diff --git a/.gitignore b/.gitignore index 9701bfe..1b15afa 100644 --- a/.gitignore +++ b/.gitignore @@ -1,10 +1,19 @@ +**/.DS_store +.vscode/ +**/*.so +**/*.dylib build +cmake-build-*/ +.idea/ +**/*.so +**/*.so.* _skbuild dist public src/trimem/_version.py -*.egg-info +**/*.egg-info .eggs *.so __pycache__ *.swp +venv diff --git a/.gitmodules b/.gitmodules index 59b6e49..27872de 100644 --- a/.gitmodules +++ b/.gitmodules @@ -1,3 +1,6 @@ [submodule "OpenMesh"] path = OpenMesh url = https://gitlab.vci.rwth-aachen.de:9000/OpenMesh/OpenMesh.git +[submodule "lammps"] + path = lammps + url = git@github.com:lammps/lammps.git diff --git a/README.md b/README.md index 0515135..8e6ae13 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,9 @@ -# Trimem +# TriLmp -**Trimem** is a python package for the Monte Carlo simulation of lipid -membranes according to the Helfrich theory [^Helfrich1973]. +**TriLmp** is a modified version of the **Trimem** python package for the Monte Carlo simulation of lipid +membranes according to the Helfrich theory [^Helfrich1973]. It allows for the direct use for MD simulations +in connection with LAMMPS via the python interface of the latter. Hereby the calculation of the surface repulsion +is dealt with by LAMMPS instead of Trimem. [^Helfrich1973]: Helfrich, W. (1973) Elastic properties of lipid bilayers: Theory and possible experiments. Zeitschrift für Naturforschung C, @@ -9,19 +11,118 @@ membranes according to the Helfrich theory [^Helfrich1973]. ## Installation -Trimem can be installed using pip: +We suggest installing TriLmp in a conda environment and then install trimem/trilmp as a editable install. +This allows you to alter trilmp functionality by directly tinkering with the src/trimem/trilmp.py file. +As trilmp is reliant on a lot of LAMMPS command-string which are not all parametrized via the TriLmp object, +an editable install should be a bit more flexible. + + +### Conda Environment + +To set up a conda environment including some prerequisites use: + +```bash +conda create -n Trienv +conda install -n Trienv scikit-build libgcc pybind11 +conda activate Trienv +``` +Make sure the evironment is activated throughout the rest of the setup! + +### Trimem/Trilmp +TriLmp can be installed using pip: +Note that this folder will be the actual location of the modules with an editable install. +I.e. if you change something in the python code here, effects will be immediate. +In case you want to change something on the c++ side: run "python3 setup.py build" to compile and copy +the libaries to the src/trimem folder as described below. + +```bash + git clone --recurse-submodules https://github.com/Saric-Group/trimem_sbeady.git + + cd trimem_sbeady + git submodule update + pip install -e . +``` + +In case they are not build during install one can compile the shared libraries +using +```bash +python3 setup.py build +``` + +Finally some shared libraries have to be copied manually from the _skbuild folder. +The names depends on system and python verison! +-> all the .so files should be placed in the src/trimem folder + +```bash +cp _skbuild/linux-x86_64-3.11/cmake-build/core.cpython-311-x86_64-linux-gnu.so src/trimem/. +cp _skbuild/linux-x86_64-3.11/cmake-build/libtrimem.so src/trimem/. +cp _skbuild/linux-x86_64-3.11/cmake-build/Build/lib/* src/trimem/. +``` + +### LAMMPS +LAMMPs has to be installed using python shared libraries and some packages (can be extended). +If you already have lammps you might just have to reinstall it. In any case you will have to +perform the python install using your Trienv environment. + +To get lammps from git ( go back to the directory where you want to have your install folder) + +```bash +git clone -b stable https://github.com/lammps/lammps.git lammps +``` +!!!! IMPORTANT !!!! +Before proceeding further you have to place some files in the lammps/src folder to enable the nonreciprocal and nonreciprocal/omp pair_styles. +In the folder nonrec in the trimem_sbeady repositry you find pair_nonreciprocal.cpp/.h and pair_nonreciprocal_omp.cpp/.h . +The two files pair_nonreciprocal have to be placed in the lammps/src folder and the two pair_nonreciprocal_omp files in the lammps/src/OPENMP folder. +Now we can start installing the LAMMPS. First go to the lammps directory and create the build folder. +```bash +cd lammps +mkdir build +cd build +``` + +Next we have to determine the python executable path. You can do that from the python console +using +```bash +python3 +import sys +print(sys.executable) +``` +which should print something like + +```bash +/nfs/scistore15/saricgrp/Your_folder/.conda/envs/Trienv/bin/python3 +``` +and will be referred to as "python_path" in the next bash command. Not that this enables PyLammps this specific conda environment only! + +Now we can set up the makefiles and build LAMMPS w +REMARK: -D PKG_ASPHERE=yes is not stricly necessary in what comes next, but instead you can add whatever package you have in mind for your simulations. + +```bash +cmake -D BUILD_OMP=yes -D BUILD_SHARED_LIBS=yes -D PYTHON_EXECUTABLE="python_path" -D PKG_MOLECULE=yes -D PKG_PYTHON=yes -D PKG_OPENMP=yes -D PKG_EXTRA-PAIR=yes -D PKG_ASPHERE=yes ../cmake +cmake --build . +``` + +Finally to make LAMMPS accessible for python, i.e. making and copying the shared libaries. ```bash - git clone --recurse-submodules https://github.com/bio-phys/trimem.git - pip install trimem/ +make install-python ``` -We suggest the installation using the `--user` flag to `pip`. Alternatively, -we recommend to consider the usage of virtual environments to isolate the -installation of trimem, see, e.g., [here](https://packaging.python.org/en/latest/guides/installing-using-pip-and-virtual-environments/#creating-a-virtual-environment). + + + + + + + + + + ### Dependencies + +(Rest is CopyPaste from Trimem) Trimem builds upon the generic mesh data structure [OpenMesh](https://www.graphics.rwth-aachen.de/software/openmesh/), which is included as a submodule that is pulled in upon `git clone` via the @@ -39,6 +140,7 @@ automatically installed: * scipy * h5py * meshio +* psutil Documentation and tests further require: diff --git a/__init__.py b/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/clean.sh b/clean.sh new file mode 100755 index 0000000..60c9282 --- /dev/null +++ b/clean.sh @@ -0,0 +1,10 @@ +#!/bin/bash +rm -rdf trimem.egg-info +rm -rdf cmake-build-debug +rm -rdf _skbuild/ +rm -rdf src/trimem.egg-info +rm -rdf src/trimem/*.so +rm -rdf src/trimem/*.dylib +rm -rdf src/trimem/testd +rm -rdf src/trimem/__pycache__/ +rm -rdf src/debug/testd \ No newline at end of file diff --git a/copy_libs.sh b/copy_libs.sh new file mode 100755 index 0000000..e5e8b4a --- /dev/null +++ b/copy_libs.sh @@ -0,0 +1,4 @@ +#!/bin/bash +cp _skbuild/*/cmake-build/Build/lib/* src/trimem/ +cp _skbuild/*/cmake-build/*.so src/trimem/ +cp _skbuild/*/cmake-build/*.dylib src/trimem/ \ No newline at end of file diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000..35689c5 --- /dev/null +++ b/environment.yml @@ -0,0 +1,27 @@ +name: trilmp +channels: + - conda-forge +dependencies: + - python==3.11 + - scikit-build + - cmake + - pybind11 + - pip + + - numpy + - scipy + - h5py + - meshio + - trimesh + - psutil + - pytest + # - lammps #by default has no openmp package activated, so we build it. + # lammps reqs + + - cmake + - make + - compilers + - mpich #mpi + - llvm-openmp + + \ No newline at end of file diff --git a/examples/custom_interactions.py b/examples/custom_interactions.py new file mode 100644 index 0000000..e931fe9 --- /dev/null +++ b/examples/custom_interactions.py @@ -0,0 +1,155 @@ + +import faulthandler +faulthandler.enable() + + +import trimesh +from trimem.core import TriMesh +import numpy as np +import pickle + +from trimem.mc.trilmp import TriLmp, load_checkpoint + + + +""" +In this example we want to highlight the option to define arbitrary bead-membrane and +bead-bead interactions using the setting for bead_int='custom' . +The membrane-membrane surface repulsion, necessary to avoid self-intersecting membranes +is implemented as a pair_style table/omp, created using the parameters used to initilize the TriLmp class. +To stay consistent with these one has to add additional interactions using hybrid or hybrid/overlay pairstyle. +A minimal example can be found in the definition of the set_repulsion() method of TriLmp: + + pair_style hybrid lj/cut/omp 0.1 table/omp linear 2000 + pair_coeff 1 1 table/omp trimem_srp.table trimem_srp + pair_modify pair table/omp special lj/coul 0.0 0.0 0.0 + pair_coeff 2 2 lj/cut/omp 0.0 0.0 + pair_coeff 1 2 lj/cut/omp 0.0 0.0 + +Which introduces additional to the surface repulsion via table/omp a lj/cut/omp pair style between beads and membranes. + +As illustrative example for several fucionalities of TriLmp we want to simulate the following (unphysical) scenario: +Two beads of different size placed inside a spherical membrane of volume and area V and A. The reference values for the +Voulume is set 0.2*V_init leading to a apprupt shrinking of the membrane while overall area is more or less conserved. +To make the dynamics not to aprupt we set the coefficient for the volume control kappa_v=1e4 (in contrast to 1e6 being the stiff default). +The bead interacts with the membrane with a combination of a lj for the core and a longer-ranged repulsive harmonic potential. +The two beads repell each other with combination of lj and harmonic as well but relatively strong + +To use the right size of the membrane beads we use the default size given bi 0.75*l with l being the average +distance in the initial configuration""" + +# to get the avg distance we use a method from the Trimem shared libray +import trimesh +import trimem.core as m +from trimem.core import TriMesh +from trimem.mc.mesh import Mesh +import trimesh.creation + +mesh = trimesh.creation.icosphere(5) +mesh.vertices=mesh.vertices*2 +a, l = m.avg_tri_props(Mesh(points=mesh.vertices, cells=mesh.faces).trimesh) + +sigma12=0.5*(1.0+0.75*l) # assuming a bead 1 of diameter 1 +sigma13=0.5*(1.5+0.75*l) # assuming a bead 2 of diameter 1.5 +sigma23=0.5*(1.5+1.0) + +""" +By using the parameter bead_int='custom' the bead_int_params will be used as a command string. +Note that the parameter additonal_command could also be used to overwrite previous commands in the LAMMPS initialisation. +So to set the interactions we have to create a string block like the following +""" + +custom_interactions=f""" +pair_style hybrid/overlay lj/cut/omp 1.0 harmonic/cut/omp table/omp linear 2000 + pair_coeff 1 1 table/omp trimem_srp.table trimem_srp + pair_modify pair table/omp special lj/coul 0.0 0.0 0.0 + pair_coeff 2 2 lj/cut/omp 0.0 0.0 + pair_coeff 3 3 lj/cut/omp 0.0 0.0 + pair_coeff 1 2 lj/cut/omp 1.5 {sigma12} {2.2*sigma12} + pair_coeff 1 3 lj/cut/omp 1.5 {sigma13} {2.2*sigma13} + pair_coeff 2 3 lj/cut/omp 1.0 {sigma23} {2.2*sigma23} + pair_coeff 1 2 harmonic/cut/omp 10 {2.2*sigma12} + pair_coeff 1 3 harmonic/cut/omp 10 {2.2*sigma13} + + pair_coeff 1 1 harmonic/cut/omp 0.0 0.0 + pair_coeff 2 2 harmonic/cut/omp 0.0 0.0 + pair_coeff 3 3 harmonic/cut/omp 0.0 0.0 + + pair_coeff 2 3 harmonic/cut/omp 500.0 {4*sigma23} + +""" + + +""" +Now we only have to initialize the TriLmp Class accordingly and use the .run() method +""" + + + + +trilmp=TriLmp(mesh_points=mesh.vertices, # input mesh + mesh_faces=mesh.faces, + initialize=True, # use mesh to initialize mesh reference + output_prefix='custom_trilmp', # prefix for output filenames + checkpoint_every=1000, # interval of checkpoints (alternating pickles) + thin=1, # write out + num_steps=5000, # number of steps in simulation (overwritten if trilmp.run(N=new_number) + info=0, # output hmc/flip info every ith step + performance_increment=10, # output performace stats to prefix_performance.dat file + energy_increment=1000, # output energies to energies.dat file + initial_temperature=1.0, # initial temperature -> for HMC + output_format='lammps_txt_folder', # choose different formats for 'lammps_txt', 'lammps_txt_folder' or 'h5_custom' + ## <- this setting creates dict /lmp_trj + + n_types=2, + bead_pos=np.asarray([[-1.49,0,0],[+1.23,0,0]]), # place bead inside membrane + bead_vel=None, # no intial velocity for beads + bead_sizes=(1.0,1.5), # diameter of bead + bead_int='custom', # use custom setting to overwrite existing settings + bead_int_params=custom_interactions, + bead_types=(2,3), # <- bead type for single particle (membrane -> type 1, beads type 2,3,....) + bead_masses=(1.0,1.0), + kappa_v=1e4, # make volume constraint less stiff + volume_frac=0.2, # set referrence value for membrane volume to 0.2*V0 + kappa_c=0.0, # turn of constraint on mean curvature + box=(-5,5,-5,5,-5,5), # set box manually + + + + thermal_velocities=False, # no reset of vel at start of MD traj + pure_MD=True, # no metropolis rsetting of positions + langevin_thermostat=True, # use langevin thermostat -> BD sim + langevin_damp=0.01, # damping + langevin_seed=1, # seed for BD + additional_command=None # here you could also add the custom_interactions + # but this parameter is intedend for manipulating/overwriting other lammps params + ) + +# create specific checkpoint to be used as e.g. as common starting point for different simulations +trilmp.make_checkpoint(force_name='test.cpt') + +# load a checkpoint with a specific name -> otherwise load last checkpoint associated with output_prefix (see function definition in trilmp.py) +trilmp=load_checkpoint('test.cpt',alt='explicit') + +trilmp.run() + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/example_2024/launch.in b/examples/example_2024/launch.in new file mode 100644 index 0000000..59e70eb --- /dev/null +++ b/examples/example_2024/launch.in @@ -0,0 +1 @@ +python source here "from pathlib import Path; exec(Path('launch.py').read_text())" \ No newline at end of file diff --git a/examples/example_2024/launch.py b/examples/example_2024/launch.py new file mode 100644 index 0000000..b475f77 --- /dev/null +++ b/examples/example_2024/launch.py @@ -0,0 +1,1502 @@ +# ---------------------------------------------------------------------# +# TriLMP membrane patch # +# Author: Maitane Muñoz-Basagoiti (maitane.munoz-basagoiti@ista.ac.at) # +# # +# This code launches TriLMP (clean version) for a fluid membrane. # +# ---------------------------------------------------------------------# + +from pathlib import Path + +import numpy as np +import pandas as pd +import trimesh + +from trimem.mc.trilmp import TriLmp + +Path("checkpoints").mkdir(exist_ok=True) +# mesh initialization +mesh_coordinates = pd.read_csv( + "mesh_coordinates.dat", header=None, index_col=False, sep=" " +) +mesh_coordinates_array = mesh_coordinates[[0, 1, 2]].to_numpy() +mesh_faces = pd.read_csv("mesh_faces.dat", header=None, index_col=False, sep=" ") +mesh_faces_array = mesh_faces[[0, 1, 2]].to_numpy() +mesh = trimesh.Trimesh(vertices=mesh_coordinates_array, faces=mesh_faces_array) + +N = len(mesh.vertices) + +# rescaling mesh distances +desired_average_distance = 1.05 +current_average_distance = np.mean(mesh.edges_unique_length) +print("Current_average_distance:", current_average_distance) + +scaling = desired_average_distance / current_average_distance +mesh.vertices *= scaling + +print(f"MESH VERTICES : ", len(mesh.vertices)) +print(f"MESH FACES : ", len(mesh.faces)) +print(f"MESH EDGES : ", len(mesh.edges)) + +# initialization of the trilmp object +trilmp = TriLmp( + initialize=True, # use mesh to initialize mesh reference + debug_mode=True, # DEBUGGING: print everything + periodic=True, + num_particle_types=2, # PART. SPECIES: total particle species in system + mass_particle_type=[1.0, 1.0], # PART. SPECIES: mass of species in system + group_particle_type=[ + "vertices", + "bead", + ], # PART. SPECIES: group names for species in system + mesh_points=mesh.vertices, # input mesh vertices + mesh_faces=mesh.faces, # input of the mesh faces + vertices_at_edge=[ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 51, + 52, + 53, + 54, + 55, + 56, + 57, + 58, + 59, + 60, + 61, + 62, + 63, + 64, + 65, + 66, + 67, + 68, + 69, + 70, + 71, + 72, + 73, + 74, + 75, + 76, + 77, + 78, + 79, + 80, + 81, + 82, + 83, + 84, + 85, + 86, + 87, + 88, + 89, + 90, + 91, + 92, + 93, + 94, + 95, + 96, + 97, + 98, + 99, + 100, + 199, + 200, + 299, + 300, + 399, + 400, + 499, + 500, + 599, + 600, + 699, + 700, + 799, + 800, + 899, + 900, + 999, + 1000, + 1099, + 1100, + 1199, + 1200, + 1299, + 1300, + 1399, + 1400, + 1499, + 1500, + 1599, + 1600, + 1699, + 1700, + 1799, + 1800, + 1899, + 1900, + 1999, + 2000, + 2099, + 2100, + 2199, + 2200, + 2299, + 2300, + 2399, + 2400, + 2499, + 2500, + 2599, + 2600, + 2699, + 2700, + 2799, + 2800, + 2899, + 2900, + 2999, + 3000, + 3099, + 3100, + 3199, + 3200, + 3299, + 3300, + 3399, + 3400, + 3499, + 3500, + 3599, + 3600, + 3699, + 3700, + 3799, + 3800, + 3899, + 3900, + 3999, + 4000, + 4099, + 4100, + 4199, + 4200, + 4299, + 4300, + 4399, + 4400, + 4499, + 4500, + 4599, + 4600, + 4699, + 4700, + 4799, + 4800, + 4899, + 4900, + 4999, + 5000, + 5099, + 5100, + 5199, + 5200, + 5299, + 5300, + 5399, + 5400, + 5499, + 5500, + 5599, + 5600, + 5699, + 5700, + 5799, + 5800, + 5899, + 5900, + 5999, + 6000, + 6099, + 6100, + 6199, + 6200, + 6299, + 6300, + 6399, + 6400, + 6499, + 6500, + 6599, + 6600, + 6699, + 6700, + 6799, + 6800, + 6899, + 6900, + 6999, + 7000, + 7099, + 7100, + 7199, + 7200, + 7299, + 7300, + 7399, + 7400, + 7499, + 7500, + 7599, + 7600, + 7699, + 7700, + 7799, + 7800, + 7899, + 7900, + 7999, + 8000, + 8099, + 8100, + 8199, + 8200, + 8299, + 8300, + 8399, + 8400, + 8499, + 8500, + 8599, + 8600, + 8699, + 8700, + 8799, + 8800, + 8899, + 8900, + 8999, + 9000, + 9099, + 9100, + 9199, + 9200, + 9299, + 9300, + 9399, + 9400, + 9499, + 9500, + 9599, + 9600, + 9699, + 9700, + 9799, + 9800, + 9899, + 9900, + 9999, + 10000, + 10099, + 10100, + 10199, + 10200, + 10299, + 10300, + 10399, + 10400, + 10499, + 10500, + 10599, + 10600, + 10699, + 10700, + 10799, + 10800, + 10899, + 10900, + 10999, + 11000, + 11099, + 11100, + 11199, + 11200, + 11299, + 11300, + 11399, + 11400, + 11401, + 11402, + 11403, + 11404, + 11405, + 11406, + 11407, + 11408, + 11409, + 11410, + 11411, + 11412, + 11413, + 11414, + 11415, + 11416, + 11417, + 11418, + 11419, + 11420, + 11421, + 11422, + 11423, + 11424, + 11425, + 11426, + 11427, + 11428, + 11429, + 11430, + 11431, + 11432, + 11433, + 11434, + 11435, + 11436, + 11437, + 11438, + 11439, + 11440, + 11441, + 11442, + 11443, + 11444, + 11445, + 11446, + 11447, + 11448, + 11449, + 11450, + 11451, + 11452, + 11453, + 11454, + 11455, + 11456, + 11457, + 11458, + 11459, + 11460, + 11461, + 11462, + 11463, + 11464, + 11465, + 11466, + 11467, + 11468, + 11469, + 11470, + 11471, + 11472, + 11473, + 11474, + 11475, + 11476, + 11477, + 11478, + 11479, + 11480, + 11481, + 11482, + 11483, + 11484, + 11485, + 11486, + 11487, + 11488, + 11489, + 11490, + 11491, + 11492, + 11493, + 11494, + 11495, + 11496, + 11497, + 11498, + 11499, + ], + kappa_b=20, # MEMBRANE MECHANICS: bending modulus (kB T) + kappa_a=3.0, # MEMBRANE MECHANICS: constraint on area change from target value (kB T) + kappa_v=0, # MEMBRANE MECHANICS: constraint on volume change from target value (kB T) + kappa_c=0.0, # MEMBRANE MECHANICS: constraint on area difference change (kB T) + kappa_t=10000.0, # MEMBRANE MECHANICS: tethering potential to constrain edge length (kB T) + kappa_r=1000.0, # MEMBRANE MECHANICS: repulsive potential to prevent surface intersection (kB T) + area_frac=-1.0, # CHOOSE WHAT VERSION OF THE HAMILTONIAN + step_size=0.001, # FLUIDITY ---- MD PART SIMULATION: timestep of the simulation + traj_steps=100, # FLUIDITY ---- MD PART SIMULATION: number of MD steps before bond flipping + flip_ratio=0.2, # MC PART SIMULATION: fraction of edges to flip + initial_temperature=1.0, # MD PART SIMULATION: temperature of the system + pure_MD=True, # MD PART SIMULATION: accept every MD trajectory + switch_mode="random", # MD/MC PART SIMULATION: 'random' or 'alternating' flip-or-move + box=( + -59.74782608695652, + 59.75217391304348, + -59.36344801571301, + 59.36344801571298, + -20, + 220, + ), # MD PART SIMULATION: simulation box properties, periodic + equilibration_rounds=100, # MD PART SIMULATION: HOW LONG DO WE LET THE MEMBRANE EQUILIBRATE + info=5000, # OUTPUT: frequency output in shell + thin=5000, # OUTPUT: frequency trajectory output + performance_increment=1000, # OUTPUT: output performace stats to prefix_performance.dat file - PRINTED MD+MC FREQUENCY + energy_increment=1000, # OUTPUT: output energies to energies.dat file - PRINTED MD FREQUENCY + checkpoint_every=100 + * 5000, # OUTPUT: interval of checkpoints (alternating pickles) - PRINTED MD+MC FREQUENCY + n_beads=1, # NUMBER OF EXTERNAL BEADS + n_bead_types=1, # NUMBER OF EXTERNAL BEAD TYPES + bead_pos=np.array([[0, 0, 6.050000000000001]]), # POSITION OF THE EXTERNAL BEADS + bead_types=np.array([2]), # BEAD TYPES (By default type 2 when single particle) + bead_sizes=np.array([10]), + n_bond_types=2, # BOND TYPES (to account for the tether) +) + +# -------------------------# +# LAMMPS MODIFICATIONS # +# -------------------------# + +# ................................................. +# GROUPS +# ................................................. + +trilmp.lmp.command("group vertex_edge id 1") +trilmp.lmp.command("group vertex_edge id 2") +trilmp.lmp.command("group vertex_edge id 3") +trilmp.lmp.command("group vertex_edge id 4") +trilmp.lmp.command("group vertex_edge id 5") +trilmp.lmp.command("group vertex_edge id 6") +trilmp.lmp.command("group vertex_edge id 7") +trilmp.lmp.command("group vertex_edge id 8") +trilmp.lmp.command("group vertex_edge id 9") +trilmp.lmp.command("group vertex_edge id 10") +trilmp.lmp.command("group vertex_edge id 11") +trilmp.lmp.command("group vertex_edge id 12") +trilmp.lmp.command("group vertex_edge id 13") +trilmp.lmp.command("group vertex_edge id 14") +trilmp.lmp.command("group vertex_edge id 15") +trilmp.lmp.command("group vertex_edge id 16") +trilmp.lmp.command("group vertex_edge id 17") +trilmp.lmp.command("group vertex_edge id 18") +trilmp.lmp.command("group vertex_edge id 19") +trilmp.lmp.command("group vertex_edge id 20") +trilmp.lmp.command("group vertex_edge id 21") +trilmp.lmp.command("group vertex_edge id 22") +trilmp.lmp.command("group vertex_edge id 23") +trilmp.lmp.command("group vertex_edge id 24") +trilmp.lmp.command("group vertex_edge id 25") +trilmp.lmp.command("group vertex_edge id 26") +trilmp.lmp.command("group vertex_edge id 27") +trilmp.lmp.command("group vertex_edge id 28") +trilmp.lmp.command("group vertex_edge id 29") +trilmp.lmp.command("group vertex_edge id 30") +trilmp.lmp.command("group vertex_edge id 31") +trilmp.lmp.command("group vertex_edge id 32") +trilmp.lmp.command("group vertex_edge id 33") +trilmp.lmp.command("group vertex_edge id 34") +trilmp.lmp.command("group vertex_edge id 35") +trilmp.lmp.command("group vertex_edge id 36") +trilmp.lmp.command("group vertex_edge id 37") +trilmp.lmp.command("group vertex_edge id 38") +trilmp.lmp.command("group vertex_edge id 39") +trilmp.lmp.command("group vertex_edge id 40") +trilmp.lmp.command("group vertex_edge id 41") +trilmp.lmp.command("group vertex_edge id 42") +trilmp.lmp.command("group vertex_edge id 43") +trilmp.lmp.command("group vertex_edge id 44") +trilmp.lmp.command("group vertex_edge id 45") +trilmp.lmp.command("group vertex_edge id 46") +trilmp.lmp.command("group vertex_edge id 47") 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vertex_edge id 1601") +trilmp.lmp.command("group vertex_edge id 1700") +trilmp.lmp.command("group vertex_edge id 1701") +trilmp.lmp.command("group vertex_edge id 1800") +trilmp.lmp.command("group vertex_edge id 1801") +trilmp.lmp.command("group vertex_edge id 1900") +trilmp.lmp.command("group vertex_edge id 1901") +trilmp.lmp.command("group vertex_edge id 2000") +trilmp.lmp.command("group vertex_edge id 2001") +trilmp.lmp.command("group vertex_edge id 2100") +trilmp.lmp.command("group vertex_edge id 2101") +trilmp.lmp.command("group vertex_edge id 2200") +trilmp.lmp.command("group vertex_edge id 2201") +trilmp.lmp.command("group vertex_edge id 2300") +trilmp.lmp.command("group vertex_edge id 2301") +trilmp.lmp.command("group vertex_edge id 2400") +trilmp.lmp.command("group vertex_edge id 2401") +trilmp.lmp.command("group vertex_edge id 2500") +trilmp.lmp.command("group vertex_edge id 2501") +trilmp.lmp.command("group vertex_edge id 2600") +trilmp.lmp.command("group vertex_edge id 2601") +trilmp.lmp.command("group vertex_edge id 2700") +trilmp.lmp.command("group vertex_edge id 2701") +trilmp.lmp.command("group vertex_edge id 2800") +trilmp.lmp.command("group vertex_edge id 2801") +trilmp.lmp.command("group vertex_edge id 2900") +trilmp.lmp.command("group vertex_edge id 2901") +trilmp.lmp.command("group vertex_edge id 3000") +trilmp.lmp.command("group vertex_edge id 3001") +trilmp.lmp.command("group vertex_edge id 3100") +trilmp.lmp.command("group vertex_edge id 3101") +trilmp.lmp.command("group vertex_edge id 3200") +trilmp.lmp.command("group vertex_edge id 3201") +trilmp.lmp.command("group vertex_edge id 3300") +trilmp.lmp.command("group vertex_edge id 3301") +trilmp.lmp.command("group vertex_edge id 3400") +trilmp.lmp.command("group vertex_edge id 3401") +trilmp.lmp.command("group vertex_edge id 3500") +trilmp.lmp.command("group vertex_edge id 3501") +trilmp.lmp.command("group vertex_edge id 3600") +trilmp.lmp.command("group vertex_edge id 3601") 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+trilmp.lmp.command("group vertex_edge id 11426") +trilmp.lmp.command("group vertex_edge id 11427") +trilmp.lmp.command("group vertex_edge id 11428") +trilmp.lmp.command("group vertex_edge id 11429") +trilmp.lmp.command("group vertex_edge id 11430") +trilmp.lmp.command("group vertex_edge id 11431") +trilmp.lmp.command("group vertex_edge id 11432") +trilmp.lmp.command("group vertex_edge id 11433") +trilmp.lmp.command("group vertex_edge id 11434") +trilmp.lmp.command("group vertex_edge id 11435") +trilmp.lmp.command("group vertex_edge id 11436") +trilmp.lmp.command("group vertex_edge id 11437") +trilmp.lmp.command("group vertex_edge id 11438") +trilmp.lmp.command("group vertex_edge id 11439") +trilmp.lmp.command("group vertex_edge id 11440") +trilmp.lmp.command("group vertex_edge id 11441") +trilmp.lmp.command("group vertex_edge id 11442") +trilmp.lmp.command("group vertex_edge id 11443") +trilmp.lmp.command("group vertex_edge id 11444") +trilmp.lmp.command("group vertex_edge id 11445") 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+trilmp.lmp.command("group vertex_edge id 11486") +trilmp.lmp.command("group vertex_edge id 11487") +trilmp.lmp.command("group vertex_edge id 11488") +trilmp.lmp.command("group vertex_edge id 11489") +trilmp.lmp.command("group vertex_edge id 11490") +trilmp.lmp.command("group vertex_edge id 11491") +trilmp.lmp.command("group vertex_edge id 11492") +trilmp.lmp.command("group vertex_edge id 11493") +trilmp.lmp.command("group vertex_edge id 11494") +trilmp.lmp.command("group vertex_edge id 11495") +trilmp.lmp.command("group vertex_edge id 11496") +trilmp.lmp.command("group vertex_edge id 11497") +trilmp.lmp.command("group vertex_edge id 11498") +trilmp.lmp.command("group vertex_edge id 11499") +trilmp.lmp.command("group vertex_edge id 11500") +trilmp.lmp.command("group bottomline id 1") +trilmp.lmp.command("group bottomline id 2") +trilmp.lmp.command("group bottomline id 3") +trilmp.lmp.command("group bottomline id 4") +trilmp.lmp.command("group bottomline id 5") +trilmp.lmp.command("group bottomline id 6") +trilmp.lmp.command("group bottomline id 7") +trilmp.lmp.command("group bottomline id 8") +trilmp.lmp.command("group bottomline id 9") +trilmp.lmp.command("group bottomline id 10") +trilmp.lmp.command("group bottomline id 11") +trilmp.lmp.command("group bottomline id 12") +trilmp.lmp.command("group bottomline id 13") +trilmp.lmp.command("group bottomline id 14") +trilmp.lmp.command("group bottomline id 15") +trilmp.lmp.command("group bottomline id 16") +trilmp.lmp.command("group bottomline id 17") +trilmp.lmp.command("group bottomline id 18") +trilmp.lmp.command("group bottomline id 19") +trilmp.lmp.command("group bottomline id 20") +trilmp.lmp.command("group bottomline id 21") +trilmp.lmp.command("group bottomline id 22") +trilmp.lmp.command("group bottomline id 23") +trilmp.lmp.command("group bottomline id 24") +trilmp.lmp.command("group bottomline id 25") +trilmp.lmp.command("group bottomline id 26") +trilmp.lmp.command("group bottomline id 27") +trilmp.lmp.command("group bottomline id 28") +trilmp.lmp.command("group bottomline id 29") +trilmp.lmp.command("group bottomline id 30") +trilmp.lmp.command("group bottomline id 31") +trilmp.lmp.command("group bottomline id 32") +trilmp.lmp.command("group bottomline id 33") +trilmp.lmp.command("group bottomline id 34") +trilmp.lmp.command("group bottomline id 35") +trilmp.lmp.command("group bottomline id 36") +trilmp.lmp.command("group bottomline id 37") +trilmp.lmp.command("group bottomline id 38") +trilmp.lmp.command("group bottomline id 39") +trilmp.lmp.command("group bottomline id 40") +trilmp.lmp.command("group bottomline id 41") +trilmp.lmp.command("group bottomline id 42") +trilmp.lmp.command("group bottomline id 43") +trilmp.lmp.command("group bottomline id 44") +trilmp.lmp.command("group bottomline id 45") +trilmp.lmp.command("group bottomline id 46") +trilmp.lmp.command("group bottomline id 47") +trilmp.lmp.command("group bottomline id 48") +trilmp.lmp.command("group bottomline id 49") +trilmp.lmp.command("group bottomline id 50") +trilmp.lmp.command("group bottomline id 51") +trilmp.lmp.command("group bottomline id 52") +trilmp.lmp.command("group bottomline id 53") +trilmp.lmp.command("group bottomline id 54") +trilmp.lmp.command("group bottomline id 55") +trilmp.lmp.command("group bottomline id 56") +trilmp.lmp.command("group bottomline id 57") +trilmp.lmp.command("group bottomline id 58") +trilmp.lmp.command("group bottomline id 59") +trilmp.lmp.command("group bottomline id 60") +trilmp.lmp.command("group bottomline id 61") +trilmp.lmp.command("group bottomline id 62") +trilmp.lmp.command("group bottomline id 63") +trilmp.lmp.command("group bottomline id 64") +trilmp.lmp.command("group bottomline id 65") +trilmp.lmp.command("group bottomline id 66") +trilmp.lmp.command("group bottomline id 67") +trilmp.lmp.command("group bottomline id 68") +trilmp.lmp.command("group bottomline id 69") +trilmp.lmp.command("group bottomline id 70") +trilmp.lmp.command("group bottomline id 71") +trilmp.lmp.command("group bottomline id 72") +trilmp.lmp.command("group bottomline id 73") +trilmp.lmp.command("group bottomline id 74") +trilmp.lmp.command("group bottomline id 75") +trilmp.lmp.command("group bottomline id 76") +trilmp.lmp.command("group bottomline id 77") +trilmp.lmp.command("group bottomline id 78") +trilmp.lmp.command("group bottomline id 79") +trilmp.lmp.command("group bottomline id 80") +trilmp.lmp.command("group bottomline id 81") +trilmp.lmp.command("group bottomline id 82") +trilmp.lmp.command("group bottomline id 83") +trilmp.lmp.command("group bottomline id 84") +trilmp.lmp.command("group bottomline id 85") +trilmp.lmp.command("group bottomline id 86") +trilmp.lmp.command("group bottomline id 87") +trilmp.lmp.command("group bottomline id 88") +trilmp.lmp.command("group bottomline id 89") +trilmp.lmp.command("group bottomline id 90") +trilmp.lmp.command("group bottomline id 91") +trilmp.lmp.command("group bottomline id 92") +trilmp.lmp.command("group bottomline id 93") +trilmp.lmp.command("group bottomline id 94") +trilmp.lmp.command("group bottomline id 95") +trilmp.lmp.command("group bottomline id 96") +trilmp.lmp.command("group bottomline id 97") +trilmp.lmp.command("group bottomline id 98") +trilmp.lmp.command("group bottomline id 99") +trilmp.lmp.command("group bottomline id 100") +trilmp.lmp.command("group topline id 11401") +trilmp.lmp.command("group topline id 11402") +trilmp.lmp.command("group topline id 11403") +trilmp.lmp.command("group topline id 11404") +trilmp.lmp.command("group topline id 11405") +trilmp.lmp.command("group topline id 11406") +trilmp.lmp.command("group topline id 11407") +trilmp.lmp.command("group topline id 11408") +trilmp.lmp.command("group topline id 11409") +trilmp.lmp.command("group topline id 11410") +trilmp.lmp.command("group topline id 11411") +trilmp.lmp.command("group topline id 11412") +trilmp.lmp.command("group topline id 11413") +trilmp.lmp.command("group topline id 11414") +trilmp.lmp.command("group topline id 11415") +trilmp.lmp.command("group topline id 11416") +trilmp.lmp.command("group topline id 11417") +trilmp.lmp.command("group topline id 11418") +trilmp.lmp.command("group topline id 11419") +trilmp.lmp.command("group topline id 11420") +trilmp.lmp.command("group topline id 11421") +trilmp.lmp.command("group topline id 11422") +trilmp.lmp.command("group topline id 11423") +trilmp.lmp.command("group topline id 11424") +trilmp.lmp.command("group topline id 11425") +trilmp.lmp.command("group topline id 11426") +trilmp.lmp.command("group topline id 11427") +trilmp.lmp.command("group topline id 11428") +trilmp.lmp.command("group topline id 11429") +trilmp.lmp.command("group topline id 11430") +trilmp.lmp.command("group topline id 11431") +trilmp.lmp.command("group topline id 11432") +trilmp.lmp.command("group topline id 11433") +trilmp.lmp.command("group topline id 11434") +trilmp.lmp.command("group topline id 11435") +trilmp.lmp.command("group topline id 11436") +trilmp.lmp.command("group topline id 11437") +trilmp.lmp.command("group topline id 11438") +trilmp.lmp.command("group topline id 11439") +trilmp.lmp.command("group topline id 11440") +trilmp.lmp.command("group topline id 11441") +trilmp.lmp.command("group topline id 11442") +trilmp.lmp.command("group topline id 11443") +trilmp.lmp.command("group topline id 11444") +trilmp.lmp.command("group topline id 11445") +trilmp.lmp.command("group topline id 11446") +trilmp.lmp.command("group topline id 11447") +trilmp.lmp.command("group topline id 11448") +trilmp.lmp.command("group topline id 11449") +trilmp.lmp.command("group topline id 11450") +trilmp.lmp.command("group topline id 11451") +trilmp.lmp.command("group topline id 11452") +trilmp.lmp.command("group topline id 11453") +trilmp.lmp.command("group topline id 11454") +trilmp.lmp.command("group topline id 11455") +trilmp.lmp.command("group topline id 11456") +trilmp.lmp.command("group topline id 11457") +trilmp.lmp.command("group topline id 11458") +trilmp.lmp.command("group topline id 11459") +trilmp.lmp.command("group topline id 11460") +trilmp.lmp.command("group topline id 11461") +trilmp.lmp.command("group topline id 11462") +trilmp.lmp.command("group topline id 11463") +trilmp.lmp.command("group topline id 11464") +trilmp.lmp.command("group topline id 11465") +trilmp.lmp.command("group topline id 11466") +trilmp.lmp.command("group topline id 11467") +trilmp.lmp.command("group topline id 11468") +trilmp.lmp.command("group topline id 11469") +trilmp.lmp.command("group topline id 11470") +trilmp.lmp.command("group topline id 11471") +trilmp.lmp.command("group topline id 11472") +trilmp.lmp.command("group topline id 11473") +trilmp.lmp.command("group topline id 11474") +trilmp.lmp.command("group topline id 11475") +trilmp.lmp.command("group topline id 11476") +trilmp.lmp.command("group topline id 11477") +trilmp.lmp.command("group topline id 11478") +trilmp.lmp.command("group topline id 11479") +trilmp.lmp.command("group topline id 11480") +trilmp.lmp.command("group topline id 11481") +trilmp.lmp.command("group topline id 11482") +trilmp.lmp.command("group topline id 11483") +trilmp.lmp.command("group topline id 11484") +trilmp.lmp.command("group topline id 11485") +trilmp.lmp.command("group topline id 11486") +trilmp.lmp.command("group topline id 11487") +trilmp.lmp.command("group topline id 11488") +trilmp.lmp.command("group topline id 11489") +trilmp.lmp.command("group topline id 11490") +trilmp.lmp.command("group topline id 11491") +trilmp.lmp.command("group topline id 11492") +trilmp.lmp.command("group topline id 11493") +trilmp.lmp.command("group topline id 11494") +trilmp.lmp.command("group topline id 11495") +trilmp.lmp.command("group topline id 11496") +trilmp.lmp.command("group topline id 11497") +trilmp.lmp.command("group topline id 11498") +trilmp.lmp.command("group topline id 11499") +trilmp.lmp.command("group topline id 11500") +trilmp.lmp.command("group leftline id 101") +trilmp.lmp.command("group leftline id 201") +trilmp.lmp.command("group leftline id 301") +trilmp.lmp.command("group leftline id 401") +trilmp.lmp.command("group leftline id 501") +trilmp.lmp.command("group leftline id 601") +trilmp.lmp.command("group leftline id 701") +trilmp.lmp.command("group leftline id 801") +trilmp.lmp.command("group leftline id 901") +trilmp.lmp.command("group leftline id 1001") +trilmp.lmp.command("group leftline id 1101") +trilmp.lmp.command("group leftline id 1201") +trilmp.lmp.command("group leftline id 1301") +trilmp.lmp.command("group leftline id 1401") +trilmp.lmp.command("group leftline id 1501") +trilmp.lmp.command("group leftline id 1601") +trilmp.lmp.command("group leftline id 1701") +trilmp.lmp.command("group leftline id 1801") +trilmp.lmp.command("group leftline id 1901") +trilmp.lmp.command("group leftline id 2001") +trilmp.lmp.command("group leftline id 2101") +trilmp.lmp.command("group leftline id 2201") +trilmp.lmp.command("group leftline id 2301") +trilmp.lmp.command("group leftline id 2401") +trilmp.lmp.command("group leftline id 2501") +trilmp.lmp.command("group leftline id 2601") +trilmp.lmp.command("group leftline id 2701") +trilmp.lmp.command("group leftline id 2801") +trilmp.lmp.command("group leftline id 2901") +trilmp.lmp.command("group leftline id 3001") +trilmp.lmp.command("group leftline id 3101") +trilmp.lmp.command("group leftline id 3201") +trilmp.lmp.command("group leftline id 3301") +trilmp.lmp.command("group leftline id 3401") +trilmp.lmp.command("group leftline id 3501") +trilmp.lmp.command("group leftline id 3601") +trilmp.lmp.command("group leftline id 3701") +trilmp.lmp.command("group leftline id 3801") +trilmp.lmp.command("group leftline id 3901") +trilmp.lmp.command("group leftline id 4001") +trilmp.lmp.command("group leftline id 4101") +trilmp.lmp.command("group leftline id 4201") +trilmp.lmp.command("group leftline id 4301") +trilmp.lmp.command("group leftline id 4401") +trilmp.lmp.command("group leftline id 4501") +trilmp.lmp.command("group leftline id 4601") +trilmp.lmp.command("group leftline id 4701") +trilmp.lmp.command("group leftline id 4801") +trilmp.lmp.command("group leftline id 4901") +trilmp.lmp.command("group leftline id 5001") +trilmp.lmp.command("group leftline id 5101") +trilmp.lmp.command("group leftline id 5201") +trilmp.lmp.command("group leftline id 5301") +trilmp.lmp.command("group leftline id 5401") +trilmp.lmp.command("group leftline id 5501") +trilmp.lmp.command("group leftline id 5601") +trilmp.lmp.command("group leftline id 5701") +trilmp.lmp.command("group leftline id 5801") +trilmp.lmp.command("group leftline id 5901") +trilmp.lmp.command("group leftline id 6001") +trilmp.lmp.command("group leftline id 6101") +trilmp.lmp.command("group leftline id 6201") +trilmp.lmp.command("group leftline id 6301") +trilmp.lmp.command("group leftline id 6401") +trilmp.lmp.command("group leftline id 6501") +trilmp.lmp.command("group leftline id 6601") +trilmp.lmp.command("group leftline id 6701") +trilmp.lmp.command("group leftline id 6801") +trilmp.lmp.command("group leftline id 6901") +trilmp.lmp.command("group leftline id 7001") +trilmp.lmp.command("group leftline id 7101") +trilmp.lmp.command("group leftline id 7201") +trilmp.lmp.command("group leftline id 7301") +trilmp.lmp.command("group leftline id 7401") +trilmp.lmp.command("group leftline id 7501") +trilmp.lmp.command("group leftline id 7601") +trilmp.lmp.command("group leftline id 7701") +trilmp.lmp.command("group leftline id 7801") +trilmp.lmp.command("group leftline id 7901") +trilmp.lmp.command("group leftline id 8001") +trilmp.lmp.command("group leftline id 8101") +trilmp.lmp.command("group leftline id 8201") +trilmp.lmp.command("group leftline id 8301") +trilmp.lmp.command("group leftline id 8401") +trilmp.lmp.command("group leftline id 8501") +trilmp.lmp.command("group leftline id 8601") +trilmp.lmp.command("group leftline id 8701") +trilmp.lmp.command("group leftline id 8801") +trilmp.lmp.command("group leftline id 8901") +trilmp.lmp.command("group leftline id 9001") +trilmp.lmp.command("group leftline id 9101") +trilmp.lmp.command("group leftline id 9201") +trilmp.lmp.command("group leftline id 9301") +trilmp.lmp.command("group leftline id 9401") +trilmp.lmp.command("group leftline id 9501") +trilmp.lmp.command("group leftline id 9601") +trilmp.lmp.command("group leftline id 9701") +trilmp.lmp.command("group leftline id 9801") +trilmp.lmp.command("group leftline id 9901") +trilmp.lmp.command("group leftline id 10001") +trilmp.lmp.command("group leftline id 10101") +trilmp.lmp.command("group leftline id 10201") +trilmp.lmp.command("group leftline id 10301") +trilmp.lmp.command("group leftline id 10401") +trilmp.lmp.command("group leftline id 10501") +trilmp.lmp.command("group leftline id 10601") +trilmp.lmp.command("group leftline id 10701") +trilmp.lmp.command("group leftline id 10801") +trilmp.lmp.command("group leftline id 10901") +trilmp.lmp.command("group leftline id 11001") +trilmp.lmp.command("group leftline id 11101") +trilmp.lmp.command("group leftline id 11201") +trilmp.lmp.command("group leftline id 11301") +trilmp.lmp.command("group rightline id 200") +trilmp.lmp.command("group rightline id 300") +trilmp.lmp.command("group rightline id 400") +trilmp.lmp.command("group rightline id 500") +trilmp.lmp.command("group rightline id 600") +trilmp.lmp.command("group rightline id 700") +trilmp.lmp.command("group rightline id 800") +trilmp.lmp.command("group rightline id 900") +trilmp.lmp.command("group rightline id 1000") +trilmp.lmp.command("group rightline id 1100") +trilmp.lmp.command("group rightline id 1200") +trilmp.lmp.command("group rightline id 1300") +trilmp.lmp.command("group rightline id 1400") +trilmp.lmp.command("group rightline id 1500") +trilmp.lmp.command("group rightline id 1600") +trilmp.lmp.command("group rightline id 1700") +trilmp.lmp.command("group rightline id 1800") +trilmp.lmp.command("group rightline id 1900") +trilmp.lmp.command("group rightline id 2000") +trilmp.lmp.command("group rightline id 2100") +trilmp.lmp.command("group rightline id 2200") +trilmp.lmp.command("group rightline id 2300") +trilmp.lmp.command("group rightline id 2400") +trilmp.lmp.command("group rightline id 2500") +trilmp.lmp.command("group rightline id 2600") +trilmp.lmp.command("group rightline id 2700") +trilmp.lmp.command("group rightline id 2800") +trilmp.lmp.command("group rightline id 2900") +trilmp.lmp.command("group rightline id 3000") +trilmp.lmp.command("group rightline id 3100") +trilmp.lmp.command("group rightline id 3200") +trilmp.lmp.command("group rightline id 3300") +trilmp.lmp.command("group rightline id 3400") +trilmp.lmp.command("group rightline id 3500") +trilmp.lmp.command("group rightline id 3600") +trilmp.lmp.command("group rightline id 3700") +trilmp.lmp.command("group rightline id 3800") +trilmp.lmp.command("group rightline id 3900") +trilmp.lmp.command("group rightline id 4000") +trilmp.lmp.command("group rightline id 4100") +trilmp.lmp.command("group rightline id 4200") +trilmp.lmp.command("group rightline id 4300") +trilmp.lmp.command("group rightline id 4400") +trilmp.lmp.command("group rightline id 4500") +trilmp.lmp.command("group rightline id 4600") +trilmp.lmp.command("group rightline id 4700") +trilmp.lmp.command("group rightline id 4800") +trilmp.lmp.command("group rightline id 4900") +trilmp.lmp.command("group rightline id 5000") +trilmp.lmp.command("group rightline id 5100") +trilmp.lmp.command("group rightline id 5200") +trilmp.lmp.command("group rightline id 5300") +trilmp.lmp.command("group rightline id 5400") +trilmp.lmp.command("group rightline id 5500") +trilmp.lmp.command("group rightline id 5600") +trilmp.lmp.command("group rightline id 5700") +trilmp.lmp.command("group rightline id 5800") +trilmp.lmp.command("group rightline id 5900") +trilmp.lmp.command("group rightline id 6000") +trilmp.lmp.command("group rightline id 6100") +trilmp.lmp.command("group rightline id 6200") +trilmp.lmp.command("group rightline id 6300") +trilmp.lmp.command("group rightline id 6400") +trilmp.lmp.command("group rightline id 6500") +trilmp.lmp.command("group rightline id 6600") +trilmp.lmp.command("group rightline id 6700") +trilmp.lmp.command("group rightline id 6800") +trilmp.lmp.command("group rightline id 6900") +trilmp.lmp.command("group rightline id 7000") +trilmp.lmp.command("group rightline id 7100") +trilmp.lmp.command("group rightline id 7200") +trilmp.lmp.command("group rightline id 7300") +trilmp.lmp.command("group rightline id 7400") +trilmp.lmp.command("group rightline id 7500") +trilmp.lmp.command("group rightline id 7600") +trilmp.lmp.command("group rightline id 7700") +trilmp.lmp.command("group rightline id 7800") +trilmp.lmp.command("group rightline id 7900") +trilmp.lmp.command("group rightline id 8000") +trilmp.lmp.command("group rightline id 8100") +trilmp.lmp.command("group rightline id 8200") +trilmp.lmp.command("group rightline id 8300") +trilmp.lmp.command("group rightline id 8400") +trilmp.lmp.command("group rightline id 8500") +trilmp.lmp.command("group rightline id 8600") +trilmp.lmp.command("group rightline id 8700") +trilmp.lmp.command("group rightline id 8800") +trilmp.lmp.command("group rightline id 8900") +trilmp.lmp.command("group rightline id 9000") +trilmp.lmp.command("group rightline id 9100") +trilmp.lmp.command("group rightline id 9200") +trilmp.lmp.command("group rightline id 9300") +trilmp.lmp.command("group rightline id 9400") +trilmp.lmp.command("group rightline id 9500") +trilmp.lmp.command("group rightline id 9600") +trilmp.lmp.command("group rightline id 9700") +trilmp.lmp.command("group rightline id 9800") +trilmp.lmp.command("group rightline id 9900") +trilmp.lmp.command("group rightline id 10000") +trilmp.lmp.command("group rightline id 10100") +trilmp.lmp.command("group rightline id 10200") +trilmp.lmp.command("group rightline id 10300") +trilmp.lmp.command("group rightline id 10400") +trilmp.lmp.command("group rightline id 10500") +trilmp.lmp.command("group rightline id 10600") +trilmp.lmp.command("group rightline id 10700") +trilmp.lmp.command("group rightline id 10800") +trilmp.lmp.command("group rightline id 10900") +trilmp.lmp.command("group rightline id 11000") +trilmp.lmp.command("group rightline id 11100") +trilmp.lmp.command("group rightline id 11200") +trilmp.lmp.command("group rightline id 11300") +trilmp.lmp.command("group rightline id 11400") + +trilmp.lmp.command("group BULK subtract vertices vertex_edge") + +# ................................................. +# PAIR STYLES +# ................................................. + +# increase communication cutoff +trilmp.lmp.command(f"comm_modify cutoff 11.0") + +# cleanup pair style in case +trilmp.lmp.command("pair_style none") + +# pair interactions +trilmp.lmp.command(f"pair_style hybrid/overlay table linear 2000 harmonic/cut") + +# compulsory lines +trilmp.lmp.command("pair_modify pair table special lj/coul 0.0 0.0 0.0 tail no") +trilmp.lmp.command("pair_coeff 1 1 table trimem_srp.table trimem_srp") + +# set all interactions to zero just in case for added potentials (careful with the mass and damping values) +trilmp.lmp.command("pair_coeff * * harmonic/cut 0 0") + +# ................................................. +# COMPUTES, FIXES, ETC +# ................................................. + +# dump particle trajectories (vertex coordinates) +trilmp.lmp.command(f"dump XYZ all custom 5000 trajectory.gz id type x y z") + +# compute potential energy +trilmp.lmp.command("compute PeMembrane vertices pe/atom pair") +trilmp.lmp.command("compute pe vertices reduce sum c_PeMembrane") + +# compute position CM vesicle +trilmp.lmp.command("compute MembraneCOM vertices com") + +# compute temperature of the vesicle +trilmp.lmp.command("compute TempComputeMem BULK temp") + +# print out all the computations +trilmp.lmp.command( + f"fix aveMEM all ave/time 5000 1 5000 c_TempComputeMem c_pe c_MembraneCOM[1] c_MembraneCOM[2] c_MembraneCOM[3] file 'membrane_CM.dat'" +) + +# .................................................# +# ADD A TETHERED BEAD # +# .................................................# + +# define the properties of the bond +trilmp.lmp.command("bond_style hybrid zero nocoeff harmonic") +trilmp.lmp.command("bond_coeff 1 zero 0.0") +trilmp.lmp.command(f"bond_coeff 2 harmonic 0.5 6.050000000000001") + +# create a bond between the two particles +trilmp.lmp.command(f"create_bonds single/bond 2 5750 11501") +trilmp.lmp.command("group paired id 5750 11501") + +# compute the force between the particles +trilmp.lmp.command( + "compute MutualForce paired bond/local dist dx dy dz engpot force fx fy fz" +) +trilmp.lmp.command( + f"dump aveForce all local 5000 mutual_force.dump index c_MutualForce[*]" +) + +# print out the bonds (all bonds including the one we just added) +trilmp.lmp.command("compute MEMBONDS vertices property/local batom1 batom2") +trilmp.lmp.command( + f"dump DMEMBONDS vertices local 5000 mem.bonds index c_MEMBONDS[1] c_MEMBONDS[2]" +) +trilmp.lmp.command("dump_modify DMEMBONDS format line '%d %0.0f %0.0f'") + +# .................................................# +# PRE-EQUILIBRATION INTEGRATION # +# .................................................# + +# include the integrators (pre-equilibration) +trilmp.lmp.command("fix NVEMEM BULK nve") +trilmp.lmp.command(f"fix LGVMEM BULK langevin 1.0 1.0 1.0 123 zero yes") + +# fix the CM of the vesicle - by default at the center +# trilmp.lmp.command(f"fix COMFIX vertices recenter 0 0 0") + +# !!!!!!!!!!!!!!!!!!!!!!!!!# +# -------------------------# +# POST-EQUILIBRATION # +# -------------------------# +# !!!!!!!!!!!!!!!!!!!!!!!!!# + +postequilibration_commands = [] + +# cleanup of the fixes +postequilibration_commands.append("unfix NVEMEM") +postequilibration_commands.append("unfix LGVMEM") +# postequilibration_commands.append("unfix COMFIX") + +# .................................................# +# INTEGRATION OF EQS OF MOTION (All beads) # +# .................................................# + +# only integrate the bulk +postequilibration_commands.append("fix NVEMEM BULK nve") +postequilibration_commands.append(f"fix LGVMEM BULK langevin 1.0 1.0 1.0 156 zero yes") +# postequilibration_commands.append(f"fix COMFIX vertices recenter 0 0 0") + +# -------------------------# +# RUN # +# -------------------------# + +# RUN THE SIMULATION +# trilmp.run(100000000, integrators_defined=True, fix_symbionts_near=False, +# postequilibration_lammps_commands = postequilibration_commands) + +trilmp.run( + 100000000, + integrators_defined=True, + fix_symbionts_near=False, + postequilibration_lammps_commands=postequilibration_commands, + step_dependent_protocol=True, + step_protocol_commands=[["fix MOTIONBEAD bead move linear 0 0 0.1"]], + step_protocol_frequency=1000, + steps_in_protocol=1, +) + +print("End of the simulation.") diff --git a/examples/example_2024/mesh_coordinates.dat b/examples/example_2024/mesh_coordinates.dat new file mode 100644 index 0000000..431d7f5 --- /dev/null +++ b/examples/example_2024/mesh_coordinates.dat @@ -0,0 +1,11500 @@ +-49.74782608695652 -49.36344801571301 0.0 +-48.74782608695652 -49.36344801571301 0.0 +-47.74782608695652 -49.36344801571301 0.0 +-46.74782608695652 -49.36344801571301 0.0 +-45.74782608695652 -49.36344801571301 0.0 +-44.74782608695652 -49.36344801571301 0.0 +-43.74782608695652 -49.36344801571301 0.0 +-42.74782608695652 -49.36344801571301 0.0 +-41.74782608695652 -49.36344801571301 0.0 +-40.74782608695652 -49.36344801571301 0.0 +-39.74782608695652 -49.36344801571301 0.0 +-38.74782608695652 -49.36344801571301 0.0 +-37.74782608695652 -49.36344801571301 0.0 +-36.74782608695652 -49.36344801571301 0.0 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0000000..119104b --- /dev/null +++ b/examples/hysteresis_103.py @@ -0,0 +1,149 @@ + + +import sys +from pathlib import Path +sys.path.insert(1,str(Path.home()/'SBEADY_VERSIONS/0.3.1_validation/trimem_sbeady/src')) + +from trimem.mc.trisim import TriSim, master_process, read_checkpoint +import trimesh +from trimem.core import TriMesh +import numpy as np +import pickle + +### this is an exampe script for the trisim variant of TRIMEM -> not really used or outdated compared to trilmp +### added here as it was used for the validation + +mesh = trimesh.creation.icosphere(5) +mesh.vertices=mesh.vertices + +print(mesh.vertices.shape[0]) +exit() + +target_fraction=0.65 +initial_fraction=0.3 +name='test_com' + +increment=0.05 +step_sign=np.sign(target_fraction-initial_fraction) +vols=np.arange(initial_fraction,target_fraction+step_sign*increment,step_sign*increment) + +do_volume_hysteresis=False + + +if do_volume_hysteresis: + with open('benergies.dat', 'w') as f: + pass + + trisim=TriSim(mesh_points=mesh.vertices,mesh_faces=mesh.faces, + initialize=True,output_prefix=name, + checkpoint_every=10000,maxiter=200000, + out_every=100,thin=2500,num_steps=1100000,start_cooling=500000, + info=2500,performance_increment=1000,energy_increment=1000) + + trisim.estore.eparams.volume_frac=0.6 + trisim.update_energy_parameters() + trisim.minim() + trisim.estore.eparams.volume_frac = 0.4 + trisim.update_energy_parameters() + trisim.minim() +#trisim.estore.eparams.curvature_frac = 1.2 + # trisim.update_energy_parameters() + # trisim.minim() + #trisim.estore.eparams.volume_frac = 0.3 + #trisim.update_energy_parameters() + #trisim.minim() + trisim.estore.eparams.volume_frac = initial_fraction + trisim.update_energy_parameters() + trisim.minim() + trisim.make_checkpoint(force_name='vol_min.cpt') + for vol_frac in vols: + trisim.estore.eparams.volume_frac=vol_frac + trisim.update_energy_parameters() + trisim.run() + trisim.make_checkpoint(force_name=f'vol_{vol_frac:01.3f}.cpt') + with open('benergies.dat', 'a') as f: + f.write(f'{vol_frac} {trisim.estore.properties(TriMesh(trisim.mesh.x, trisim.mesh.f)).bending/(8.0*np.pi)}\n') + trisim.reset_counter() + #trisim.estore.eparams.continuation_params.lam=0.1 + +do_test=True +name='trisim_3' +if do_test: + trisim = TriSim(mesh_points=mesh.vertices, mesh_faces=mesh.faces, + initialize=True, output_prefix=name, + checkpoint_every=10000, maxiter=30000, + out_every=100, thin=25, num_steps=1000, start_cooling=190000, performance_increment=10, + info=10,refresh=1000) + pi=pickle.dumps(trisim) + trisim=pickle.loads(pi) + print(trisim.estore.eparams.bond_params.lc1) + # trisim.estore.eparams.volume_frac = 0.6 + # trisim.update_energy_parameters() + # trisim.minim() + # trisim.estore.eparams.volume_frac = 0.4 + # trisim.update_energy_parameters() + # trisim.minim() + # trisim.estore.eparams.volume_frac = 0.3 + # trisim.update_energy_parameters() + # trisim.minim() + + #trisim.make_checkpoint(force_name='vol_min.cpt') + #trisim.reset_counter() + + + # trisim.make_checkpoint(force_name=f'vol_{vol_frac:01.3f}.cpt') + # for i in range(3): + trisim.run() + #trisim.reset_counter() + + print(trisim.estore.gradient(trisim.mesh.trimesh)) + print(trisim.estore.energy(trisim.mesh.trimesh)) + + + +do_area_differences=False +target_volume = 1.0 +target_curvature = 1.0 +name_ad=f'vol{target_volume*100:03.0f}cur{target_curvature*100:03.0f}' + + +if do_area_differences: + #with open('benergies.dat', 'w') as f: + # pass + + trisim=TriSim(mesh_points=mesh.vertices,mesh_faces=mesh.faces, + initialize=True,output_prefix=name_ad, + checkpoint_every=10000,maxiter=200000, + out_every=100,thin=1000,num_steps=15000000,start_cooling=14000000, + reinitialize_every=10000,info=2500) + + + trisim.estore.eparams.volume_frac = target_volume + trisim.update_energy_parameters() + trisim.minim() + trisim.estore.eparams.curvature_frac = target_curvature + trisim.update_energy_parameters() + trisim.minim() + trisim.make_checkpoint(force_name=f'{name_ad}_min.cpt') + + trisim.run() + trisim.make_checkpoint(force_name=f'final_{target_volume*100:03.0f}_{target_curvature*100:03.0f}.cpt') + with open(f'benergies.dat', 'a+') as f: + f.write(f'{target_curvature} {trisim.estore.properties(TriMesh(trisim.mesh.x, trisim.mesh.f)).bending/(8.0*np.pi)}\n') + trisim.reset_counter() + +do_maxwell_sampling=False +if do_maxwell_sampling: + init_temp = 1.0 + name=f'maxwell_T_{init_temp:03.0f}' + trisim = TriSim(mesh_points=mesh.vertices, mesh_faces=mesh.faces, + initialize=True, output_prefix=name, + checkpoint_every=100000, maxiter=200000, + out_every=1000, thin=5000, num_steps=5000000, start_cooling=5000000, + info=2500, performance_increment=1000, energy_increment=50, initial_temperature=init_temp) + trisim.estore.eparams.volume_frac = 0.95 + trisim.update_energy_parameters() + trisim.minim() + trisim.run() + + diff --git a/examples/lennard_jones.py b/examples/lennard_jones.py new file mode 100644 index 0000000..96f2881 --- /dev/null +++ b/examples/lennard_jones.py @@ -0,0 +1,77 @@ + +import trimesh +from trimem.core import TriMesh +import numpy as np +import pickle + +from trimem.mc.trilmp import TriLmp + +""" +This simulation displays the use of the lennard jones potential incl. self-interacting beads +""" + + +mesh = trimesh.creation.icosphere(5) +mesh.vertices=mesh.vertices*2 + + + +trilmp=TriLmp(mesh_points=mesh.vertices, # input mesh + mesh_faces=mesh.faces, + initialize=True, # use mesh to initialize mesh reference + output_prefix='lj_test_trilmp', # prefix for output filenames + checkpoint_every=1000, # interval of checkpoints (alternating pickles) + thin=1, # write out + num_steps=1000, # number of steps in simulation (overwritten if trilmp.run(N=new_number) + info=0, # output hmc/flip info every ith step + performance_increment=10, # output performace stats to prefix_performance.dat file + energy_increment=1000, # output energies to energies.dat file + initial_temperature=1.0, # initial temperature -> for HMC + output_format='lammps_txt_folder', # choose different formats for 'lammps_txt', 'lammps_txt_folder' or 'h5_custom' + ## <- this setting creates dict /lmp_trj to which + + n_types=3, ## <- use three different bead types + bead_pos=np.asarray([[-2.51,0,0],[2.51,0,0],[0,-2.26,0],[0,2.26,0],[0,0,-2.13],[0,0,2.13]]), ## <- 6 postions + bead_vel=None, ## <- No initial velocity (default) + bead_int='lj/cut/omp', ## <- this ist the default option + bead_sizes=(1.0,0.5,0.25), ## <- different diameters + bead_int_params=((12,2.2),(8,2.2),(4,2.2)), ## <- three different lennard jones potential membrane (type 1) - beads (type 2 - type 4) + + bead_types=(2,2,3,3,4,4), ## <- two beads of each type + bead_masses=(1.2,1.1,1.0), ## <- each type has different mass + self_interaction=True, ## <- beads are interacting with each other via lj + self_interaction_params=(0.1,1.5), ## <- currently only one parameter is supported -> scaling lj with (epsilon,factor*sigma_ij) -> cutoff at 1.5 contact distance + kappa_c=0.0, ## turn off harmonic pot for mean curvature + + + + ### These are the default Parameters but + thermal_velocities=False, #no reset of vel at start of MD traj + pure_MD=True, #no metropolis rsetting of positions + langevin_thermostat=True, #use langevin thermostat -> BD sim + langevin_damp=0.03, #damping + langevin_seed=1 #seed for BD + ) + +trilmp.run() + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/nobead/.gitignore b/examples/nobead/.gitignore new file mode 100644 index 0000000..fdd2a91 --- /dev/null +++ b/examples/nobead/.gitignore @@ -0,0 +1,6 @@ +lmp_trj +lj_test_trilmp_performance.dat +log.lammps +sim_setup.in +trimem_srp.table +trilmp_srp_pot.py \ No newline at end of file diff --git a/examples/nobead/run.in b/examples/nobead/run.in new file mode 100644 index 0000000..d4f743c --- /dev/null +++ b/examples/nobead/run.in @@ -0,0 +1 @@ +python source here "from pathlib import Path; exec(Path('run.py').read_text())" diff --git a/examples/nobead/run.py b/examples/nobead/run.py new file mode 100644 index 0000000..dea9cd8 --- /dev/null +++ b/examples/nobead/run.py @@ -0,0 +1,78 @@ + +import pickle + +import numpy as np +import trimesh + +from trimem.core import TriMesh +from trimem.mc.trilmp import TriLmp + +""" +This simulation displays the use of the lennard jones potential incl. self-interacting beads +""" + + +mesh = trimesh.creation.icosphere(5) +mesh.vertices=mesh.vertices*2 + + + +trilmp=TriLmp(mesh_points=mesh.vertices, # input mesh + mesh_faces=mesh.faces, + initialize=True, # use mesh to initialize mesh reference + output_prefix='lj_test_trilmp', # prefix for output filenames + checkpoint_every=1000, # interval of checkpoints (alternating pickles) + thin=1, # write out + num_steps=10, # number of steps in simulation (overwritten if trilmp.run(N=new_number) + info=0, # output hmc/flip info every ith step + performance_increment=10, # output performace stats to prefix_performance.dat file + energy_increment=1000, # output energies to energies.dat file + initial_temperature=1.0, # initial temperature -> for HMC + output_format='lammps_txt_folder', # choose different formats for 'lammps_txt', 'lammps_txt_folder' or 'h5_custom' + ## <- this setting creates dict /lmp_trj to which + + # n_types=3, ## <- use three different bead types + # bead_pos=np.asarray([[-2.51,0,0],[2.51,0,0],[0,-2.26,0],[0,2.26,0],[0,0,-2.13],[0,0,2.13]]), ## <- 6 postions + # bead_vel=None, ## <- No initial velocity (default) + # bead_int='lj/cut/omp', ## <- this ist the default option + # bead_sizes=(1.0,0.5,0.25), ## <- different diameters + # bead_int_params=((12,2.2),(8,2.2),(4,2.2)), ## <- three different lennard jones potential membrane (type 1) - beads (type 2 - type 4) + + # bead_types=(2,2,3,3,4,4), ## <- two beads of each type + # bead_masses=(1.2,1.1,1.0), ## <- each type has different mass + # self_interaction=True, ## <- beads are interacting with each other via lj + # self_interaction_params=(0.1,1.5), ## <- currently only one parameter is supported -> scaling lj with (epsilon,factor*sigma_ij) -> cutoff at 1.5 contact distance + kappa_c=0.0, ## turn off harmonic pot for mean curvature + + + + ### These are the default Parameters but + thermal_velocities=False, #no reset of vel at start of MD traj + pure_MD=True, #no metropolis rsetting of positions + langevin_thermostat=True, #use langevin thermostat -> BD sim + langevin_damp=0.03, #damping + langevin_seed=1 #seed for BD + ) + +trilmp.run() + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/nonreciprocal.py b/examples/nonreciprocal.py new file mode 100644 index 0000000..12f7809 --- /dev/null +++ b/examples/nonreciprocal.py @@ -0,0 +1,106 @@ + +#needed for initial state configuration +import trimesh +#trimem routines for estoer +from trimem.core import TriMesh +#np +import numpy as np +#for loading a checkpoint (instead of load checlpoint one could use pickle.load(filename.cpt) +import pickle + +#the trilmp objects +from trimem.mc.trilmp import TriLmp, read_checkpoint, load_checkpoint + +""" +example simulation for the use of trilmp to simulate nonreciprocal interactions of a spherical membrane with a number of external beads +""" + + +##### CREATE INITIAL MESH-SPHERE AND SCALE TO BIGGER RADIUS (MAYBE NEEDED FOR HIGER DISCRETIZATIONS) +mesh = trimesh.creation.icosphere(5) +mesh.vertices=mesh.vertices*2 + + + +trilmp=TriLmp(mesh_points=mesh.vertices, # input mesh + mesh_faces=mesh.faces, + initialize=True, # use mesh to initialize mesh reference + output_prefix='nonrec_test_trilmp', # prefix for output filenames + checkpoint_every=1000, # interval of checkpoints (alternating pickles) + thin=1, # write out + num_steps=1000, # number of steps in simulation (overwritten if trilmp.run(N=new_number) + info=0, # output hmc/flip info every ith step + performance_increment=10, # output performace stats to prefix_performance.dat file + energy_increment=1000, # output energies to energies.dat file + initial_temperature=1.0, # initial temperature -> for HMC + output_format='lammps_txt', # choose different formats for 'lammps_txt' or 'h5_custom' + + + ## NONRECIPTOCAL + n_types=1, # different types of particles + bead_pos=np.asarray([[-2.57,0,0],[+2.57,0,0],[0,+2.57,0],[0,-2.57,0],[0,0,+2.57],[0,0,-2.57]]), # positions -> size also sets number + bead_vel=np.asarray([[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0]]), # initial velocities -> not always necessary + bead_sizes=(1.0), # diameter of beads (tuple with dim n_types) + bead_int='nonreciprocal', # -> chosing nonreciprocal interactions + bead_int_params=(14, #activity1 + -1, #mobility1 + 80, #activity2 + -1, #mobility2 + 7, #exponent + 'auto', #scale # if not auto, then numeric value is used for scale parameter! + 5.0e6, #k_harmonic + 2.2), #cut_mul_factor (cutoff = multiples of contact distance) + bead_types=(2,2,2,2,2,2), # types for beads (tuple/array dim n_beads ) + bead_masses=1, # mass per bead (single bead -> double, multiple beads -> tuple of doubles) + kappa_b=30.0, # bending modulus + + thermal_velocities=False, #no reset of vel at start of MD traj + pure_MD=True, #no metropolis rsetting of positions + langevin_thermostat=True, #use langevin thermostat -> BD sim + langevin_damp=0.03, #damping + langevin_seed=1, #seed for BD + + ) + + + +# create specific checkpoint to be used as e.g. as common starting point for different simulations +trilmp.make_checkpoint(force_name='test.cpt') + +# load a checkpoint with a specific name -> otherwise load last checkpoint associated with output_prefix (see function definition in trilmp.py) +trilmp=load_checkpoint('test.cpt',alt='explicit') + + + + +# in order to change parameters associated with the helfrich hamiltonian, you have to access their storage in the estore object +trilmp.estore.eparams.kappa_c=0.0 # e.g. setting the harmonic potential for the mean curvature to 0 -> only local bending penalty for deformations +# to change stuff appearing on the LAMMPS side of things you need to create either a new trilmp object or, change LAMMPs specific parameters e.g. beads bodns etc, +# then make a checkpoint and reload -> the _init_() of the TriLmp class must be called to triggere a new lammps setup + + +# run simulation for trilmp.algo_params.num_steps steps , alternatively use trilmp.run(N=some number of steps) +trilmp.run() + + + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/python_lmp_test/.gitignore b/examples/python_lmp_test/.gitignore new file mode 100644 index 0000000..97c86cd --- /dev/null +++ b/examples/python_lmp_test/.gitignore @@ -0,0 +1 @@ +log.lammps diff --git a/examples/python_lmp_test/in.pair_python_melt b/examples/python_lmp_test/in.pair_python_melt new file mode 100644 index 0000000..7223a1f --- /dev/null +++ b/examples/python_lmp_test/in.pair_python_melt @@ -0,0 +1,58 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style python 2.5 +pair_coeff * * py_pot.LJCutMelt lj + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +thermo 50 +run 250 + +write_data melt.data +write_restart melt.restart + +clear + +read_restart melt.restart + +pair_style python 2.5 +pair_coeff * * py_pot.LJCutMelt lj + +fix 1 all nve + +thermo 50 +run 250 + +clear + +units lj +atom_style atomic + +read_data melt.data + +pair_style python 2.5 +pair_coeff * * py_pot.LJCutMelt lj + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +thermo 50 +run 250 + +shell rm melt.data melt.restart diff --git a/examples/python_lmp_test/py_pot.py b/examples/python_lmp_test/py_pot.py new file mode 100644 index 0000000..1d3fafd --- /dev/null +++ b/examples/python_lmp_test/py_pot.py @@ -0,0 +1,94 @@ +from __future__ import print_function +import math + +class LAMMPSPairPotential(object): + def __init__(self): + self.pmap=dict() + self.units='lj' + def map_coeff(self,name,ltype): + self.pmap[ltype]=name + def check_units(self,units): + if (units != self.units): + raise Exception("Conflicting units: %s vs. %s" % (self.units,units)) + +class Harmonic(LAMMPSPairPotential): + def __init__(self): + super(Harmonic,self).__init__() + self.units = 'real' + # set coeffs: K, r0 + self.coeff = {'A' : {'A' : (0.2,9.0), + 'B' : (math.sqrt(0.2*0.4),9.0)}, + 'B' : {'A' : (math.sqrt(0.2*0.4),9.0), + 'B' : (0.4,9.0)}} + + def compute_force(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r = math.sqrt(rsq) + delta = coeff[1]-r + if (r <= coeff[1]): + return 2.0*delta*coeff[0]/r + else: + return 0.0 + + def compute_energy(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r = math.sqrt(rsq) + delta = coeff[1]-r + if (r <= coeff[1]): + return delta*delta*coeff[0] + else: + return 0.0 + +class LJCutMelt(LAMMPSPairPotential): + def __init__(self): + super(LJCutMelt,self).__init__() + # set coeffs: 48*eps*sig**12, 24*eps*sig**6, + # 4*eps*sig**12, 4*eps*sig**6 + self.units = 'lj' + self.coeff = {'lj' : {'lj' : (48.0,24.0,4.0,4.0)}} + + def compute_force(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r2inv = 1.0/rsq + r6inv = r2inv*r2inv*r2inv + lj1 = coeff[0] + lj2 = coeff[1] + return (r6inv * (lj1*r6inv - lj2))*r2inv + + def compute_energy(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r2inv = 1.0/rsq + r6inv = r2inv*r2inv*r2inv + lj3 = coeff[2] + lj4 = coeff[3] + return (r6inv * (lj3*r6inv - lj4)) + + +class LJCutSPCE(LAMMPSPairPotential): + def __init__(self): + super(LJCutSPCE,self).__init__() + self.units='real' + # SPCE oxygen LJ parameters in real units + eps=0.15535 + sig=3.166 + self.coeff = {'OW' : {'OW' : (48.0*eps*sig**12,24.0*eps*sig**6, + 4.0*eps*sig**12, 4.0*eps*sig**6), + 'HW' : (0.0,0.0, 0.0,0.0)}, + 'HW' : {'OW' : (0.0,0.0, 0.0,0.0), + 'HW' : (0.0,0.0, 0.0,0.0)}} + + def compute_force(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r2inv = 1.0/rsq + r6inv = r2inv*r2inv*r2inv + lj1 = coeff[0] + lj2 = coeff[1] + return (r6inv * (lj1*r6inv - lj2))*r2inv + + def compute_energy(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r2inv = 1.0/rsq + r6inv = r2inv*r2inv*r2inv + lj3 = coeff[2] + lj4 = coeff[3] + return (r6inv * (lj3*r6inv - lj4)) diff --git a/examples/python_lmp_test/run.in b/examples/python_lmp_test/run.in new file mode 100644 index 0000000..d4f743c --- /dev/null +++ b/examples/python_lmp_test/run.in @@ -0,0 +1 @@ +python source here "from pathlib import Path; exec(Path('run.py').read_text())" diff --git a/examples/python_lmp_test/run.py b/examples/python_lmp_test/run.py new file mode 100644 index 0000000..95dd99b --- /dev/null +++ b/examples/python_lmp_test/run.py @@ -0,0 +1,4 @@ +from pathlib import Path +import lammps +with lammps.lammps() as lmp: + lmp.commands_string(Path('in.pair_python_melt').read_text()) \ No newline at end of file diff --git a/examples/run_trilmp.py b/examples/run_trilmp.py new file mode 100644 index 0000000..e69de29 diff --git a/examples/slurm_example.sh b/examples/slurm_example.sh new file mode 100644 index 0000000..e5ad7e2 --- /dev/null +++ b/examples/slurm_example.sh @@ -0,0 +1,63 @@ +#!/bin/bash -l +# +#------------------------------------------------------------- +#running a shared memory (multithreaded) job over multiple CPUs +#------------------------------------------------------------- +# +#SBATCH --job-name=trlmp_example +#SBATCH --chdir=/nfs/scistore15/saricgrp/ *** directory where python simfile is located example.py +#SBATCH --exclude=zeta[243-263] + + + + +# +#Number of CPU cores to use within one node +#SBATCH --nodes 1 +#SBATCH -c 16 +# +#Define the number of hours the job should run. +#Maximum runtime is limited to 10 days, ie. 240 hours +#SBATCH --time=4:00:00 +# +#Define the amount of RAM used by your job in GigaBytes +#In shared memory applications this is shared among multiple CPUs +#SBATCH --mem=16G + +# +#Send emails when a job starts, it is finished or it exits +#SBATCH --mail-user= *** your email *** +#SBATCH --mail-type=ALL +# +#Pick whether you prefer requeue or not. If you use the --requeue +#option, the requeued job script will start from the beginning, +#potentially overwriting your previous progress, so be careful. +#For some people the --requeue option might be desired if their +#application will continue from the last state. +#Do not requeue the job in the case it fails. +#SBATCH --no-requeue +# +#Do not export the local environment to the compute nodes +#SBATCH --export=None +env > 'env_file.dat' +unset SLURM_EXPORT_ENV + +# +#Set the number of threads to the SLURM internal variable +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK + + +# +#load the respective software module you intend to use +# here one would need to load the conda environment for Trilmp, here called Trimenv +module purge +module load anaconda3/2023.04 +source /mnt/nfs/clustersw/Debian/bullseye/anaconda3/2023.04/activate_anaconda3_2023.04.txt + +conda activate Trimenv + + +export SRUN_CPUS_PER_TASK=${SLURM_CPUS_PER_TASK:-1} +# +#run the respective binary through SLURM's srun +srun --cpu_bind=verbose python3 example.py \ No newline at end of file diff --git a/examples/tether_pull.in b/examples/tether_pull.in new file mode 100644 index 0000000..b89b43c --- /dev/null +++ b/examples/tether_pull.in @@ -0,0 +1 @@ +python source here "from pathlib import Path; exec(Path('tether_pull.py').read_text())" \ No newline at end of file diff --git a/examples/tether_pull.py b/examples/tether_pull.py new file mode 100644 index 0000000..648f090 --- /dev/null +++ b/examples/tether_pull.py @@ -0,0 +1,74 @@ + +import trimesh +from trimem.core import TriMesh +import numpy as np +import pickle + +from trimem.mc.trilmp import TriLmp + + + + + + + +mesh = trimesh.creation.icosphere(5) +mesh.vertices=mesh.vertices*2 + + +trilmp=TriLmp(mesh_points=mesh.vertices, # input mesh + mesh_faces=mesh.faces, + initialize=True, # use mesh to initialize mesh reference + output_prefix='tether_test_trilmp', # prefix for output filenames + checkpoint_every=1000, # interval of checkpoints (alternating pickles) + thin=1, # write out + num_steps=1000, # number of steps in simulation (overwritten if trilmp.run(N=new_number) + info=0, # output hmc/flip info every ith step + performance_increment=10, # output performace stats to prefix_performance.dat file + energy_increment=1000, # output energies to energies.dat file + initial_temperature=1.0, # initial temperature -> for HMC + output_format='lammps_txt_folder', # choose different formats for 'lammps_txt', 'lammps_txt_folder' or 'h5_custom' + ## <- this setting creates dict /lmp_trj to which + + n_types=1, + bead_pos=np.asarray([[-2.1,0,0]]), + bead_vel=np.asarray([[-0.2,0,0]]), + bead_sizes=(0.1), + bead_int='tether', # every bead is linked to it's closest membrane vertex + bead_int_params=(1e6,0.1), # <- harmonic/omp args -> (K_harm, r_0) + bead_types=(2), # <- bead type for single particle + bead_masses=1e7, # <- high mass of particle automatically scales langevin thermostat + kappa_b=30.0, + kappa_c=0.0, + + thermal_velocities=False, # no reset of vel at start of MD traj + pure_MD=True, # no metropolis rsetting of positions + langevin_thermostat=True, # use langevin thermostat -> BD sim + langevin_damp=0.03, # damping + langevin_seed=1 # seed for BD + ) + + + +trilmp.run() + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/trilmp_srp_pot.py b/examples/trilmp_srp_pot.py new file mode 100644 index 0000000..54a37ac --- /dev/null +++ b/examples/trilmp_srp_pot.py @@ -0,0 +1,55 @@ +from __future__ import print_function +import numpy as np + +class LAMMPSPairPotential(object): + def __init__(self): + self.pmap=dict() + self.units='lj' + def map_coeff(self,name,ltype): + self.pmap[ltype]=name + def check_units(self,units): + if (units != self.units): + raise Exception("Conflicting units: %s vs. %s" % (self.units,units)) + + +class SRPTrimem(LAMMPSPairPotential): + def __init__(self): + super(SRPTrimem,self).__init__() + # set coeffs: kappa_r, cutoff, r (power) + # 4*eps*sig**12, 4*eps*sig**6 + self.units = 'lj' + self.coeff = {'C' : {'C' : (1.0,1000.0,2) } } + + def compute_energy(self, rsq, itype, jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + + srp1 = coeff[0] + srp2 = coeff[1] + srp3 = coeff[2] + r = np.sqrt(rsq) + rl=r-srp1 + + e=0.0 + e+=np.exp(r/rl) + e/=r**srp3 + e*=srp2 + + return e + + def compute_force(self, rsq, itype, jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + srp1 = coeff[0] + srp2 = coeff[1] + srp3 = coeff[2] + + r = np.sqrt(rsq) + f=0.0 + + rp = r ** (srp3 + 1) + rl=r-srp1 + f=srp1/(rl*rl)+srp3/r + f/=rp + f*=np.exp(r/rl) + f*=srp2 + + return f diff --git a/install_guide.md b/install_guide.md new file mode 100644 index 0000000..0b15ede --- /dev/null +++ b/install_guide.md @@ -0,0 +1,43 @@ +download trilmp from git + +``` +git clone [repo] +git submodule init +``` + + +create a conda environment + +`conda env create -f environment.yml` +`conda activate trilmp` + +or + +``` +git clone --recurse-submodules [repo] +git submodule update +``` + +build lammps with openmp support, linked to python + +`./lmp_build.sh` (osx only, adapt as needed) + +`./lmp_clean.sh` uninstalls it. + +build shared libraries + + +`python setup.py build` + +copy shared libraries to src +`./copy_libs.sh` + +install module in editable mode +`pip install -e .` + +test +`python -c "from trimem import core"` + +if re-compiling shared libraries, clean previous ones with: + +`./clean.sh` diff --git a/lammps b/lammps new file mode 160000 index 0000000..ce75654 --- /dev/null +++ b/lammps @@ -0,0 +1 @@ +Subproject commit ce756540e8615b6f7c1c1242695172b502834b19 diff --git a/lmp_build.0.sh b/lmp_build.0.sh new file mode 100755 index 0000000..bf0421c --- /dev/null +++ b/lmp_build.0.sh @@ -0,0 +1,4 @@ +#!/bin/bash +export CONDA_BASE="$(conda info --base)" +export CONDA_NEXT="$CONDA_BASE/envs/trimem" +./lmp_build.sh &> >(translate_env) \ No newline at end of file diff --git a/lmp_build.sh b/lmp_build.sh new file mode 100755 index 0000000..6a99d09 --- /dev/null +++ b/lmp_build.sh @@ -0,0 +1,112 @@ +#!/usr/bin/env bash +prefix="$CONDA_PREFIX" +conda deactivate +export PREFIX="$prefix" +export CONDA_BUILD=1 +conda activate "$PREFIX" +set -euo pipefail + +if [ "$(uname)" == "Darwin" ]; then + export SHLIB_EXT='.dylib' + # export target_platform="osx-arm64" + CMAKE_ARGS+=" -DCMAKE_FIND_FRAMEWORK=NEVER -DCMAKE_FIND_APPBUNDLE=NEVER" + if [ -z "$HOMEBREW_PREFIX" ]; then + CMAKE_ARGS+=" -DCMAKE_IGNORE_PATH=${HOMEBREW_PREFIX}/bin;${HOMEBREW_PREFIX}/lib;/usr/bin" + fi + CMAKE_ARGS+=" -DCMAKE_IGNORE_PATH_PREFIX=${HOMEBREW_PREFIX}" + CXXFLAGS=" -Wno-deprecated-declarations $CXXFLAGS" + CXXFLAGS="${CXXFLAGS} -DTARGET_OS_OSX=1" +else + export SHLIB_EXT='.so' +fi + + +cd lammps || exit +rm -rdf build +mkdir build +cd build || exit + + + +args="" +# args+=" -D PKG_ASPHERE=ON" +# args+=" -D PKG_BODY=ON" +# args+=" -D PKG_BROWNIAN=ON" +# args+=" -D PKG_CORESHELL=ON" +args+=" -D PKG_DIPOLE=ON" +args+=" -D PKG_EXTRA-COMPUTE=ON" +args+=" -D PKG_EXTRA-DUMP=ON" +args+=" -D PKG_EXTRA-FIX=ON" +args+=" -D PKG_EXTRA-MOLECULE=ON" +args+=" -D PKG_EXTRA-PAIR=ON" +# args+=" -D PKG_GRANULAR=ON" +# args+=" -D PKG_H5MD=ON" +args+=" -D PKG_MISC=ON" +args+=" -D PKG_MOLECULE=ON" +# args+=" -D PKG_NETCDF=ON" +args+=" -D PKG_OPT=ON" +args+=" -D PKG_PLUGIN=ON" +# args+=" -D PKG_REPLICA=ON" +args+=" -D PKG_RIGID=ON" +# args+=" -D WITH_GZIP=ON" + + +# Plugins - n2p2 and latte +# if [[ -z "$MACOSX_DEPLOYMENT_TARGET" ]]; then +# export LDFLAGS="-L$PREFIX/lib -lcblas -lblas -llapack -fopenmp $LDFLAGS" +# else +# # export LDFLAGS="-fopenmp $LDFLAGS" +# CXXFLAGS="${CXXFLAGS} -DTARGET_OS_OSX=1" +# fi +# CXXFLAGS="${CXXFLAGS} -DTARGET_OS_OSX=1" + +# pypy does not support LAMMPS internal Python +PYTHON_IMPL=$(python -c "import platform; print(platform.python_implementation())") +if [ "$PYTHON_IMPL" != "PyPy" ]; then +args+=" -D PKG_PYTHON=ON -D Python_ROOT_DIR=${PREFIX} -D Python_FIND_STRATEGY=LOCATION" +fi + +# Serial +# mkdir build_serial +# cd build_serial +# cmake -D BUILD_MPI=OFF -D BUILD_OMP=ON -D PKG_MPIIO=OFF $args ${CMAKE_ARGS} ../cmake +# make -j${NUM_CPUS} +# cp lmp $PREFIX/bin/lmp_serial +# cd .. + +# Parallel and library +# export LDFLAGS="-L$PREFIX/lib $LDFLAGS" + +# mkdir build_mpi +# cd build_mpi + +args+=" -D WITH_JPEG=OFF" +args+=" -D WITH_PNG=OFF" +args+=" -D WITH_FFMPEG=OFF" +args+=" -D BUILD_OMP=ON" +args+=" -D PKG_OPENMP=ON" +args+=" -D BUILD_MPI=ON" +args+=" -D LAMMPS_EXCEPTIONS=yes" +args+=" -D BUILD_LIB=ON" +args+=" -D LAMMPS_INSTALL_RPATH=ON" +args+=" -D BUILD_SHARED_LIBS=ON" + +args+=" ${CMAKE_ARGS}" + +# configure +cmake --install-prefix "${PREFIX}" ${args} ../cmake + +# build +cmake --build . -j "$(nproc)" + +# install +# library +cp lmp "$PREFIX/bin/lmp_mpi" +cp -a liblammps*${SHLIB_EXT}* "${PREFIX}"/lib/ +# header +mkdir -p "$PREFIX/include/lammps" +cp ../src/library.h "$PREFIX/include/lammps" + +# python module +cd ../python +python -m pip install . --no-deps -vv diff --git a/lmp_clean.sh b/lmp_clean.sh new file mode 100755 index 0000000..7a86017 --- /dev/null +++ b/lmp_clean.sh @@ -0,0 +1,8 @@ +#!/bin/bash +pip uninstall lammps +PREFIX="$CONDA_PREFIX" +SHLIB_EXT='.dylib' + +rm -rdf "${PREFIX}/include/lammps" +rm "${PREFIX}/lib/liblammps*${SHLIB_EXT}" +rm "${PREFIX}/bin/lmp_mpi" \ No newline at end of file diff --git a/ovito_h5_reader.py b/ovito_h5_reader.py new file mode 100644 index 0000000..0ef7ca6 --- /dev/null +++ b/ovito_h5_reader.py @@ -0,0 +1,33 @@ +from ovito.data import DataCollection +from ovito.io import FileReaderInterface, import_file +from typing import Callable, Any +import re +import h5py + +class TrilmpH5Reader(FileReaderInterface): + + @staticmethod + def detect(filename: str): + try: + with h5py.File(filename, "r") as f: + return f["struct"].attrs["n_trj"] != 0 + except OSError: + return False + + def scan(self, filename: str, register_frame: Callable[..., None]): + + with h5py.File(filename, "r") as f: + for i in range(f["struct"].attrs["n_trj"]): + register_frame(frame_info=(i,f["struct"].attrs["n_vertices"]+f["struct"].attrs["n_beads"],f["struct"].attrs["n_edges"] ), label=f["/{self.i_traj:.0f}"].attrs["step"]) + + def parse(self, data: DataCollection, filename: str, frame_info: tuple[int,int, int], **kwargs: Any): + i_frame, num_particles, num_edges = frame_info + + with h5py.File(filename, "r") as f: + particles = data.create_particles(count=num_particles) + positions = particles.create_property("Position") + positions[:,:]=f[f"/{i_frame}/particles"] + particle_types = particles.create_property("Particle Type") + particle_types[:,:]=f["struct/type"] + bonds = data.particles_.create_bonds(count=num_edges) + bonds.create_property('Topology', data=f[f"/{i_frame}/edges"]) diff --git a/sbeady_plan.txt b/sbeady_plan.txt new file mode 100644 index 0000000..de7a128 --- /dev/null +++ b/sbeady_plan.txt @@ -0,0 +1,716 @@ +Sinister Plan to add non-reciprocal interactions with external beads to trimem simulations: +VoB -> Vertex-on-Bead +BoV -> Bead-on-Vertex +BoB -> Bead-on-Bead + +0) Beads +############# +In order to seamlessly reuse already implemented functions Beads will be stored as new additional TriMesh with no faces + +1) Neighbour Lists +############# + +Using only cell lists -> Having a cell-list neighbour list of say vertices one can get the neighbouring vertices of an external bead by simply determining cell index of the bead. +Depending if BoV,VoB or BoB interactions have similar cutoff ranges on could also use differently ranged cell-list to increase efficiency +take a look at lammps neighbor list info + +Necessary changes: +src/nlists/cell_list.h + +Existing function for point distances used in interaction calculations: + +## EXISTING +virtual + std::tuple, std::vector > + point_distances(const TriMesh& mesh, const int& pid, const real& dmax) const override + + auto point = mesh.point(mesh.vertex_handle(pid)); +### + +point is then used to determine cell-index in the nlist the method is used from. + -> nlist_vertices.point_distances(mesh,beads,pid) should give distances between beads with + index pid and vertices in neighbouring cells of nlist_vertices + +1.1) Overload function with additional argument const TriMesh& beads and define point via beads.point(bead.vertex_handle(pid)) +1.2) Get rid of exclusion criterion in distance calculations. Original function can exclude neighbours in the mesh + -> avoids "too local" surface repulsion -> Not necessary for intended interactions +1.3) Fix interface in nlist.h (add overloaded definition) + + +2) Interactions + +Use mesh_repulsion.cpp as template and implement VoB/BoV/BoB accordingly +BoB can be implemented by using the SurfaceRepulsion struct itself and making a new derived struct +in the spirit of SurfaceRepulsionFlatBottom using the bead NeighbourList and bead mesh (coords) +-> VoB and BoV need two TriMeshes as input -> new struct for clarity + +2.1) Make Interface for BeadInteraction + +#### EXISTING +struct SurfaceRepulsion +{ + virtual ~SurfaceRepulsion() = default; + + 1-> //! Compute penalty contributions to VertexProperties + virtual real vertex_property(const TriMesh &mesh, const int &pid) const = 0; + + 2-> //! compute gradient of contributions to VertexProperties + virtual std::tuple, std::vector> + vertex_property_grad(const TriMesh &mesh, const int &pid) const = 0; +}; +###### +change to +1 -> for returning the energy contributions for vertices (BoV), and Beads separately (VoB) +2 -> returns the corresponding potential gradients acting on Vertices and Beads + +Done by introducing two derived structures +struct BeadInteraction_VoB : BeadInteraction +struct BeadInteraction_BoV : BeadInteraction +and one for the self interaction reusing Surface Repulsion +struct BeadInteraction_BoB : SurfaceRepulsion + +In above structures the actual (non-)reciprocal interactions are calculated +As test case I suggest implementing HardCore-SoftShoulder and HardCore-SquareWell potentials +-> properties used for MC using (fast) step function criterion +-> properties_gradient used in MD implemented according to https://doi.org/10.1088/1361-648X/ac5139 + +Should result in 3 structures (dependent on nlist) that can be handed to VertexProperties functions in mesh_properties.cpp(.h) + +3) VertexProperties and/or BeadProperties +############################ +In order to make use of the openmp parallelisation in evaluating the energies and gradients one has to +a) Extend the VertexProperties class, templates and operators in mesh_properties.cpp(.h) by a VoB,BoV and BoB property (for the energies) + and modify the + void vertex_properties_grad function in sayed .cpp in order to fill the bead gradient -> gradient acting on the beads in the MD-part +OR +b) Extend the VertexProperties only by BoV and take the additional contribution of the interaction into account using the structures made in 2) + and create a BeadProperties struct that is equivalent to VertexProperties but has only VoB and BoB energies and corresponding gradients + +b) would be clearer in the sense that the Beads manage their own properties, but a) is probably faster as the operators for the VertexProperties +are crucial for the OpenMP calculations and one would have to start up a second guard for VoB and BoB alone. -> Probably stick to variant a) + +-> In case of a) the structures created for the BeadInteractions in 2) are handed to the i) vertex_properties and ii) vertex_properties_grad functions and are used to + i) fill the added VoB, BoB and BoV attribute (of VertexProperty) as well as to ii) fill the additionally introduced bead_gradient (handed to vertex_properties_grad) + + +4) Modifications to kernel.h +############### +In the energy.cpp the structures EvaluateProperties, EvaluatePropertiesGradient, and ReduceProperties are used (with OpenMp) +in order to calculate the energies (for MC) and Gradients (for MD). In order to parallelize VoV, BoV and BoB as well the BeadInteraction Structs +have to be handed and the new vertex_properties and vertex_properties_grad function (in mesh_properties.cpp) have to be used. i.e. adding a lot of +arguments (struct BeadInteraction_VoB vob, ...... ) should do the trick +-> CAVEAT: One important difference is the second gradient for the Beads +### Existing + // result + std::vector& gradients_; +in EvaluatePropertiesGradient +and + // result + std::vector& gradient_; +in EvaluateGradient +######### + +in order to calculate this a new +function like + + +### EXISTING + trimem_gradient(const EnergyParams& params, + const VertexProperties& props, + const VertexProperties& ref_props, + const VertexPropertiesGradient& gprops) + ##### + +is needed summing over the VoB and BoB contribution +this function is then filled separately in the EvaluatePropertiesGradient and EvaluateGradient Struct + + +5) energy.cpp +############# + +5.1) add the creation of the 2 additional required neighbour lists and corresponding functions updating both nlist as well +as the BeadInteraction structs +5.2) in the gradient calculation via EvaluateGradient take into account that the function should now return 2 gradients one for the vertices + and one for the beads + +6) bindings.cpp +############### + +take the changed arguments in the energy and gradient functions (bead postitions!) into account and expose the additional properties in VertexProperties as well +as the second gradient + +7) hmc.py +########## +in _vv_integration(): +the force(x) function should now already take the bead positions as well and return two gradients -> update bead positions accordingly +in hmc, _step() and _hamiltonian() respectively: +Having made the changes to the kernel the energy originating from BoB/VoV/BoV should be calulated by the exposed estore.energy(mesh,beads) +and only arguments must be modified. + +8) Test excessively +########### + +9) Celebrate +########### + + + + + +######################################################################################################################################### +######################################################################################################################################### +######################################################################################################################################### + + +On how stuff is calculated: + + +1) Nlists + + +Before: +nlist.point_distance( mesh, pid) +# +point=mesh(pid) <- getting position of particle of interest + +indx=cell_inx(point) <- using coordinates of point, calculates the cell index + +(dij,jdx)=distances(indx) +-> walks through lists of bordering cells and calculates distances +-> takes exclusion of neighbourhood in mesh into account +-> returns_ pair of neighbour ids of particle at position "point" and the corresponding distances + +Intended changes: + +-> Introduction of additional TriMesh object beads, storing bead positions and using it to define point +nlist.point_distance(mesh,bead,pid) + +point = bead(pid) + +distances(indx) -> no need for exclusions of neighborhood in VoB,.... + + +Used for: +Creation of two additional neighbourlists nlist_vertices and nlist_beads that can be used to calculate VoB,BoV and BoB distances + + + + + + +2) Interactions + + +Before: +SurfaceRepulsion +SurfaceRepulsionFlatBottom :: SurfaceRepulsion +-> Structure incorporating the calculation of the vertex-vertex interactions using NeighbourList +Neighbourlist-> attribute + +Surface repulsion gets nlist + + + +void vertex_property_grad(mesh,pid): + (dij,jdx)=nlist.point_distance(pid) -> calculates distances to particle pid + + for j in jdx: + dij[j,:]= gradient induced by interaction of particle j on particle pid + + return (dij,jdx)-> now dij being the gadient instead of distance + +void vertex_property(mesh,pid): + (dij,jdx)=nlist.point_distance(pid) -> calculates distances to particle pid + for j in jdx: + pot+=(energy contribution of interaction with particle j) + return pot -> energy of particle pid + +Intended Changes: +Introduce new struct similar to above BeadInteractions +containing both neighbour lists nlist_vertices and nlist_beads +depending on Type of Interaction make three derived structs +BeadInteraction_VoB :: BeadInteraction +BeadInteraction_BoV :: BeadInteraction + +adopt the two functions to take aditional mesh -> + +void vertex_property_(grad)(mesh1,mesh2,pid): + (dij,jdx)=nlist_mesh1.point_distance(mesh2,pid) // e.g. mesh1=beads / mesh2=vertices -> BoV distances nlist_mesh1-> nlist created with mesh1 + + otherwise returns the exact same things as the above functions -> only change is the used distance and obviously the interaction potential + +for BoB interactions +just make +BeadInteraction_BoB :: SurfaceRepulsion and use existing functions with altered interaction potential where mesh=beads + + +Used for: Calculation of VertexProperties (energies) and VertexPropertiesGrad (gradients) in mesh_properties.cpp, + i.e. the summation over the different contributiions (bending, area, etc.) + + + +3) VertexProperties + + + +Before: + +Class containing the different Energy contributions + +template +struct TVertexProperties +{ + T area; + T volume; + T curvature; + T bending; + T tethering; + T repulsion; + +And defining operations to add (or subtract) them + + TVertexProperties& operator+=(const TVertexProperties& lhs) + { + area += lhs.area; + volume += lhs.volume; + curvature += lhs.curvature; + bending += lhs.bending; + tethering += lhs.tethering; + repulsion += lhs.repulsion; + return *this; + } + + + + + + + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!! + +Template is used to get real VertexProperties and point VertexPropertiesGrad +Energies are then caluclated PER VERTEX (ve) and PER CONTRIBUTION (e.g. curvature) + + + + + + + + + + + + +VertexProperties vertex_properties(const TriMesh& mesh, + const BondPotential& bonds, + const SurfaceRepulsion& constraint, + const VertexHandle& ve) +{ + VertexProperties p{ 0, 0, 0, 0, 0, 0 }; + + for (auto he : mesh.voh_range(ve)) + { + if ( not he.is_boundary() ) + { + // edge curvature + real el = edge_length(mesh, he); + real da = dihedral_angle(mesh, he); + p.curvature += 0.5 * el * da; + + // face area/volume + p.area += face_area(mesh, he); + p.volume += face_volume(mesh, he); + + // bonds + p.tethering += bonds.vertex_property(mesh, he); + } + } + + // correct multiplicity + p.area /= 3; + p.volume /= 3; + p.curvature /= 2; + p.tethering /= bonds.valence(); + + p.bending = 2 * p.curvature * p.curvature / p.area; + + // mesh repulsion + p.repulsion = constraint.vertex_property(mesh, ve.idx()); + + +void vertex_properties_grad(const TriMesh& mesh, + const BondPotential& bonds, + const SurfaceRepulsion& repulse, + const VertexHandle& ve, + const std::vector& props, + std::vector& d_props) +{ + // This routine, instead of evaluating the gradient of each vertex-averaged + // property wrt the coordinates of all the vertices involved (which would + // require atomic operations or some gradient buffers; the former having + // shown to produce a significant slow down, the latter being inefficient for + // large number of threads), gathers gradients from all vertex-averaged + // properties ve is involved in, i.e., summing only into the gradient at index + // ve.idx() (being not used by other threads!). + + // pre-compute vertex-curvature to vertex-area ratio (needed for bending) + // for the patch of vertex ve (at pos 0 of this array) and later also at + // pos 1 and 2 for other vertex-patches. + std::array c_to_a; + auto idx = ve.idx(); + c_to_a[0] = props[idx].curvature / props[idx].area; + + for (auto he : mesh.voh_range(ve)) + { + if ( not he.is_boundary() ) + { + auto n_he = mesh.next_halfedge_handle(he); + auto jdx = mesh.to_vertex_handle(he).idx(); + auto kdx = mesh.to_vertex_handle(n_he).idx(); + + // vertex-curvature ratio of other patches + c_to_a[1] = props[jdx].curvature / props[jdx].area; + c_to_a[2] = props[kdx].curvature / props[kdx].area; + + // edge curvature of outgoing he + // the gradient of the edge-length as well as the dihedral-angle + // is symmetric wrt to edge-swap, i.e. when seen from vertex jdx + real edge_length = trimem::edge_length(mesh, he); + real edge_angle = trimem::dihedral_angle(mesh, he); + auto d_length = trimem::edge_length_grad<1>(mesh, he); + auto d_angle = trimem::dihedral_angle_grad<1>(mesh, he); + for (int i=0; i<2; i++) + { + auto val = 0.25 * (edge_angle * d_length[0] + + edge_length * d_angle[0]); + d_props[idx].curvature += val; + d_props[idx].bending += 4.0 * c_to_a[i] * val; + } + + // face area of outgoing he + // contribution from self as well as from outgoing he of jdx, + // the latter being equivalent just needs different c_to_a + auto d_face_area = trimem::face_area_grad<1>(mesh, he); + for (int i=0; i<3; i++) + { + auto val = d_face_area[0] / 3; + d_props[idx].area += val; + d_props[idx].bending -= 2.0 * c_to_a[i] * c_to_a[i] * val; + } + + // face volume of outging he + // same logic as for the area + auto d_face_volume = trimem::face_volume_grad<1>(mesh, he); + for (size_t i=0; i<3; i++) + { + auto val = d_face_volume[0] / 3; + d_props[idx].volume += val; + } + + // edge curvature of next halfedge + edge_length = trimem::edge_length(mesh, n_he); + edge_angle = trimem::dihedral_angle(mesh, n_he); + d_angle = trimem::dihedral_angle_grad<4>(mesh, n_he); + for (int i=1; i<3; i++) + { + auto val = 0.25 * edge_length * d_angle[0]; + d_props[idx].curvature += val; + d_props[idx].bending += 4.0 * c_to_a[i] * val; + } + + // tether bonds + auto d_bond = bonds.vertex_property_grad(mesh, he)[0]; + d_props[idx].tethering += d_bond; + + } // not boundary + } // outgoing halfedges + + // repulsion penalty + std::vector d_repulse; + std::vector jdx; + std::tie(d_repulse, jdx) = repulse.vertex_property_grad(mesh, idx); + for (size_t i=0; i VertexProperties(Grad) containing the contributions to energy and gradients of all vertices. +Intended Changes: +1) Add the vertex atributes BoV in template-> used in template i.e. defined for both VertexProperty and VertexPropertyGrad +2) Add passages like + + // mesh repulsion + p.repulsion = constraint.vertex_property(mesh, ve.idx()); + + in energies + + // repulsion penalty + std::vector d_repulse; + std::vector jdx; + std::tie(d_repulse, jdx) = repulse.vertex_property_grad(mesh, idx); + for (size_t i=0; i +struct TBeadProperties +{ + T VoB; + T BoB; + + +again used to make a BeadProperties -> BeadProperties +and BeadProperties -> BeadPropertiesGradient + +Again defining operations +/- in order to use it with openmp in the kernel + + + +Analogous to the vertex_properies and vertex_properties_grad make bead_properties and bead_properties_grad function in this case only containing + + + #properties + p.vob = vob.vertex_property(mesh,beads,ve.idx()) + p.bob = bob.verex_propert(mes ...) + + #grad + + WITH: + std::vector& d_props + + std::vector d_vob; + std::vector jdx; + std::tie(d_vob, jdx) = vob.vertex_property_grad(mesh,beads, idx); + for (size_t i=0; i could be tricky + + +Used in: +Kernel to sum over different contributions and particles + + + + + + + + + + + + + + + + +4) KERNEL + + +Before: + +-> Some functions to modify stregth of interactions + + +real repulsion_penalty(const EnergyParams& params, + const VertexProperties& props) +{ + return params.kappa_r * props.repulsion; +} + +Point repulsion_penalty_grad(const EnergyParams& params, + const VertexProperties& props, + const Point& d_repulsion) +{ + return params.kappa_r * d_repulsion; + +-> analogous to use parameters given in eparams to modify strenght of interactions +-> makes sense for HCSW and HCSS ? maybe not + + +And functions that sum over different contributions e.g. + +real trimem_energy(const EnergyParams& params, + const VertexProperties& props, + const VertexProperties& ref_props) +{ + real energy = 0.0; + energy += area_penalty(params, props, ref_props); + energy += volume_penalty(params, props, ref_props); + energy += curvature_penalty(params, props, ref_props); + energy += tether_penalty(params, props); + energy += repulsion_penalty(params, props); + energy += helfrich_energy(params, props); + return energy; + + + + + + + +Different Kernels that are used in the openmp templates + + + + - Fills the VertexProperties(Grad) for each vertex + template +void parallel_for(int n, Kernel& kernel) +{ +#pragma omp parallel for + for (int i=0; i +void parallel_reduction(int n, Kernel& kernel, ReductionType& reduce) +{ +#pragma omp declare reduction (tred : ReductionType : omp_out += omp_in) \ + initializer(omp_priv={}) + +#pragma omp parallel for reduction(tred:reduce) + for (int i=0; i used to calculate interactions particles wise +-> reduced to get to full energy + +EvaluatePropertiesGrad -> used to calculate the different gradients comming from the different contributions + +EvaluateGrad -> used to sum over the contributions + + + + + + + +calculates properties +struct EvaluateProperties +{ + EvaluateProperties(const EnergyParams& params, + const TriMesh& mesh, + const BondPotential& bonds, + const SurfaceRepulsion& repulse, + std::vector& props) : + params_(params), + mesh_(mesh), + bonds_(bonds), + repulse_(repulse), + props_(props) {} + + //parameters + const EnergyParams& params_; + const TriMesh& mesh_; + const BondPotential& bonds_; + const SurfaceRepulsion& repulse_; + + // result + std::vector& props_; + + void operator() (const int i) + { + auto vh = mesh_.vertex_handle(i); + props_[i] = vertex_properties(mesh_, bonds_, repulse_, vh); + } +}; + + + + +FURTHER NOTES ON PARALELLISATION: + +As the number of beads will in general be relatively small it does not make sense to parallelize over the beads. Instead parallelize over the different Bead-Vertex Pairs + +-> Alternative Kernel Design for Bead Interactiosn + +-> parallel_for(n -> n!= n_beads but n_pairs) + + +-> BeadProperties!!! +-> BeadPropertiesGrad + + + + + + + + + + + + + + + + + + + + + + diff --git a/setup.cfg b/setup.cfg index 3982436..af46d6c 100644 --- a/setup.cfg +++ b/setup.cfg @@ -10,6 +10,8 @@ install_requires = scipy h5py meshio + trimesh + psutil [options.extras_require] tests = pytest; autograd; trimesh diff --git a/setup.py b/setup.py index 3fed473..e93f95b 100644 --- a/setup.py +++ b/setup.py @@ -12,5 +12,4 @@ }, cmake_install_dir="src/trimem", include_package_data=True, - scripts=["src/debug/testd"], ) diff --git a/src/__init__.py b/src/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/bindings.cpp b/src/bindings.cpp index 4de751d..2d01d1b 100644 --- a/src/bindings.cpp +++ b/src/bindings.cpp @@ -174,6 +174,8 @@ void expose_mesh(py::module& m) "Returns handle to ``halfedge`` next to ``halfedge`` he." ); + + m.def( "read_mesh", &read_mesh, @@ -214,6 +216,8 @@ void expose_properties(py::module& m) )pbdoc" ) .def(py::init()) + + .def_readwrite( "area", &VertexProperties::area, @@ -246,6 +250,59 @@ void expose_properties(py::module& m) ); } + + +void expose_properties_nsr(py::module& m) +{ + py::class_( + m, + "VertexPropertiesNSR", + R"pbdoc(Container for vertex-averaged properties. + + The vertex averaged quantities `area`, `volume`, `curvature` and + `bending energy` are at the core of the evaluations involved in the + Helfrich functional that is represented by :class:`EnergyManager`. + class:`VertexProperties` encapsulates access to these quantities. It + further allows for the automatic reduction on vectors of + :class:`VertexProperties` by implementing the operators + ``+=`` and ``-=``. + + Its current usage in trimem implies an AoS approach that might be + replaced by an SoA approach if required by performance considerations. + In this case the idea is to still keep the container 'interface' as + is and manage the data layout behind the scenes. + )pbdoc" + ) + .def(py::init()) + + + .def_readwrite( + "area", + &VertexPropertiesNSR::area, + "Face area" + ) + .def_readwrite( + "volume", + &VertexPropertiesNSR::volume, + "Face volume" + ) + .def_readwrite( + "curvature", + &VertexPropertiesNSR::curvature, + "Edge curvature" + ) + .def_readwrite( + "bending", + &VertexPropertiesNSR::bending, + "Bending energy" + ) + .def_readwrite( + "tethering", + &VertexPropertiesNSR::tethering, + "Tether regularization" + ); +} + void expose_mesh_utils(py::module& m) { m.def( @@ -685,6 +742,7 @@ void expose_energy(py::module& m){ )pbdoc" ) + .def( py::init(), py::arg("mesh"), @@ -701,6 +759,23 @@ void expose_energy(py::module& m){ the neighbour list structures for the repulsion penalty. )pbdoc" ) + .def( + py::init(), + py::arg("mesh"), + py::arg("eparams"), + py::arg("vertex_properties"), + R"pbdoc( + Initialization. + + Initializes the EnergyManager's state from the initial ``mesh`` + and the parametrization provided by ``eparams``. This comprises + the setup of the initial state of the parameter continuation, + the set up of the reference properties for `area`, `volume` and + `curvature` (see :attr:`initial_props`) according to the current + state of the parameter continuation as well as the construction of + the neighbour list structures for the repulsion penalty. + )pbdoc" + ) .def( "properties", @@ -836,6 +911,205 @@ void expose_energy(py::module& m){ ); } + +void expose_energy_nsr(py::module& m){ + + py::class_( + m, + "EnergyManagerNSR", + R"pbdoc( + Helfrich functional evaluation. + + Manages a particular parametrization of the Helfrich functional + with additional penalties and tether-regularization. At its core + it provides methods :func:`energy` and :func:`gradient` for the + evaluation of the full Hamiltonian and its gradient. + )pbdoc" + ) + + + .def( + py::init(), + py::arg("mesh"), + py::arg("eparams"), + R"pbdoc( + Initialization. + + Initializes the EnergyManager's state from the initial ``mesh`` + and the parametrization provided by ``eparams``. This comprises + the setup of the initial state of the parameter continuation, + the set up of the reference properties for `area`, `volume` and + `curvature` (see :attr:`initial_props`) according to the current + state of the parameter continuation as well as the construction of + the neighbour list structures for the repulsion penalty. + )pbdoc" + ) + .def( + py::init(), + py::arg("mesh"), + py::arg("eparams"), + py::arg("vertex_properties"), + R"pbdoc( + Initialization. + + Initializes the EnergyManager's state from the initial ``mesh`` + and the parametrization provided by ``eparams``. This comprises + the setup of the initial state of the parameter continuation, + the set up of the reference properties for `area`, `volume` and + `curvature` (see :attr:`initial_props`) according to the current + state of the parameter continuation as well as the construction of + the neighbour list structures for the repulsion penalty. + )pbdoc" + ) + + .def( + "properties", + &EnergyManagerNSR::properties, + py::arg("mesh"), + R"pbdoc( + Evaluation of vertex averaged properties. + + Triggers the evaluation of a vector of vertex-averaged properties + :class:`VertexProperties` that comprises the basic per-vertex + quantities. + + Args: + mesh (TriMesh): mesh representing the state to be evaluated + defined by vertex positions as well as connectivity. + + Returns: + (N,1) array of :class:`VertexProperties` with N + being the number of vertices. + )pbdoc" + ) + + .def( + "energy", + static_cast( + &EnergyManagerNSR::energy), + py::arg("mesh"), + R"pbdoc( + Evaluation of the Hamiltonian. + + Args: + mesh (TriMesh): mesh representing the state to be evaluated + defined by vertex positions as well as connectivity. + + Returns: + The value of the nonlinear Hamiltonian by computing the + vector of VertexProperties and reducing it to the value + of the Hamiltonian. + )pbdoc" + ) + + .def( + "energy", + static_cast + (&EnergyManagerNSR::energy), + py::arg("vprops"), + R"pbdoc( + Evaluation of the Hamiltonian. + + Args: + vprops (VertexProperties): vector of VertexProperties that has + already been evaluated beforehand by :func:`properties`. + + Returns: + The value of the nonlinear Hamiltonian by directly reducing + on the provided VertexProperties ``vprops``. + )pbdoc" + ) + + .def( + "gradient", + [](EnergyManagerNSR& _self, const TriMesh& mesh){ + auto grad = _self.gradient(mesh); + return tonumpy(grad[0], grad.size()); + }, + py::arg("mesh"), + R"pbdoc( + Evaluate gradient of the Hamiltonian. + + Args: + mesh (TriMesh): mesh representing the state to be evaluated + defined by vertex positions as well as connectivity. + + Returns: + (N,3) array of the gradient of the Hamiltonian given by + :func:`energy` with respect to the vertex positions. + N is the number of vertices in ``mesh``. + )pbdoc" + ) + + .def( + "gradient_direct", + [](EnergyManagerNSR& _self, const TriMesh& mesh, std::vector gradient_res){ + + }, + py::arg("mesh"), + py::arg("gradient_res"), + R"pbdoc( + Evaluate gradient of the Hamiltonian. + + Args: + mesh (TriMesh): mesh representing the state to be evaluated + defined by vertex positions as well as connectivity. + + Returns: + (N,3) array of the gradient of the Hamiltonian given by + :func:`energy` with respect to the vertex positions. + N is the number of vertices in ``mesh``. + )pbdoc" + ) + + .def( + "update_reference_properties", + &EnergyManagerNSR::update_reference_properties, + R"pbdoc( + Update reference configurations. + + Uses the parameter continuation defined in the parametrization + :attr:`eparams` to update reference values for `area`, `volume` + and `curvature` from the target configuration. + )pbdoc" + ) + + + + .def( + "print_info", + &EnergyManagerNSR::print_info, + py::call_guard(), + py::arg("mesh"), + "Print energy information evaluated on the state given by ``mesh``." + ) + + .def_readonly( + "eparams", + &EnergyManagerNSR::params, + R"pbdoc( + Parametrization of the Hamiltonian. + + :type: EnergyParams + )pbdoc" + ) + + .def_readonly( + "initial_props", + &EnergyManagerNSR::initial_props, + R"pbdoc( + Initial reference properties. + + Initial reference properties computed from the definition of the + target properties for `area`, `volume` and `curvature`. Created + upon construction. + )pbdoc" + ); +} + + + void expose_flips(py::module& m) { m.def( @@ -890,6 +1164,61 @@ void expose_flips(py::module& m) ); } + +void expose_flips_nsr(py::module& m) +{ + m.def( + "flip_nsr", + &flip_serial_nsr, + py::arg("mesh"), + py::arg("estore"), + py::arg("flip_ratio"), + R"pbdoc( + Serial flip sweep. + + Performs a sweep over a fraction ``flip_ratio`` of edges in ``mesh`` + trying to flip each edge sequentially and evaluating the energies + associated to the flip against the Metropolis criterion. + + Args: + mesh (TriMesh): input mesh to be used + estore (EnergyManager): instance of :class:`EnergyManager` used in + combination with the ``mesh`` to evaluate energy differences + necessary for flip acceptance/rejection. + flip_ratio (float): ratio of edges to test (must be in [0,1]). + )pbdoc" + ); + + m.def( + "pflip_nsr", + &flip_parallel_batches_nsr, + py::arg("mesh"), + py::arg("estore"), + py::arg("flip_ratio"), + R"pbdoc( + Batch parallel flip sweep. + + Performs a sweep over a fraction ``flip_ratio`` of edges in ``mesh`` + in a batch parallel fashion albeit maintaining chain ergodicity. + To this end, a batch of edges is selected at random. If an edge is free + to be flipped independently, i.e., no overlap of its patch with the + patch of other edges (realized by a locking mechanism), it is flipped + and its differential contribution to the Hamiltonian is evaluated in + parallel for the whole batch. Ergodicity is maintained by subsequently + evaluating the Metropolis criterion for each edge in the batch + sequentially. This is repeated for a number of + ``flip_ratio / batch_size * mesh.n_edges`` times. + + Args: + mesh (TriMesh): input mesh to be used + estore (EnergyManager): instance of :class:`EnergyManager` used in + combination with the ``mesh`` to evaluate energy differences + necessary for flip acceptance/rejection. + flip_ratio (float): ratio of edges to test (must be in [0,1]). + )pbdoc" + ); +} + void expose_nlists(py::module& m) { // stump: needed by NeighbourList::point_distances @@ -1056,12 +1385,22 @@ PYBIND11_MODULE(core, m) { // expose parameters expose_parameters(m); + + // expose energy expose_energy(m); + // expose properties nsr + expose_properties_nsr(m); + // expose energy nsr + expose_energy_nsr(m); + // expose flips expose_flips(m); + // expose flips + expose_flips_nsr(m); + // expose neighbour lists expose_nlists(m); diff --git a/src/debug/testd b/src/debug/testd deleted file mode 100644 index 71bb478..0000000 --- a/src/debug/testd +++ /dev/null @@ -1,21 +0,0 @@ -#!/bin/sh - -# I am not aware how arbitrary compiled binaries can be installed -# with python. So as a workaround ./test.cpp is compiled and installed -# by cmake and copied as part of the package data to the library dir. -# This wrapper here is then installed as a script by setuptools so that -# it is available from the (PYTHON-)PATH. - -# find the test-app -TRIMEM_INST=$(python -c "import trimem; \ - import pathlib; \ - print(pathlib.Path(trimem.__file__).parent)") - -if [[ -z $TRIMEM_INST ]] -then - echo "Cannot find test-app." - exit 1 -fi - -# pass on to test app -${TRIMEM_INST}/testd $@ diff --git a/src/energy.cpp b/src/energy.cpp index 9c59b96..ecc68d6 100644 --- a/src/energy.cpp +++ b/src/energy.cpp @@ -2,17 +2,19 @@ * \brief Helfrich Energy functional on a OpenMesh::TriMesh. */ #include "energy.h" - +#include "mesh_properties.h" #include "mesh_tether.h" #include "nlists/nlist.h" #include "mesh_repulsion.h" #include "kernel.h" +#include +#include namespace trimem { -EnergyManager::EnergyManager(const TriMesh& mesh, - const EnergyParams& energy_params) : - params(energy_params) + +EnergyManager::EnergyManager(const TriMesh& mesh,const EnergyParams& energy_params) : + params(energy_params) { // setup bond potential bonds = make_bonds(params.bond_params); @@ -27,6 +29,27 @@ EnergyManager::EnergyManager(const TriMesh& mesh, initial_props = properties(mesh); } + EnergyManager::EnergyManager(const TriMesh& mesh, + const EnergyParams& energy_params, + const VertexProperties& vertex_properties): + params(energy_params), + initial_props(vertex_properties) + + { + + + // setup bond potential + bonds = make_bonds(params.bond_params); + + // setup neighbour list + nlist = make_nlist(mesh, params); + + // setup mesh repulsion + repulse = make_repulsion(*nlist, params.repulse_params); + + // evaluate properties from mesh + } + VertexProperties EnergyManager::interpolate_reference_properties() const { auto& cparams = params.continuation_params; @@ -41,6 +64,12 @@ VertexProperties EnergyManager::interpolate_reference_properties() const ref_props.volume = ( 1.0 - lam * i_vf ) * initial_props.volume; ref_props.curvature = ( 1.0 - lam * i_cf ) * initial_props.curvature; + // MMB CHANGE + if (params.area_frac<0){ + i_af = 1.0 - params.area_frac*(-1); + ref_props.area = ( 1.0 - lam * i_af ) * initial_props.area; + } + return ref_props; } @@ -123,6 +152,7 @@ std::vector EnergyManager::gradient(const TriMesh& mesh) return gradient; } + void EnergyManager::print_info(const TriMesh& mesh) { auto props = properties(mesh); @@ -151,4 +181,203 @@ void EnergyManager::print_info(const TriMesh& mesh) } + +/* BEGIN NSR VARIANT */ + + + +EnergyManagerNSR::EnergyManagerNSR(const TriMesh& mesh,const EnergyParams& energy_params) : + params(energy_params) +{ + // setup bond potential + bonds = make_bonds(params.bond_params); + + + // evaluate properties from mesh + initial_props = properties(mesh); +} + + EnergyManagerNSR::EnergyManagerNSR(const TriMesh& mesh, + const EnergyParams& energy_params, + const VertexPropertiesNSR& vertex_properties): + params(energy_params), + initial_props(vertex_properties) + + { + + + // setup bond potential + bonds = make_bonds(params.bond_params); + + } + +VertexPropertiesNSR EnergyManagerNSR::interpolate_reference_properties() const +{ + auto& cparams = params.continuation_params; + + real i_af = 1.0 - params.area_frac; + real i_vf = 1.0 - params.volume_frac; + real i_cf = 1.0 - params.curvature_frac; + const real& lam = cparams.lambda; + + VertexPropertiesNSR ref_props{0, 0, 0, 0, 0}; + ref_props.area = ( 1.0 - lam * i_af ) * initial_props.area; + ref_props.volume = ( 1.0 - lam * i_vf ) * initial_props.volume; + ref_props.curvature = ( 1.0 - lam * i_cf ) * initial_props.curvature; + + // MMB CHANGED + if(params.area_frac<0){ + i_af = 1.0 - params.area_frac*(-1); + ref_props.area = ( 1.0 - lam * i_af ) * initial_props.area; + } + return ref_props; +} + +void EnergyManagerNSR::update_reference_properties() +{ + auto& cparams = params.continuation_params; + + if (cparams.lambda < 1.0) + { + cparams.lambda += cparams.delta; + } +} + + +VertexPropertiesNSR EnergyManagerNSR::properties(const TriMesh& mesh) +{ + const size_t n = mesh.n_vertices(); + + VertexPropertiesNSR props{ 0, 0, 0, 0, 0}; + std::vector vprops(n, props); + + EvaluatePropertiesNSR eval_kernel(params, mesh, *bonds, vprops); + parallel_for(n, eval_kernel); + + ReducePropertiesNSR reduce_kernel(vprops); + parallel_reduction(n, reduce_kernel, props); + + return props; +} + +real EnergyManagerNSR::energy(const TriMesh& mesh) +{ + auto ref_props = interpolate_reference_properties(); + auto props = properties(mesh); + + return trimem_energy_nsr(params, props, ref_props); +} + +real EnergyManagerNSR::energy(const VertexPropertiesNSR& props) +{ + auto ref_props = interpolate_reference_properties(); + return trimem_energy_nsr(params, props, ref_props); } + +std::vector EnergyManagerNSR::gradient(const TriMesh& mesh) +{ + const size_t n = mesh.n_vertices(); + + // update properties + VertexPropertiesNSR props{ 0, 0, 0, 0, 0}; + std::vector vprops(n, props); + + EvaluatePropertiesNSR eval_kernel(params, mesh, *bonds, vprops); + parallel_for(n, eval_kernel); + + + ReducePropertiesNSR reduce_kernel(vprops); + parallel_reduction(n, reduce_kernel, props); + + // reference properties + auto ref_props = interpolate_reference_properties(); + + // properties gradients + VertexPropertiesGradientNSR zeros + { Point(0), Point(0), Point(0), Point(0), Point(0) }; + std::vector gprops(n, zeros); + EvaluatePropertiesGradientNSR pg_kernel( + mesh, *bonds, vprops, gprops); + parallel_for(n, pg_kernel); + + // evaluate gradient + std::vector gradient(n, Point(0)); + EvaluateGradientNSR g_kernel(params, props, ref_props, gprops, gradient); + parallel_for(n, g_kernel); + + return gradient; +} + +void EnergyManagerNSR::gradient_direct(const TriMesh& mesh,std::vector gradient_res) +{ + const size_t n = mesh.n_vertices(); + + // update properties + VertexPropertiesNSR props{ 0, 0, 0, 0, 0}; + std::vector vprops(n, props); + + EvaluatePropertiesNSR eval_kernel(params, mesh, *bonds, vprops); + parallel_for(n, eval_kernel); + + ReducePropertiesNSR reduce_kernel(vprops); + parallel_reduction(n, reduce_kernel, props); + + // reference properties + auto ref_props = interpolate_reference_properties(); + + // properties gradients + VertexPropertiesGradientNSR zeros + { Point(0), Point(0), Point(0), Point(0), Point(0) }; + std::vector gprops(n, zeros); + EvaluatePropertiesGradientNSR pg_kernel( + mesh, *bonds, vprops, gprops); + parallel_for(n, pg_kernel); + + // evaluate gradient + std::vector gradient(n, Point(0)); + EvaluateGradientNSR g_kernel(params, props, ref_props, gprops, gradient); + parallel_for(n, g_kernel); + + gradient_res=gradient; +} + +void EnergyManagerNSR::print_info(const TriMesh& mesh) +{ + auto props = properties(mesh); + auto ref_props = interpolate_reference_properties(); + + std::ostream& out = std::cout; + + out << "----- EnergyManager info\n"; + out << "reference properties:\n"; + out << " area: " << ref_props.area << "\n"; + out << " volume: " << ref_props.volume << "\n"; + out << " curvature: " << ref_props.curvature << "\n"; + out << "current properties:\n"; + out << " area: " << props.area << "\n"; + out << " volume: " << props.volume << "\n"; + out << " curvature: " << props.curvature << "\n"; + out << "energies:\n"; + out << " area: " << area_penalty_nsr(params, props, ref_props) << "\n"; + out << " volume: " << volume_penalty_nsr(params, props, ref_props) << "\n"; + out << " area diff: " << curvature_penalty_nsr(params, props, ref_props) << "\n"; + out << " bending: " << helfrich_energy_nsr(params, props) << "\n"; + out << " tether: " << tether_penalty_nsr(params, props) << "\n"; + + out << " total: " << trimem_energy_nsr(params, props, ref_props) << "\n"; + out << std::endl; +} + + + + + + + + + +/* END NSR VARIANT */ + +} + + diff --git a/src/energy.h b/src/energy.h index 2359cb2..5e7aba6 100644 --- a/src/energy.h +++ b/src/energy.h @@ -20,13 +20,20 @@ class EnergyManager public: // constructors + EnergyManager(const TriMesh& mesh, const EnergyParams& params); + EnergyManager(const TriMesh& mesh, + const EnergyParams& params, + const VertexProperties& vertex_properties); + - // update reference properties + // update reference properties void update_reference_properties(); VertexProperties interpolate_reference_properties() const; +//EnergyManager createEnergyManager() const; + // update repulsion potential void update_repulsion(const TriMesh& mesh); @@ -39,6 +46,7 @@ class EnergyManager // print status information void print_info(const TriMesh& mesh); + // energy parameters EnergyParams params; @@ -55,5 +63,49 @@ class EnergyManager std::unique_ptr nlist; }; + +class EnergyManagerNSR +{ +public: + + // constructors + + EnergyManagerNSR(const TriMesh& mesh, + const EnergyParams& params); + EnergyManagerNSR(const TriMesh& mesh, + const EnergyParams& params, + const VertexPropertiesNSR& vertex_properties); + + + // update reference properties + void update_reference_properties(); + VertexPropertiesNSR interpolate_reference_properties() const; + +//EnergyManager createEnergyManager() const; + + + // energy and gradient evaluation + VertexPropertiesNSR properties(const TriMesh& mesh); + real energy(const TriMesh& mesh); + real energy(const VertexPropertiesNSR& props); + std::vector gradient(const TriMesh& mesh); + void gradient_direct(const TriMesh& mesh,std::vector); + + // print status information + void print_info(const TriMesh& mesh); + + // energy parameters + EnergyParams params; + + // management of reference properties + VertexPropertiesNSR initial_props; + + // bond potential + std::unique_ptr bonds; + +}; + + + } #endif diff --git a/src/flip_utils.cpp b/src/flip_utils.cpp index 677fa07..7e563ff 100644 --- a/src/flip_utils.cpp +++ b/src/flip_utils.cpp @@ -40,6 +40,32 @@ VertexProperties edge_vertex_properties(TriMesh& mesh, return props; } + +VertexPropertiesNSR edge_vertex_properties_nsr(TriMesh& mesh, + const EdgeHandle& eh, + const BondPotential& bonds + ) + +{ + VertexPropertiesNSR props{ 0.0, 0.0, 0.0, 0.0}; + + for (int i=0; i<2; i++) + { + // vertex properties of the first face + auto heh = mesh.halfedge_handle(eh, i); + + auto ve = mesh.to_vertex_handle(heh); + props += vertex_properties_nsr(mesh, bonds, ve); + + auto next_heh = mesh.next_halfedge_handle(heh); + ve = mesh.to_vertex_handle(next_heh); + props += vertex_properties_nsr(mesh, bonds, ve); + } + + return props; +} + + std::unordered_set flip_patch(TriMesh& mesh, const EdgeHandle& eh) { // get all edges blocked by a flip of eh diff --git a/src/flip_utils.h b/src/flip_utils.h index fc4729e..23470ec 100644 --- a/src/flip_utils.h +++ b/src/flip_utils.h @@ -22,6 +22,11 @@ VertexProperties edge_vertex_properties(TriMesh& mesh, const BondPotential& bonds, const SurfaceRepulsion& repulse); +VertexPropertiesNSR edge_vertex_properties_nsr(TriMesh& mesh, + const EdgeHandle& eh, + const BondPotential& bonds + ); + //! Compute neighbourhood patch of edges blocked by a flip of eh std::unordered_set flip_patch(TriMesh& mesh, const EdgeHandle& eh); diff --git a/src/flips.cpp b/src/flips.cpp index 0f540c9..1199ade 100644 --- a/src/flips.cpp +++ b/src/flips.cpp @@ -13,6 +13,7 @@ #include "energy.h" #include "mesh_properties.h" #include "omp_guard.h" +#include "mesh_util.h" namespace trimem { @@ -165,4 +166,186 @@ int flip_parallel_batches(TriMesh& mesh, EnergyManager& estore, const real& flip } + + + + +/* BEGIN NSR VARIANT */ + + +int flip_serial_nsr(TriMesh& mesh, EnergyManagerNSR& estore, const real& flip_ratio) +{ + if (flip_ratio > 1.0) + std::runtime_error("flip_ratio must be <= 1.0"); + + int nedges = mesh.n_edges(); + int nflips = (int) (nedges * flip_ratio); + + // get initial vertex properties + VertexPropertiesNSR props = estore.properties(mesh); + real e0 = estore.energy(props); + + // acceptance probability distribution + std::uniform_real_distribution accept(0.0, 1.0); + + // proposal distribution + std::uniform_int_distribution propose(0, nedges-1); + + int acc = 0; + for (int i=0; i> flip_parallel_batches_nsr(TriMesh& mesh, EnergyManagerNSR& estore, const real& flip_ratio) +{ + if (flip_ratio > 1.0) + throw std::range_error("flip_ratio must be <= 1.0"); + + int nedges = mesh.n_edges(); + int nflips = (int) (nedges * flip_ratio); + + // get initial energy and associated vertex properties + VertexPropertiesNSR props = estore.properties(mesh); + real e0 = estore.energy(props); + + // set-up locks on edges + std::vector l_edges(nedges); + for (auto& lock: l_edges) + omp_init_lock(&lock); + + int acc = 0; + int nattempt = 0; + std::array flip_loc; + std::vector> flip_ids; + + +#pragma omp parallel reduction(+:acc) + { + int ithread = omp_get_thread_num(); + int nthread = omp_get_num_threads(); + + int itime = myclock::now().time_since_epoch().count(); + std::mt19937 prng((ithread + 1) * itime); + std::uniform_real_distribution accept(0.0, 1.0); + std::uniform_int_distribution propose(0, nedges-1); + int iflips = (int) std::ceil(nflips / nthread); + + + + + for (int i=0; i guards; + int idx = propose(prng); + eh = mesh.edge_handle(idx); + guards = test_patch(mesh, idx, l_edges); +#pragma omp barrier + if (guards.empty()) + { + continue; + } + } + // here all locks will have been released + + if (not mesh.is_flip_ok(eh)) + continue; + + // compute differential properties + auto dprops = edge_vertex_properties_nsr(mesh, eh, *(estore.bonds) + ); + mesh.flip(eh); + dprops -= edge_vertex_properties_nsr(mesh, eh, *(estore.bonds) + ); + + real u = accept(prng); + + // evaluate energy +#pragma omp critical + { + nattempt += 1; + props -= dprops; + real en = estore.energy(props); + real de = en - e0; + + // evaluate acceptance probability + real alpha = de < 0.0 ? 1.0 : std::exp(-de); + if (u <= alpha) + { + e0 = en; + acc += 1; + + flip_loc[0]=(mesh.from_vertex_handle(mesh.halfedge_handle(eh,1)).idx()); + flip_loc[1]=(mesh.to_vertex_handle(mesh.halfedge_handle(eh,1)).idx()); + mesh.flip(eh); + flip_loc[2]=(mesh.from_vertex_handle(mesh.halfedge_handle(eh,1)).idx()); + flip_loc[3]=(mesh.to_vertex_handle(mesh.halfedge_handle(eh,1)).idx()); + mesh.flip(eh); + flip_ids.push_back(flip_loc); + + + } + else + { + mesh.flip(eh); + props += dprops; + } + } + } + } // parallel + flip_loc[0]=acc; + flip_loc[1]=nflips; + flip_loc[2]=nattempt; + flip_loc[3]=0; + + flip_ids.push_back(flip_loc); + + return flip_ids; +} + + +/* END NSR VARIANT */ + } diff --git a/src/flips.h b/src/flips.h index fa879b4..6d6c813 100644 --- a/src/flips.h +++ b/src/flips.h @@ -12,8 +12,14 @@ namespace trimem { struct EnergyManager; +struct EnergyManagerNSR; + int flip_serial(TriMesh& mesh, EnergyManager& estore, const real& flip_ratio); int flip_parallel_batches(TriMesh& mesh, EnergyManager& estore, const real& flip_ratio); + +int flip_serial_nsr(TriMesh& mesh, EnergyManagerNSR& estore, const real& flip_ratio); + +std::vector> flip_parallel_batches_nsr(TriMesh& mesh, EnergyManagerNSR& estore, const real& flip_ratio); } #endif diff --git a/src/kernel.h b/src/kernel.h index cda8344..5d43df2 100644 --- a/src/kernel.h +++ b/src/kernel.h @@ -37,7 +37,7 @@ Point area_penalty_grad(const EnergyParams& params, real volume_penalty(const EnergyParams& params, const VertexProperties& props, const VertexProperties& ref_props) -{ +{ real d = props.volume / ref_props.volume - 1.0; return params.kappa_v * d * d; } @@ -46,28 +46,34 @@ Point volume_penalty_grad(const EnergyParams& params, const VertexProperties& props, const VertexProperties& ref_props, const Point& d_volume) -{ +{ + real d = props.volume / ref_props.volume - 1.0; real fac = 2.0 * params.kappa_v / ref_props.volume * d; return fac * d_volume; + } real curvature_penalty(const EnergyParams& params, const VertexProperties& props, const VertexProperties& ref_props) -{ +{ + real d = props.curvature / ref_props.curvature - 1.0; return params.kappa_c * d * d; + } Point curvature_penalty_grad(const EnergyParams& params, const VertexProperties& props, const VertexProperties& ref_props, const Point& d_curvature) -{ +{ + real d = props.curvature / ref_props.curvature - 1.0; real fac = 2.0 * params.kappa_c / ref_props.curvature * d; return fac * d_curvature; + } real tether_penalty(const EnergyParams& params, const VertexProperties& props) @@ -113,8 +119,13 @@ real trimem_energy(const EnergyParams& params, { real energy = 0.0; energy += area_penalty(params, props, ref_props); - energy += volume_penalty(params, props, ref_props); + // mmb + if(ref_props.volume !=0){ + energy += volume_penalty(params, props, ref_props); + } + if(ref_props.curvature !=0){ energy += curvature_penalty(params, props, ref_props); + } energy += tether_penalty(params, props); energy += repulsion_penalty(params, props); energy += helfrich_energy(params, props); @@ -128,14 +139,191 @@ Point trimem_gradient(const EnergyParams& params, { Point grad(0.0); grad += area_penalty_grad(params, props, ref_props, gprops.area); - grad += volume_penalty_grad(params, props, ref_props, gprops.volume); - grad += curvature_penalty_grad(params, props, ref_props, gprops.curvature); + + // MMB + if (ref_props.volume !=0){ + grad += volume_penalty_grad(params, props, ref_props, gprops.volume); + } + // MMB + if(ref_props.curvature !=0){ + grad += curvature_penalty_grad(params, props, ref_props, gprops.curvature); + } + grad += tether_penalty_grad(params, props, gprops.tethering); grad += repulsion_penalty_grad(params, props, gprops.repulsion); grad += helfrich_energy_grad(params, props, gprops.bending); + + return grad; +} + + +/* BEGIN NSR VARIANT */ + + +//! energy contributions +real area_penalty_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props) +{ + real d = props.area / ref_props.area - 1.0; + return params.kappa_a * d * d; +} + +//! MMB energy contributions +real area_penalty_nsr_mmb(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props) +{ + return params.kappa_a * props.area; +} + +// MMB CHANGE AREA TO MINIMIZATION CONTRIBUTION +Point area_penalty_grad_nsr_mmb(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props, + const Point& d_area) +{ + return params.kappa_a * d_area; +} + +Point area_penalty_grad_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props, + const Point& d_area) +{ + real d = props.area / ref_props.area - 1.0; + real fac = 2.0 * params.kappa_a / ref_props.area * d; + return fac * d_area; +} + +real volume_penalty_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props) +{ + real d = props.volume / ref_props.volume - 1.0; + return params.kappa_v * d * d; +} + +Point volume_penalty_grad_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props, + const Point& d_volume) +{ + real d = props.volume / ref_props.volume - 1.0; + real fac = 2.0 * params.kappa_v / ref_props.volume * d; + return fac * d_volume; +} + +real curvature_penalty_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props) +{ + real d = props.curvature / ref_props.curvature - 1.0; + return params.kappa_c * d * d; +} + +Point curvature_penalty_grad_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props, + const Point& d_curvature) +{ + real d = props.curvature / ref_props.curvature - 1.0; + real fac = 2.0 * params.kappa_c / ref_props.curvature * d; + return fac * d_curvature; +} + +real tether_penalty_nsr(const EnergyParams& params, const VertexPropertiesNSR& props) +{ + return params.kappa_t * props.tethering; +} + +Point tether_penalty_grad_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const Point& d_tether) +{ + return params.kappa_t * d_tether; +} + + + +real helfrich_energy_nsr(const EnergyParams& params, const VertexPropertiesNSR& props) +{ + return params.kappa_b * props.bending; +} + +Point helfrich_energy_grad_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const Point& d_bending) +{ + return params.kappa_b * d_bending; +} + + +real trimem_energy_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props) +{ + real energy = 0.0; + + // MMB CHANGED + if(params.area_frac<0){ + // energy contribution from area is sigma * area + energy += area_penalty_nsr_mmb(params, props, ref_props); + } + else{ + // energy contribution from area is sigma * (area-area0)^2 + energy += area_penalty_nsr(params, props, ref_props); + } + + //MMB CHANGED + if(ref_props.volume!=0){ + energy += volume_penalty_nsr(params, props, ref_props); + } + if(ref_props.curvature !=0){ + energy += curvature_penalty_nsr(params, props, ref_props); + } + energy += tether_penalty_nsr(params, props); + energy += helfrich_energy_nsr(params, props); + return energy; +} + +Point trimem_gradient_nsr(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props, + const VertexPropertiesGradientNSR& gprops) +{ + + Point grad(0.0); + + //MMB CHANGE FOR TWO DIFFERENT VERSIONS OF THE AREA + if (params.area_frac<0){ + // energy contribution from area is sigma * area + grad += area_penalty_grad_nsr_mmb(params, props, ref_props, gprops.area); + } + else{ + // energy contribution from area is sigma * (area-area0)^2 + grad += area_penalty_grad_nsr(params, props, ref_props, gprops.area); + } + + // MMB CHANGED + if(ref_props.volume!=0){ + grad += volume_penalty_grad_nsr(params, props, ref_props, gprops.volume); + } + if(ref_props.curvature !=0){ + grad += curvature_penalty_grad_nsr(params, props, ref_props, gprops.curvature); + } + + grad += tether_penalty_grad_nsr(params, props, gprops.tethering); + grad += helfrich_energy_grad_nsr(params, props, gprops.bending); + + return grad; } +/* END NSR VARIANT */ + + + //! evaluate VertexProperties struct EvaluateProperties { @@ -240,6 +428,126 @@ struct EvaluateGradient }; + + +/* BEGIN NSR VARIANT */ + + + + +struct EvaluatePropertiesNSR +{ + EvaluatePropertiesNSR(const EnergyParams& params, + const TriMesh& mesh, + const BondPotential& bonds, + std::vector& props) : + params_(params), + mesh_(mesh), + bonds_(bonds), + props_(props) {} + + //parameters + const EnergyParams& params_; + const TriMesh& mesh_; + const BondPotential& bonds_; + + // result + std::vector& props_; + + void operator() (const int i) + { + auto vh = mesh_.vertex_handle(i); + props_[i] = vertex_properties_nsr(mesh_, bonds_, vh); + } +}; + +//! reduce vector of VertexProperties +struct ReducePropertiesNSR +{ + ReducePropertiesNSR(const std::vector& props) : + props_(props) {} + + //parameters + const std::vector& props_; + + void operator() (const int i, VertexPropertiesNSR& contrib) + { + contrib += props_[i]; + } +}; + +struct EvaluatePropertiesGradientNSR +{ + EvaluatePropertiesGradientNSR(const TriMesh& mesh, + const BondPotential& bonds, + const std::vector& props, + std::vector& gradients) + : + mesh_(mesh), + bonds_(bonds), + props_(props), + gradients_(gradients) {} + + //parameters + const TriMesh& mesh_; + const BondPotential& bonds_; + const std::vector& props_; + + // result + std::vector& gradients_; + + void operator() (const int i) + { + auto vh = mesh_.vertex_handle(i); + vertex_properties_grad_nsr(mesh_, bonds_, vh, props_, gradients_); + } +}; + +struct EvaluateGradientNSR +{ + EvaluateGradientNSR(const EnergyParams& params, + const VertexPropertiesNSR& props, + const VertexPropertiesNSR& ref_props, + const std::vector& gprops, + std::vector& gradient) : + params_(params), + props_(props), + ref_props_(ref_props), + gprops_(gprops), + gradient_(gradient) {} + + // parameters + const EnergyParams& params_; + const VertexPropertiesNSR& props_; + const VertexPropertiesNSR& ref_props_; + const std::vector& gprops_; + + // result + std::vector& gradient_; + + void operator() (const int i) + { + gradient_[i] += trimem_gradient_nsr(params_, props_, ref_props_, gprops_[i]); + } + +}; + + + + + + + + +/* BEGIN NSR VARIANT */ + + + + + + + + template void parallel_reduction(int n, Kernel& kernel, ReductionType& reduce) { diff --git a/src/mesh_properties.cpp b/src/mesh_properties.cpp index b23a73c..bc1fd96 100644 --- a/src/mesh_properties.cpp +++ b/src/mesh_properties.cpp @@ -48,6 +48,10 @@ VertexProperties vertex_properties(const TriMesh& mesh, return p; } + + + + void vertex_properties_grad(const TriMesh& mesh, const BondPotential& bonds, const SurfaceRepulsion& repulse, @@ -146,4 +150,165 @@ void vertex_properties_grad(const TriMesh& mesh, } } + + + + +/* ISOLATING PURE MESH PROPERTIES FROM SURFACE REPULSION + -> NSR structs + */ + + + +VertexPropertiesNSR vertex_properties_nsr(const TriMesh& mesh, + const BondPotential& bonds, + const VertexHandle& ve) +{ + VertexPropertiesNSR p{ 0, 0, 0, 0, 0}; + + for (auto he : mesh.voh_range(ve)) + { + if ( not he.is_boundary() ) + { + // edge curvature + real el = edge_length(mesh, he); + real da = dihedral_angle(mesh, he); + p.curvature += 0.5 * el * da; + + // face area/volume + p.area += face_area(mesh, he); + p.volume += face_volume(mesh, he); + + // bonds + p.tethering += bonds.vertex_property(mesh, he); + } + } + + // correct multiplicity + p.area /= 3; + p.volume /= 3; + p.curvature /= 2; + p.tethering /= bonds.valence(); + + //MMB CHANGE + if (p.area!=0){ + p.bending = 2 * p.curvature * p.curvature / p.area; + } + + return p; } + + + +void vertex_properties_grad_nsr(const TriMesh& mesh, + const BondPotential& bonds, + const VertexHandle& ve, + const std::vector& props, + std::vector& d_props) +{ + // This routine, instead of evaluating the gradient of each vertex-averaged + // property wrt the coordinates of all the vertices involved (which would + // require atomic operations or some gradient buffers; the former having + // shown to produce a significant slow down, the latter being inefficient for + // large number of threads), gathers gradients from all vertex-averaged + // properties ve is involved in, i.e., summing only into the gradient at index + // ve.idx() (being not used by other threads!). + + // pre-compute vertex-curvature to vertex-area ratio (needed for bending) + // for the patch of vertex ve (at pos 0 of this array) and later also at + // pos 1 and 2 for other vertex-patches. + + // MMB NOTE: THIS IS WHERE THE PROBLEMS FOR THE GRADIENT ARISE + + std::array c_to_a; + auto idx = ve.idx(); + c_to_a[0] = props[idx].curvature / props[idx].area; + + for (auto he : mesh.voh_range(ve)) + { + if ( not he.is_boundary() ) + { + + auto n_he = mesh.next_halfedge_handle(he); + auto jdx = mesh.to_vertex_handle(he).idx(); + auto kdx = mesh.to_vertex_handle(n_he).idx(); + + // vertex-curvature ratio of other patches + c_to_a[1] = props[jdx].curvature / props[jdx].area; + c_to_a[2] = props[kdx].curvature / props[kdx].area; + + // edge curvature of outgoing he + // the gradient of the edge-length as well as the dihedral-angle + // is symmetric wrt to edge-swap, i.e. when seen from vertex jdx + real edge_length = trimem::edge_length(mesh, he); + real edge_angle = trimem::dihedral_angle(mesh, he); + auto d_length = trimem::edge_length_grad<1>(mesh, he); + auto d_angle = trimem::dihedral_angle_grad<1>(mesh, he); + + for (int i=0; i<2; i++) + { + auto val = 0.25 * (edge_angle * d_length[0] + + edge_length * d_angle[0]); + d_props[idx].curvature += val; + d_props[idx].bending += 4.0 * c_to_a[i] * val; + + } + + // face area of outgoing he + // contribution from self as well as from outgoing he of jdx, + // the latter being equivalent just needs different c_to_a + auto d_face_area = trimem::face_area_grad<1>(mesh, he); + for (int i=0; i<3; i++) + { + auto val = d_face_area[0] / 3; + d_props[idx].area += val; + d_props[idx].bending -= 2.0 * c_to_a[i] * c_to_a[i] * val; + } + + // face volume of outging he + // same logic as for the area + auto d_face_volume = trimem::face_volume_grad<1>(mesh, he); + for (size_t i=0; i<3; i++) + { + auto val = d_face_volume[0] / 3; + d_props[idx].volume += val; + } + + // edge curvature of next halfedge + edge_length = trimem::edge_length(mesh, n_he); + edge_angle = trimem::dihedral_angle(mesh, n_he); + d_angle = trimem::dihedral_angle_grad<4>(mesh, n_he); + + for (int i=1; i<3; i++) + { + auto val = 0.25 * edge_length * d_angle[0]; + d_props[idx].curvature += val; + d_props[idx].bending += 4.0 * c_to_a[i] * val; + } + + // tether bonds + auto d_bond = bonds.vertex_property_grad(mesh, he)[0]; + d_props[idx].tethering += d_bond; + } // not boundary + } // outgoing halfedges + + +} + +} + + + + + + + + + + + + + + + + diff --git a/src/mesh_properties.h b/src/mesh_properties.h index 8fe4515..a1d2515 100644 --- a/src/mesh_properties.h +++ b/src/mesh_properties.h @@ -21,6 +21,8 @@ struct TVertexProperties T tethering; T repulsion; + + TVertexProperties& operator+=(const TVertexProperties& lhs) { area += lhs.area; @@ -44,8 +46,61 @@ struct TVertexProperties } }; + +/* ISOLATING VERTEX PROPERTIES FROM SURFACE REPULSION INCLUDING NEIGHBOUR LISTS + + + *Introducing Alternative VertexProperties with suffix (NSR - NoSurfaceRepulsion) + */ + + +template +struct TVertexPropertiesNSR +{ + T area; + T volume; + T curvature; + T bending; + T tethering; + + + + TVertexPropertiesNSR& operator+=(const TVertexPropertiesNSR& lhs) + { + area += lhs.area; + volume += lhs.volume; + curvature += lhs.curvature; + bending += lhs.bending; + tethering += lhs.tethering; + return *this; + } + + TVertexPropertiesNSR& operator-=(const TVertexPropertiesNSR& lhs) + { + area -= lhs.area; + volume -= lhs.volume; + curvature -= lhs.curvature; + bending -= lhs.bending; + tethering -= lhs.tethering; + return *this; + } +}; + + typedef TVertexProperties VertexProperties; typedef TVertexProperties VertexPropertiesGradient; +typedef TVertexPropertiesNSR VertexPropertiesNSR; +typedef TVertexPropertiesNSR VertexPropertiesGradientNSR; + + + + + + + + + + /*! Evaluate VertexProperties * @@ -83,5 +138,52 @@ void vertex_properties_grad(const TriMesh& mesh, const std::vector& props, std::vector& d_props); + + + + + +/*! Evaluate VertexProperties + * + * Evaluates the vertex averaged properties defined on a patch + * of faces that are connected to the vertex pointed to by handle ve. + * + * \param[in] mesh TriMesh instance + * \param[in] bonds description of the bond potential + * \param[in] ve VertexHandle defining the patch of faces + * \return an instance of VertexProperties + */ +VertexPropertiesNSR vertex_properties_nsr(const TriMesh& mesh, + const BondPotential& bonds, + const VertexHandle& ve); + +/*! Evaluate gradient of VertexProperties wrt vertex positions + * + * Evaluates the gradient of the function vertex_properties wrt to + * to the coordinates of the involved vertices. + * + * \param[in] mesh TriMesh instance + * \param[in] bonds description of the bond potential + * \param[in] constraint description of the surface repulsion constraint + * \param[in] ve VertexHandle defining the patch of faces + * \param[in] props Pre-evaluated vector of vertex-averages properties + * \param[out] d_props Vector of the gradients of the vertex-averaged + * properties + */ +void vertex_properties_grad_nsr(const TriMesh& mesh, + const BondPotential& bonds, + const VertexHandle& ve, + const std::vector& props, + std::vector& d_props); + + + + + + } + + + + #endif diff --git a/src/mesh_py.cpp b/src/mesh_py.cpp index 4b4f41b..875b1f8 100644 --- a/src/mesh_py.cpp +++ b/src/mesh_py.cpp @@ -92,6 +92,9 @@ py::array_t fv_indices(TriMesh& mesh) return indices; } + + + // get reference to mesh-points (memory remains with the mesh) py::array_t points(TriMesh& mesh) { diff --git a/src/mesh_py.h b/src/mesh_py.h index 6d090d0..f9534ed 100644 --- a/src/mesh_py.h +++ b/src/mesh_py.h @@ -24,6 +24,8 @@ from_points_cells(py::array_t points, // get faces from mesh (memory maintenance goes to python) py::array_t fv_indices(TriMesh& mesh); + + // get reference to mesh-points (memory remains with the mesh) py::array_t points(TriMesh& mesh); } diff --git a/src/nlists/cell_list.h b/src/nlists/cell_list.h index e7b8ac5..ba2915c 100644 --- a/src/nlists/cell_list.h +++ b/src/nlists/cell_list.h @@ -216,7 +216,8 @@ struct CellList : NeighbourListT } return std::make_tuple(std::move(distances), std::move(neighbours)); - } + } + virtual std::tuple, std::vector, std::vector > diff --git a/src/params.h b/src/params.h index 1ef0786..5eaeee8 100644 --- a/src/params.h +++ b/src/params.h @@ -68,6 +68,8 @@ struct EnergyParams ContinuationParams continuation_params; //! parameters for the repulsion penalty SurfaceRepulsionParams repulse_params; + + }; } diff --git a/src/trimem/mc/evaluators.py b/src/trimem/mc/evaluators.py index 84c6cfa..a0eff0d 100644 --- a/src/trimem/mc/evaluators.py +++ b/src/trimem/mc/evaluators.py @@ -1,3 +1,5 @@ + + """Evaluators for :class:`helfirch._core.EnergyManager`. Wrapper classes controlling the access to the functionality of the @@ -9,7 +11,18 @@ import numpy as np import time from datetime import datetime, timedelta - +import psutil +import copy +import gc +import tracemalloc + +class Timer(): + "Storage for timer state to reinitialize PerformanceEnergyEvaluator after Reset" + def __init__(self,ptime,ts,ta,tan): + self.performance_start=ptime + self.performance_timestamps=ts + self.timearray=ta + self.timearray_new=tan _eval_default_options = { "info_step": 100, @@ -171,17 +184,30 @@ def callback(self, x, steps): kwargs: ignored """ i = sum(steps.values()) #py3.10: steps.total() + if self.info_step and (i % self.info_step == 0): print("\n-- Energy-Evaluation-Step ", i) self.estore.print_info(self.mesh.trimesh) if self.out_step and (i % self.out_step == 0): self.output.write_points_cells(self.mesh.x, self.mesh.f) if self.cpt_step and (i % self.cpt_step == 0): - self.write_cpt(self.mesh, self.estore, steps) + self.write_cpt() if self.refresh_step and (i % self.refresh_step == 0): self.estore.update_repulsion(self.mesh.trimesh) self.estore.update_reference_properties() + if (i % 250==0): + with open(f'energies_vol{self.estore.eparams.volume_frac*100:03.0f}_cur{self.estore.eparams.curvature_frac*100:03.0f}.dat','a+') as f: + f.write(f'{i} {self.estore.energy(self.mesh.trimesh)}\n') + + ####### + #if i==1: + # open('energy_tot.dat','w') + #if i>50 and (i % 50 == 0): + # with open('energy_tot.dat','a') as file: + # file.write(f'{self.estore.energy(self.mesh.trimesh)}\n') + + class TimingEnergyEvaluators(EnergyEvaluators): """EnergyEvaluators with timings for steps. @@ -212,3 +238,105 @@ def callback(self, x, steps): print(f"----- estimated speed: {speed:.3e} s/step") print(f"----- estimated end: {finish}") self.timestamps.pop(0) + + + +class PerformanceEnergyEvaluators(EnergyEvaluators): + """EnergyEvaluators with timings for steps. + + Extends :class:`EnergyEvaluators` with periodic measurements of + the simulation performance and an estimate on the expected runtime. + + ADDS OUTPUT TO performance_measurement.dat containing timeseries of different + """ + def __init__(self, mesh, estore, output, options,timerinp): + super().__init__(mesh, estore, output, options) + self.timestamps = [] + self.n = options["num_steps"] // self.info_step + self.start = datetime.now() + self.timer = timerinp + self.performance_increment = 1000 + self.prefix=options['prefix'] + self.process = psutil.Process() + + + + + def callback(self, x, steps): + """Callback with timings. + + Wraps :meth:`EnergyEvaluators.callback` with timing functionality. + """ + super().callback(x, steps) + i = sum(steps.values()) #py3.10: steps.total() + + if self.info_step and (i % self.info_step == 0): + self.timestamps.append(time.time()) + if len(self.timestamps) == 2: + tspan = self.timestamps[1] - self.timestamps[0] + speed = tspan / self.info_step + finish = self.start + timedelta(seconds=tspan) * self.n + print("\n-- Performance measurements") + print(f"----- estimated speed: {speed:.3e} s/step") + print(f"----- estimated end: {finish}") + self.timestamps.pop(0) + + + # Section for the preformance measurement of the code + if i==1: + with open(f'{self.prefix}_performance.dat','w') as file: + file.write('#Step Elapsed_Time Time_Per_Step %Vertex_Moves %Mesh_Flips %Residue %CPU RAM_USAGE %RAM RAM_AVAILABLE_PRC RAM_TOTAL\n') + #tracemalloc.start() + + if (i % self.performance_increment == 0): + self.timer.performance_timestamps.append(time.time()) + section_time = self.timer.timearray_new - self.timer.timearray + self.timer.timearray = self.timer.timearray_new.copy() + self.process = psutil.Process() + + if len(self.timer.performance_timestamps) == 2: + performance_tspan = self.timer.performance_timestamps[1] - self.timer.performance_timestamps[0] + + + + + with open(f'{self.prefix}_performance.dat', 'a') as file: + file.write(f'{i} {self.timer.performance_timestamps[1]-self.timer.performance_start:.4f}' + f' {performance_tspan/self.performance_increment:.4f}' + f' {section_time[0]/performance_tspan:.4f} {section_time[1]/performance_tspan:.4f}' + f' {(performance_tspan-section_time[0]-section_time[1])/performance_tspan:.4f}' + f' {self.process.cpu_percent(interval=None):.4f} {self.process.memory_info().vms / 1024 ** 3:.4f}' + f' {self.process.memory_percent(memtype="vms"):.4f} {psutil.virtual_memory()[1]/1000000000:.4f}' + f' {psutil.virtual_memory()[0]/1000000000:.4f} {len(gc.garbage)}\n' + ) + + self.timer.performance_timestamps.pop(0) + + + + + + #if i==1: + # open(f'{self.prefix}_energy_tot.dat','w') + #if i>5000000 and (i % 50 == 0): + # with open('energy_tot.dat','a') as file: + # file.write(f'{self.estore.energy(self.mesh.trimesh)}\n') + + #if i%50==0: + # snapshot = tracemalloc.take_snapshot() + # top_stats = snapshot.statistics('lineno') + # with open('allocation.dat','a') as file: + # for stats in top_stats[:10]: + # file.write(f'{stats}\n') + # file.write('\n') + + # del self.timearray_new + + # gc.collect() + + def extra_callback(self, timearray_loc): + self.timer.timearray_new=timearray_loc + + + + diff --git a/src/trimem/mc/hmc.py b/src/trimem/mc/hmc.py index e278790..29acfe4 100644 --- a/src/trimem/mc/hmc.py +++ b/src/trimem/mc/hmc.py @@ -5,26 +5,55 @@ capable to integrate trimem-specific edge-flip functionality as flip proposals into the Monte Carlo framework. """ +import copy import numpy as np from collections import Counter +import time +from datetime import datetime, timedelta from .. import core as m +import pathlib -def _vv_integration(x0, p0, force, m, dt, N): + + +def _vv_integration(x0, p0, force, m, dt, N,target,kappa_p): """Velocity verlet integration (using momentum instead of velocity).""" + + x = x0 p = p0 a = force(x) + a=a.reshape(x.shape) + #a[0]+=kappa_p*(target-x[0]) + dts=dt**2 + minv=1/m + + for i in range(N): - x = x + (p * dt + 0.5 * a * dt**2) / m + + + x += (p * dt + 0.5 * a * dts) * minv + an = force(x) - p = p + 0.5 * (a + an) * dt + + an = an.reshape(x.shape) + #a[0] += kappa_p * (target - x[0]) + + + + p += 0.5 * (a + an) * dt + a = an + + + return x, p + + def get_step_counters(): """Counter to manage the accounting of steps for moves and flips. @@ -34,6 +63,8 @@ def get_step_counters(): """ return Counter(move=0, flip=0) + + _hmc_default_options = { "mass": 1.0, "time_step": 1.0e-4, @@ -107,6 +138,23 @@ def __init__( self.fT = options["cooling_factor"] self.cN = options["cooling_start_step"] self.istep = options["info_step"] + self.actual_step=0 + + #PULLING + + self.kappa_p=1000 + self.dist_rel=1.0 + self.dist_rate=0.001 + self.x0=copy.deepcopy(x[0]) + #self.com = copy.deepcopy(np.sum(x,axis=0)/x.shape[0]) + #self.target=self.com+(self.x0-self.com)*self.dist_rel + self.target=self.x0*self.dist_rel + + + #self.h_new=0 + #self.h_old=0 + # self.acc_which=0 + #self.energyfile_name='energies.dat' # pretty print options print("\n---------------------------------------") @@ -126,13 +174,21 @@ def __init__( # initial state self.x = x + + def _hamiltonian(self,x,p): """Evaluate Hamiltonian.""" - return self.nlog_prob(x) + 0.5 * p.ravel().dot(p.ravel()) / self.m + return self.nlog_prob(x) + 0.5 * p.ravel().dot(p.ravel()) / self.m#+self.kappa_p*np.sum((self.target-x[0])**2) def _step(self): """Metropolis step.""" + + + + + + #p=draw_momentum(self.m,self.T,self.x.shape) # adjust momentum variance due to current temperature p_var = self.m*self.T @@ -141,9 +197,16 @@ def _step(self): # integrate trajectory force = lambda x: -self.grad_nlog_prob(x) - xn, pn = _vv_integration(self.x, p, force, self.m, self.dt, self.L) + xn, pn = _vv_integration(self.x, p, force, self.m, self.dt, self.L,self.target,self.kappa_p) + + # evaluate energies + + #self.h_new = self._hamiltonian(xn, pn) + # self.h_old = self._hamiltonian(self.x,p) + + #dh = (self.h_new - self.h_old) / self.T dh = (self._hamiltonian(xn, pn) - self._hamiltonian(self.x,p)) / self.T # compute acceptance probability: min(1, np.exp(-de)) @@ -154,12 +217,19 @@ def _step(self): self.x = xn self.acc += 1 + #self.acc_which = 1 + #else: + #self.acc_which = 0 + + + # update internal step counter self.i += 1 def info(self): """Print algorithmic information.""" i_total = sum(self.counter.values()) + if self.istep and i_total % self.istep == 0: ar = self.acc/self.i if not self.i == 0 else 0.0 print("\n-- HMC-Step ", self.counter["move"]) @@ -168,19 +238,45 @@ def info(self): self.acc = 0 self.i = 0 + with open('pull_force_.dat', 'a+') as f: + F = self.kappa_p * (self.target - self.x[0]) + f.write( + f'{np.sqrt(np.sum(self.target ** 2))} {self.target[0]} {self.target[1]} {self.target[2]} {np.sqrt(np.sum((self.target - self.x0) ** 2))} {np.sqrt(np.sum((self.target - self.x[0]) ** 2))} {F[0]} {F[1]} {F[2]} {np.sqrt(np.sum(F ** 2))/self.kappa_p} {np.sqrt(np.sum(self.x0))}\n') + + + + def step(self): """Make one step.""" # update temperature - i = sum(self.counter.values()) #py3.10: self.counter.total() + #i=2*self.actual_step + i = sum(self.counter.values()) + + #py3.10: self.counter.total() Tn = np.exp(-self.fT * (i - self.cN)) * self.Tinit + + self.T = max(min(Tn, self.Tinit), self.Tmin) + + + # make a step + self._step() # update step count self.counter["move"] += 1 + self.actual_step += 1 + + self.dist_rel = 1.0 + i*self.dist_rate + self.target = self.x0 * self.dist_rel + + + + #self.write_energy() + def run(self, N): """Run HMC for N steps.""" @@ -190,6 +286,21 @@ def run(self, N): self.cb(self.x, self.counter) + +# def write_energy(self): +# i=sum(self.counter.values()) +# if i % 50 == 0: + +# with open(self.energyfile_name,'a+') as f: +# if self.acc_which: +# f.write(f'{i} {self.h_new}\n') +# else: +# f.write(f'{i} {self.h_old}\n') + + + + + class MeshHMC(HMC): """HMC with mesh as state. @@ -287,9 +398,9 @@ def __init__( if self.ft == "none" or self.fr == 0.0: self._flips = lambda: 0 elif self.ft == "serial": - self._flips = lambda: m.flip(self.mesh.trimesh, self.estore, self.fr) + self._flips = lambda: m.flip_nsr(self.mesh.trimesh, self.estore, self.fr) elif self.ft == "parallel": - self._flips = lambda: m.pflip(self.mesh.trimesh, self.estore, self.fr) + self._flips = lambda: m.pflip_nsr(self.mesh.trimesh, self.estore, self.fr) else: raise ValueError("Wrong flip-type: {}".format(self.ft)) @@ -322,6 +433,8 @@ def run(self, N): self.info() + + class MeshMonteCarlo: """MonteCarlo with two-step moves. @@ -343,30 +456,64 @@ def __init__( self, hmc, flips, + timearray, counter=get_step_counters(), - callback=None + callback=None, + extra_callback=None + ): """Initialize.""" self.hmc = hmc self.flips = flips self.cb = (lambda x, s: None) if callback is None else callback + self.cbe = (lambda x, s: None) if extra_callback is None else extra_callback # make counters consistent (! works only for mutables) self.counter = counter self.hmc.counter = counter self.flips.counter = counter + self.hmc_steps=0 + self.flip_steps=0 + + + self.timearray_loc=timearray + def step(self): + """Make one step each with each algorithm.""" if np.random.choice(2) == 0: + t_fix = time.time() self.hmc.step() + self.timearray_loc[0] += (time.time() - t_fix) + self.hmc_steps+=1 else: + t_fix = time.time() self.flips.step() + self.timearray_loc[1] += (time.time() - t_fix) + self.flip_steps+=1 def run(self, N): """Run for N steps.""" for i in range(N): + self.step() self.hmc.info() self.flips.info() + self.cbe(self.timearray_loc) self.cb(self.flips.mesh.x, self.counter) + + + + + + + + + + + + + + + diff --git a/src/trimem/mc/mesh.py b/src/trimem/mc/mesh.py index 8edddfd..23d10e8 100644 --- a/src/trimem/mc/mesh.py +++ b/src/trimem/mc/mesh.py @@ -51,6 +51,9 @@ def copy(self): """Make a deep copy.""" return copy.deepcopy(self) + def __reduce__(self): + return self.__class__,(self.x,self.f) + def read_trimesh(filename): """Read a mesh from file. diff --git a/src/trimem/mc/output/checkpoint.py b/src/trimem/mc/output/checkpoint.py index 3c5df96..ea2d39f 100644 --- a/src/trimem/mc/output/checkpoint.py +++ b/src/trimem/mc/output/checkpoint.py @@ -57,6 +57,8 @@ def _write_mesh(self, points, cells): h5file.close() + + def write(self, points, cells, config, **kwargs): """Write points, cells and config to checkpoint file. @@ -159,12 +161,12 @@ def read(self): h5file[dataset].read_direct(cells) h5file.close() - # read config - xconfig = self.root[2] - if not xconfig.tag == "config": - raise ValueError("Checkpoint file corrupt.") - config_str = json.loads(xconfig.text) - config = configparser.ConfigParser() - config.read_string(config_str) + ## read config + #xconfig = self.root[2] + #if not xconfig.tag == "config": + # raise ValueError("Checkpoint file corrupt.") + #config_str = json.loads(xconfig.text) + #config = configparser.ConfigParser() + #config.read_string(config_str) - return points, cells, config + return points, cells#, config diff --git a/src/trimem/mc/output/util.py b/src/trimem/mc/output/util.py index 09a6cac..b6c4ab8 100644 --- a/src/trimem/mc/output/util.py +++ b/src/trimem/mc/output/util.py @@ -59,28 +59,19 @@ def create_backup(outprefix, cptprefix): if len(backups): print(f"Created backup #{bnum+1} of:", backups) -def make_output(config): - """Construct output writer object. +def make_output(fmt,prefix,counter,callback=None): - Args: - config (ConfigParser): trimem config defining the output type in - config['GENERAL']['output_format']. Must be one of `vtu`, `xyz` or - `xdmf`. - Returns: - Writer-like: - An instance of an output writer class having a method - `write_points_cells` with signature `(points, cells)`. - """ - - fmt = config["GENERAL"]["output_format"] - prefix = config["GENERAL"]["output_prefix"] + fmt = fmt + prefix = prefix if fmt == "xyz": - return XyzWriter(prefix) + return XyzWriter(prefix,counter,callback=callback) elif fmt == "xdmf": return XdmfWriter(prefix) elif fmt == "vtu": return VtuWriter(prefix) else: raise ValueError("Invalid output format: {}".format(fmt)) + + diff --git a/src/trimem/mc/output/xyz.py b/src/trimem/mc/output/xyz.py index a43b6d1..39a1e90 100644 --- a/src/trimem/mc/output/xyz.py +++ b/src/trimem/mc/output/xyz.py @@ -16,12 +16,17 @@ class XyzWriter: fname (str, path-like): output file prefix. """ - def __init__(self, fname): + def __init__(self, fname,counter,callback=None): """Init.""" self.fname = pathlib.Path(fname).with_suffix(".xyz") - self.fname = _create_part(self.fname) - self.step_counter = 0 + + + self.step_counter = counter + self.callback=callback + + if self.step_counter == 0: + self.fname = _create_part(self.fname) def write_points_cells(self, points, cells): """Write points and ignore cells. @@ -40,3 +45,6 @@ def write_points_cells(self, points, cells): fp.write(fmt.format(*row)) self.step_counter += 1 + if self.callback is not None: + self.callback(self.step_counter) + diff --git a/src/trimem/mc/trilmp.py b/src/trimem/mc/trilmp.py new file mode 100644 index 0000000..9e82078 --- /dev/null +++ b/src/trimem/mc/trilmp.py @@ -0,0 +1,2301 @@ +################################################################################ +# TriLmp: TRIMEM (Siggel et. al, 2023) + LAMMPS # +# Enabling versatile MD simulations w/dynamically triangulated membranes # +# # +# This program was originally created during the summer of 2023 # +# by Michael Wassermair during an internship in the Saric Group (ISTA). # +# It is based on TRIMEM (Siggel et al.), which was originally intended # +# to perform Hybrid Monte Carlo (HMC) energy minimization of the Helfrich # +# Hamiltonian using a vertex-averaged triangulated mesh discretisation. # +# By connecting the latter with LAMMPS, we expose the mesh vertices # +# (pseudo-particles). This allows us to perform simulations of a # +# triangulated membrane under different scenarios, detailed below. # +# # +# The program depends on a modified version of trimem and LAMMPS that uses # +# specific packages and the additional pair_styles nonreciprocal # +# and nonreciprocal/omp (see SETUP_GUIDE.txt and HowTo_TriLMP.md for details) # +# # +# ORIGINAL PROGRAM STRUCTURE # +# - Internal classes used by TriLmp # +# - TriLmp Object # +# # +# --- Default Parameters -> description of all parameters # +# --- Initialization of Internal classes using parameters # +# --- Init. of TRIMEM EnergyManager used for gradient/energy # +# of helfrich hamiltonian # +# # +# --- LAMMPS initialisation # +# ---+++ Creating instances of lmp # +# ---+++ Setting up Basic system # +# ---+++ Calling Lammps functions to set thermostat and interactions # +# # +# --- FLIPPING Functions # +# --- HMC/MD Functions + Wrapper Functions used on TRIMEM side # +# --- RUN Functions -> simulation utility to be used in script # +# --- CALLBACK and OUTPUT # +# --- Some Utility Functions # +# --- Minimize Function -> GD for preconditionining states for HMC # +# --- Pickle + Checkpoint Utility # +# --- LAMMPS scrips used for setup # +# # +# The code has been restructured and rewritten by Maitane Munoz Basagoiti # +# after its initial implementation. The TriLMP class has been reduced to its # +# minimum with the goal of having a more organic coupling to LAMMPS. The # +# main motivation of this rewriting was to improve code readability, make # +# debugging easier and simplify the process of adding features to the # +# simulations. # +# # +# The code is stored in a GitHub repository. It is therefore subjected to # +# version control. Should you be interested in checking older versions, # +# please refer to that. # +# # +# CURRENT TRILMP FUNCTIONALITIES # +# 1. Triangulated vesicle in solution # +# 1.1. Tube pulling experiment # +# 2. Triangulated vesicle in the presence of # +# 2.1. Nanoparticles/symbionts # +# 2.2. Elastic membrane (S-layer) # +# 2.3. Rigid bodies/symbionts # +# 3. Extended simulation functionalities # +# 3.1. GCMC Simulations # +# 3.2. Chemical reactions # +# # +# The code is currently mantained by the following members of the Saric group # +# (Please write your name + email in the lines below if it applies) # +# - Maitane Munoz Basagoiti (MMB) - maitane.munoz-basagoiti@ista.ac.at # +# - name + email # +# # +# Implementation codes of chemical reactions without topology information: # +# - Felix Wodaczek (FW) - felix.wodaczek@ista.ac.at # +# # +# ADDITIONAL NOTES # +# To perform HMC simulation that accepts all configurations: # +# - thermal_velocities=False, pure_MD=True # +# To perform HMC simulation as in Trimem: # +# - thermal_velocities=True, pure_MD=False) # +# # +# NOTE - ABOUT ADDING NEW ATTRIBUTES TO THE CONSTRUCTOR OF TRILMP # +# - If you want to extend the functionalities of the TriLMP class by adding # +# new attributes to the constructor, please make sure you also include them # +# in the __reduce__ method so that the pickling of the object can be done # +# can be done correctly. The order in which arguments are passed to the # +# __reduce__ method seems to matter. # +################################################################################ + +################################################################################ +# IMPORTS # +################################################################################ + +import numpy as np +import trimem.mc.trilmp_h5 +import trimesh, re, textwrap, warnings, psutil, os, sys, time, pickle, pathlib, json + +from copy import copy +from ctypes import * +from .. import core as m +from trimem.core import TriMesh +from trimem.mc.mesh import Mesh +from collections import Counter +from scipy.optimize import minimize +from trimem.mc.output import make_output +from typing import Union as pyUnion # to avoid confusion with ctypes.Union +from datetime import datetime, timedelta +from lammps import lammps, PyLammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS + +_sp = u'\U0001f604' +_nl = '\n'+_sp + +# functions used to write blocks of text +def block(s): + return _nl.join(s.split('\n')) + +def dedent(s): + ls = s.split('\n') + if ls[-1]=='': + ls.pop() + c = None + for i,l in enumerate(ls): + if l and l[0]==_sp: + assert(i!=0) + if c==None: + c_g=re.match(r"\s*", ls[i-1]) + assert c_g is not None + c = c_g.group() + ls[i]=c+ls[i][1:] + else: + c=None + return textwrap.dedent('\n'.join(ls)) + +################################################################################ +# INTERNAL CLASSES TO BE USED BY TriLmP # +################################################################################ + +class Timer(): + """ + + Storage for timer state to reinitialize PerformanceEnergyEvaluator after Reset + + """ + def __init__(self,ptime,ts,ta,tan,ts_default,stime): + self.performance_start=ptime + self.performance_timestamps=ts + self.timearray=ta + self.timearray_new=tan + self.timestamps=ts_default + self.start=stime + +class InitialState(): + def __init__(self,area,volume,curvature,bending,tethering): + """ + + Storage for reference properties to reinitialize Estore after Reset. In case of reinstating Surface + Repulsion in TRIMEM a repulsion property would have to be added again + + """ + self.area=area + self.volume=volume + self.curvature=curvature + self.bending=bending + self.tethering=tethering + +class Beads(): + def __init__(self,n_beads, n_bead_types,bead_pos, bead_v, bead_sizes,bead_types): + """ + + Storage for external bead parameters + Args: + n_beads : number of external beads in the system + n_bead_types : number of different types of beads used + bead_pos : (n_beads,3) array of bead positions + bead_v : (n_beads, 3) array of bead velocities + bead_sizes : (n_bead_types,1) tuple containing the sizes of the beads, e.g. (size_bead1) or (size_bead1,size_bead2) + bead_types : (n_beads,1) tuple or array (must use 1 index) of the different types of the beads. + Bead types are strictly >=2, e.g. 3 beads and 2 bead_types (2,3,3) + args: ignored + + Keyword Args: + kwargs: ignored + + """ + self.n_beads=n_beads + self.n_bead_types=n_bead_types + self.positions=bead_pos + self.velocities = bead_v + self.types=bead_types + self.bead_sizes=bead_sizes + +class OutputParams(): + """ + + Containter for parameters related to the output option + + """ + def __init__(self, + info, + thin, + out_every, + input_set, # hast to be stl file or if None uses mesh + output_prefix, + restart_prefix, + checkpoint_every, + output_format, + output_flag, + output_counter, + performance_increment, + energy_increment + ): + self.info=info + self.thin=thin + self.out_every=out_every + self.input_set=input_set + self.output_prefix=output_prefix + self.restart_prefix=restart_prefix + self.checkpoint_every = checkpoint_every + self.output_format = output_format + self.output_flag = output_flag + self.output_counter=output_counter + self.performance_increment=performance_increment + self.energy_increment=energy_increment + +class AlgoParams(): + """ + + Containter for parameters related to the algorithms used -> See DEFAULT PARAMETERS section for description + + """ + def __init__(self, + num_steps, + reinitialize_every, + init_step, + step_size, + traj_steps, + momentum_variance, + flip_ratio, + flip_type, + initial_temperature, + cooling_factor, + start_cooling, + maxiter, + refresh, + thermal_velocities, + pure_MD, + switch_mode, + box + ): + + self.num_steps=num_steps + self.reinitialize_every=reinitialize_every + self.init_step=init_step + self.step_size=step_size + self.traj_steps=traj_steps + self.momentum_variance=momentum_variance + self.flip_ratio=flip_ratio + self.flip_type=flip_type + self.initial_temperature=initial_temperature + self.cooling_factor=cooling_factor + self.start_cooling=start_cooling + self.maxiter=maxiter + self.refresh=refresh + self.thermal_velocities=thermal_velocities + self.pure_MD=pure_MD + self.switch_mode=switch_mode + self.box=box + +################################################################################ +# MAIN TRILMP CLASS OBJECT # +################################################################################ + +class TriLmp(): + + def __init__(self, + + # INITIALIZATION + initialize=True, # determines if mesh is used as new reference in estore + debug_mode=True, # determines how much of the LAMMPS output will be printed + num_particle_types=1, # how many particle types will there be in the system + mass_particle_type=[1], # the mass of the particle per type + group_particle_type=['vertices'], # insert the name of each group + + # TRIANGULATED MEMBRANE MESH + mesh_points=None, # positions of membrane vertices + mesh_faces=None, # faces defining mesh + mesh_velocity=None, # initial velocities + vertices_at_edge=None, # vertices at the edge of a flat membrane + + # TRIANGULATED MEMBRANE BONDS + bond_type='Edge', # 'Edge' or 'Area + bond_r=2, # steepness of potential walls (from Trimem) + lc0=None, # upper onset ('Edge') default will be set below + lc1=None, # lower onset ('Edge') + a0=None, # reference face area ('Area') + + # TRIANGULATED MEMBRANE MECHANICAL PROPERTIES + n_search="cell_list", # neighbour list types ('cell and verlet') -> NOT USED + rlist=0.1, # neighbour list cutoff -> NOT USED + exclusion_level=2, # neighbourhood exclusion setting -> NOT IMPLEMENTED + rep_lc1=None, # lower onset for surface repusion (default set below) + rep_r= 2, # steepness for repulsion potential + delta= 0.0, # "timestep" parameter continuation for hamiltonian + lam= 1.0, # cross-over parameter continuation for hamiltonian (see trimem -> NOT FUNCTIONAL) + kappa_b = 20.0, # bending modulus + kappa_a = 1.0e6, # area penalty + kappa_v = 1.0e6, # volume penalty + kappa_c = 1.0e6, # curvature (area-difference) penalty + kappa_t = 1.0e5, # tethering + kappa_r = 1.0e3, # surface repulsion + area_frac = 1.0, # target area + volume_frac = 1.0, # target volume + curvature_frac = 1.0, # target curvature + print_bending_energy=True, # might increase simulation run - think of putting it as false + # PROGRAM PARAMETERS + num_steps=10, # number of overall simulation steps (for trilmp.run() but overitten by trilmp.run(N)) + reinitialize_every=10000, # NOT USED - TODO + init_step='{}', # NOT USED - TODO + step_size=7e-5, # MD time step + traj_steps=100, # MD trajectory length + momentum_variance=1.0, # mass of membrane vertices + flip_ratio=0.1, # fraction of flips intended to flip + flip_type='parallel', # 'serial' or 'parallel' + initial_temperature=1.0, # temperature of system + cooling_factor=1.0e-4, # cooling factor for simulated anneadling -> NOT IMPLEMENTED + start_cooling=0, # sim step at which cooling starts -> NOT IMPLEMENTED + maxiter=10, # parameter used for minimize function (maximum gradient steps) + refresh=1, # refresh rate of neighbour list -> NOT USED TODO + thermal_velocities=False, # thermal reset of velocities at the begin of each MD step + pure_MD=True, # if true, accept every MD trajectory + switch_mode='random', # 'random' or 'alternating': sequence of MD, MC stages + box=(-100,100,-100,100,-100,100), # simulation box + periodic=False, # periodic boundary conditions + equilibrated=False, # equilibration state of membrane + equilibration_rounds=-1, # number of equilibration rounds + + # OUTPUT FILE PARAMETERS + info=10, # output hmc and flip info to shell every nth step + thin=10, # output trajectory every nth program (MD + HC) step + out_every= 0, # output minimize state every nth step (only for gradient minimization) + input_set='inp.stl', # hast to be stl file or if True uses mesh -> NOT USED + output_prefix='inp', # name of simulation files + restart_prefix='inp', # name for checkpoint files + checkpoint_every= 1, # checkpoint every nth step + output_format='xyz', # output format for trajectory -> NOT YET (STATISFYINGLY) IMPLEMENTED + output_flag='A', # initial flag for output (alternating A/B) + output_counter=0, # used to initialize (outputted) trajectory number in writer classes + performance_increment=10, # print performance stats every nth step to output_prefix_performance.dat + energy_increment=10, # print total energy to energy.dat + + # REFERENCE STATE DATA placeholders to be filled by reference state parameters (used to reinitialize estore) + area=1.0, # reference area + volume=1.0, # reference volume + curvature=1.0, # reference curvature + bending=1.0, # reference bending + tethering=1.0, # reference tethering + #repulsion=1.0, # would be used if surface repulsion was handeld by TRIMEM + + # TIMING UTILITY (used to time performance stats) + ptime=time.time(), + ptimestamp=[], + dtimestamp=[], + timearray=np.zeros(2), + timearray_new=np.zeros(2), + stime=datetime.now(), + + # COUNTERS + move_count=0, # move counts (to initialize with) + flip_count=0, # flip counts (to initialize with) -> use this setting to set a start step (move+flip) + + # BEADS/NANOPARTICLES + # (must be initialized in init because affects input file) + n_beads=0, # number of nanoparticles + n_bead_types=0, # number of nanoparticle types + bead_pos=[], # positioning of the beads + bead_v =None, + bead_sizes=0.0, # bead sizes + bead_types=[2], # bead types + n_bond_types = 1, + + # EXTENSIONS MMB: ELASTIC MEMBRANE/S-LAYER + # (must be initialized in init because affects input file) + slayer = False, # set true if simulation also contains elastic membrane + slayer_points=[], # positions elastic membrane/S-layer vertices + slayer_bonds = [], # bonds in elastic membrane/S-layer + slayer_dihedrals = [], # dihedrals in elastic membrane/S-layer + slayer_kbond=1, # bond harmonic stiffness + slayer_kdihedral=1, # dihedral harmonic stiffness + slayer_rlbond=2**(1.0/6.0), # rest length of the bonds + + # EXTENSIONS MMB: RIGID SYMBIONT + # (must be initialized in init because affects input file) + fix_rigid_symbiont=False, # whether or not there will be a rigid symbiont + fix_rigid_symbiont_coordinates=None, # coordinates that define the rigid symbiont + fix_rigid_symbiont_interaction=None, # interactions of the rigid symbiont + fix_rigid_symbiont_params=None, # parameters for the membrane-rigid symbiont interaction + + # EXTENSIONS MMB: MIXED/HETEROGENEOUS MEMBRANES + # (must be initialized in init because affects input file) + heterogeneous_membrane=False, + heterogeneous_membrane_id = None, + + # TEST MODE FOR OPTIMIZATIONS + test_mode = True, + + ): + + + ######################################################################## + # SOME MINOR PREREQUESITES # + ######################################################################## + + # initialization of (some) object attributes + self.initialize = initialize + self.debug_mode = debug_mode + self.num_particle_types = num_particle_types + self.mass_particle_type = mass_particle_type + self.group_particle_type = group_particle_type + self.test_mode = test_mode + self.equilibrated = equilibrated + self.equilibration_rounds = equilibration_rounds + self.print_bending_energy = print_bending_energy + self.periodic = periodic + self.traj_steps = traj_steps + self.n_bond_types = n_bond_types + self.MDsteps = 0.0 + self.acceptance_rate = 0.0 + + # used for (TRIMEM) minimization + self.flatten = True + if self.flatten: + self._ravel = lambda x: np.ravel(x) + else: + self._ravel = lambda x: x + + # different bond types used for tether potential in TRIMEM + self.bond_enums = { + "Edge": m.BondType.Edge, + "Area": m.BondType.Area + } + + ######################################################################## + # MESH INITIALIZATION # + # Triangulated mesh used in simulations must be a TriMEM 'Mesh' object # + ######################################################################## + + self.mesh_points = mesh_points + self.mesh_faces = mesh_faces + self.mesh_velocity=mesh_velocity + self.vertices_at_edge=np.array(vertices_at_edge) + + # [from TriMem doc] class trimem.mc.mesh.Mesh(points=None, cells=None) + self.mesh = Mesh(points=self.mesh_points, cells=self.mesh_faces) + + if pure_MD: + self.mesh_temp=0 + else: + self.mesh_temp = Mesh(points=self.mesh_points, cells=self.mesh_faces) + + # extract number of membrane vertices in simulation + self.n_vertices=self.mesh.x.shape[0] + # extract the number of membrane faces in simulation + self.n_faces = self.mesh.f.shape[0] + + ######################################################################## + # MESH BONDS/TETHERS # + ######################################################################## + + # initialize bond class + #[BondParams = class in the trimem.core module] + #[BondType = class in the trimem.core module] + self.bparams = m.BondParams() + if issubclass(type(bond_type), str): + self.bparams.type = self.bond_enums[bond_type] + else: + self.bparams.type=bond_type + + # introduce steepness for bond potentials + self.bparams.r = bond_r + + # MMB hardcoded scaling of the edges + a, l = m.avg_tri_props(self.mesh.trimesh) + self.bparams.lc0 = np.sqrt(3) # MMB: HARDCODED AS IN THE IN-HOUSE MC CODE + self.bparams.lc1 = 1.0 # MMB: HARDCODED AS IN THE IN-HOUSE MC CODE + self.bparams.a0 = a + + ######################################################################## + # INITIALIZATION OF SUPERFACE REPULSION FOR TRIMEM # + # The code below is not used at the moment because TriLMP deals with # + # surface repulsion using a LAMMPS table. # + ######################################################################## + + # [from SurfaceRepulsionParams class in trimem.core] + self.rparams = m.SurfaceRepulsionParams() + + # neighbour lists of TRIMEM are not used but kept here in case needed + self.rparams.n_search = n_search + self.rparams.rlist = rlist + + #currently default 2 is fixed, not yet implemented to change TODO + self.rparams.exclusion_level = exclusion_level + + if rep_lc1==None: + #by default set to average distance used for scaling tether potential + self.rparams.lc1 = 1.0 # MMB: HARDCODED AS IN THE IN-HOUSE MC CODE + else: + self.rparams.lc1 = rep_lc1 + + # surface repulsion steepness + self.rparams.r = rep_r + + ######################################################################## + # PARAMETER CONTINUATION: translate energy params (see TRIMEM) # + ######################################################################## + + self.cp = m.ContinuationParams() + self.cp.delta = delta + self.cp.lam = lam + + ######################################################################## + # ENERGY PARAMETERS # + # CAVEAT!! If one wants to change parameters between # + # two trilmp.run() commands in a simulation script # + # one has to alter trilmp.estore.eparams.(PARAMETER OF CHOICE). # + # These parameters will also be used to reinitialize LAMMPS, i.e # + # in pickling for the checkpoints # + ######################################################################## + + self.eparams = m.EnergyParams() + self.eparams.kappa_b = kappa_b + self.eparams.kappa_a = kappa_a + self.eparams.kappa_v = kappa_v + self.eparams.kappa_c = kappa_c + self.eparams.kappa_t = kappa_t + self.eparams.kappa_r = kappa_r + self.eparams.area_frac = area_frac + self.eparams.volume_frac = volume_frac + self.eparams.curvature_frac = curvature_frac + self.eparams.bond_params = self.bparams + self.eparams.repulse_params = self.rparams + self.eparams.continuation_params = self.cp + + ######################################################################## + # ALGORITHMIC PARAMETERS # + ######################################################################## + + self.algo_params=AlgoParams(num_steps,reinitialize_every,init_step,step_size,traj_steps, + momentum_variance,flip_ratio,flip_type,initial_temperature, + cooling_factor,start_cooling,maxiter,refresh,thermal_velocities,pure_MD,switch_mode,box) + + ######################################################################## + # OUTPUT PARAMETERS # + ######################################################################## + + self.output_params=OutputParams(info, + thin, + out_every, + input_set, + output_prefix, + restart_prefix, + checkpoint_every, + output_format, + output_flag, + output_counter, + performance_increment, + energy_increment) + + ######################################################################## + # ENERGY MANAGE INITIALIZATION WITH TRIMEM # + # From the TriMEM documentation: # + # - The 'trimem.core.EnergyManager' manages a particular parametri- # + # zation of the Helfrich functional with additional penalties and # + # tether-regularization. # + ######################################################################## + + if self.initialize: + # setup energy manager with initial mesh [class trimem.core.EnergyManager] + self.estore = m.EnergyManagerNSR(self.mesh.trimesh, self.eparams) + + #save initial states property + self.initial_state=InitialState(self.estore.initial_props.area, + self.estore.initial_props.volume, + self.estore.initial_props.curvature, + self.estore.initial_props.bending, + self.estore.initial_props.tethering) + #self.estore.initial_props.repulsion) + + self.initialize=False + + else: + # reinitialize using saved initial state properties (for reference potential V, A, dA) + # the 'area', 'volume', 'curvature', 'bending' and 'thetering' properties must have been + # saved by the pickle checkpoint; this allows you to restart the simulation with the same + # specific properties + self.initial_state = InitialState(area, + volume, + curvature, + bending, + tethering + ) + self.init_props = m.VertexPropertiesNSR() + self.init_props.area = self.initial_state.area + self.init_props.volume = self.initial_state.volume + self.init_props.curvature = self.initial_state.curvature + self.init_props.bending = self.initial_state.bending + self.init_props.tethering = self.initial_state.tethering + + #print(f"PASSING AREA: {area} INITIAL STATE AREA: {self.initial_state.area} INITIAL PROPS AREA: {self.initial_props.area}") + #print(f"PASSING VOLUME: {volume} INITIAL STATE VOLUME: {self.initial_state.volume} INITIAL PROPS VOLUME: {self.initial_props.volume}") + #print(f"PASSING CURVATURE: {curvature} INITIAL STATE CURVATURE: {self.initial_state.curvature} INITIAL PROPS CURVATURE: {self.initial_props.curvature}") + #print(f"PASSING BENDING: {bending} INITIAL STATE BENDING: {self.initial_state.bending} INITIAL PROPS BENDING: {self.initial_props.bending}") + #print(f"PASSING TETHERING: {tethering} INITIAL STATE BENDING: {self.initial_state.tethering} INITIAL PROPS TETHERING: {self.initial_props.tethering}") + + #recreate energy manager + self.estore = m.EnergyManagerNSR(self.mesh.trimesh, self.eparams, self.init_props) + + # save general lengthscale, i.e. membrane bead "size" defined by tether repulsion onset + self.l0 = 1.0 # MMB HARDCODED: LENGTH SCALE OF SYSTEM IS ALWAYS SIGMA = 1 + + ######################################################################## + # BEADS/NANOPARTICLES # + ######################################################################## + + if len(bead_pos)>0: + n_beads = len(bead_pos) + + self.beads=Beads(n_beads, + n_bead_types, + bead_pos, + bead_v, + bead_sizes, + bead_types) + + ######################################################################## + # EXTENSION: TETHERS # + ######################################################################## + + bond_text=""" + special_bonds lj/coul 0.0 0.0 0.0 + bond_style zero nocoeff + bond_coeff * * 0.0 """ + + n_tethers=0 + add_tether=False + + ######################################################################## + # EXTENSION: ELASTIC MEMBRANE/SLAYER # + ######################################################################## + + self.n_slayer = 0 + self.slayer = slayer + self.slayer_points = slayer_points + self.slayer_bonds = slayer_bonds + self.slayer_dihedrals = slayer_dihedrals + self.slayer_kbond = slayer_kbond + self.slayer_rlbond = slayer_rlbond + self.slayer_kdihedral = slayer_kdihedral + self.n_slayer_dihedrals = 0 + self.n_slayer_bonds = 0 + self.slayer_flag = 0 + + if self.slayer: + self.n_slayer = len(self.slayer_points) + self.n_slayer_dihedrals = len(self.slayer_dihedrals) + self.n_slayer_bonds = len(self.slayer_bonds) + self.slayer_flag = 1 + n_bond_types+=1 + bond_text=f""" + special_bonds lj/coul 0.0 0.0 0.0 + bond_style hybrid zero nocoeff harmonic + bond_coeff 1 zero 0.0 + bond_coeff 2 harmonic {self.slayer_kbond} {self.slayer_rlbond} + dihedral_style harmonic + dihedral_coeff 1 {self.slayer_kdihedral} 1 1 + """ + + ######################################################################## + # EXTENSION: RIGID SYMBIONT # + ######################################################################## + + self.fix_rigid_symbiont = fix_rigid_symbiont + self.fix_rigid_symbiont_coordinates = fix_rigid_symbiont_coordinates + self.fix_rigid_symbiont_nparticles = 0 + self.fix_rigid_symbiont_flag = 0 + + if self.fix_rigid_symbiont: + self.fix_rigid_symbiont_nparticles = len(self.fix_rigid_symbiont_coordinates) + self.fix_rigid_symbiont_interaction = fix_rigid_symbiont_interaction + self.fix_rigid_symbiont_params = fix_rigid_symbiont_params + self.fix_rigid_symbiont_flag = 1 + + if len(self.fix_rigid_symbiont_params)<1: + print("ERROR: Not enough parameters for fix rigid symbiont") + sys.exit(1) + + ######################################################################## + # LAMMPS SETUP AND COMMANDS REQUIRED DURING INIT # + # Please do not remove the "atom_modify sort 0 0.0" from the # + # LAMMPS input file. This is required for TriMEM # + ######################################################################## + + ######################################################################## + # create internal lammps instance # + # MMB note: the '-screen', 'none' suppresses # + # LAMMPS output (e.g., repeated bond information) # + # It can be activated by setting debug_mode = False # + # By default, debug_mode = True # + # The printing of other Trimem information is unaffected. # + # If you are interested in keeping track of # + # specific quantities to keep an eye on them, you # + # will have to print them explicitly. # + # Keep also in mind that since the above option removes all # + # output, you may have trouble debugging simulations. # + # For that reason, it may be better to remove the commands # + # while you are developping, and turn it on afterwards # + # and turn it off afterwards. # + # '-log', 'none' suppresses output to log file # + ######################################################################## + cmdargs=['-sf','omp'] + + if not self.debug_mode: + cmdargs.append('-screen') + cmdargs.append('none') + cmdargs.append('-log') + cmdargs.append('none') + + # create LAMMPS object and python wrapper (not needed?) + self.lmp = lammps(cmdargs=cmdargs) + self.L = PyLammps(ptr=self.lmp,verbose=False) + total_particle_types = num_particle_types + + # define atom_style + atom_style_text = "hybrid bond charge" + bond_dihedral_text = f"bond/types {n_bond_types}" + # modifications to atom_style if s-layer/elastic membrane exists + if self.slayer: + atom_style_text = "full" # molecular (we need dihedrals) + charge + bond_dihedral_text+=" dihedral/types 1" + bond_dihedral_text+=" extra/dihedral/per/atom 14" + + # pass boundary conditions - periodic bc are useless (triangulated membrane does not do well across boundary) + boundary_string = self.parse_boundary(periodic) + + # basic system initialization + basic_system = dedent(f"""\ + units lj + dimension 3 + package omp 0 + boundary {boundary_string} + + atom_style {atom_style_text} + atom_modify sort 0 0.0 + + region box block {self.algo_params.box[0]} {self.algo_params.box[1]} {self.algo_params.box[2]} {self.algo_params.box[3]} {self.algo_params.box[4]} {self.algo_params.box[5]} + create_box {total_particle_types} box {bond_dihedral_text} extra/bond/per/atom 100 extra/special/per/atom 100 + + run_style verlet + + # TriMEM computation of the forces + fix ext all external pf/callback 1 1 + + timestep {self.algo_params.step_size} + + {block(bond_text)} + + dielectric 1.0 + compute th_ke all ke + compute th_pe all pe pair bond + + thermo {self.algo_params.traj_steps} + thermo_style custom c_th_pe c_th_ke + thermo_modify norm no + + #info styles compute out log + echo screen + + """) + + # introduce preamble/basic system description in lammps + self.lmp.commands_string(basic_system) + + # LAMMPS ............................................................... + # INPUT FILE DEFINITION + # LAMMPS ............................................................... + + # extract bond topology from Trimesh object (Python library) + self.edges = trimesh.Trimesh(vertices=self.mesh.x, faces=self.mesh.f).edges_unique + self.edges = np.unique(self.edges,axis=0) + self.n_edges = self.edges.shape[0] + + # create (re)initialization file + with open('sim_setup.in', 'w') as f: + + f.write('\n\n') + f.write(f'{self.mesh.x.shape[0]+self.beads.n_beads+self.n_slayer+self.fix_rigid_symbiont_nparticles} atoms\n') + f.write(f'{num_particle_types} atom types\n') + f.write(f'{self.edges.shape[0]+n_tethers+self.n_slayer_bonds} bonds\n') + f.write(f'{n_bond_types} bond types\n\n') + + # include dihedrals for s-layer + if self.slayer: + f.write(f'{self.n_slayer_dihedrals} dihedrals\n') + f.write(f'1 dihedral types\n\n') + + # particle masses + f.write('Masses\n\n') + for part_types in range(num_particle_types): + f.write(f'{part_types+1} {self.mass_particle_type[part_types]}\n') + f.write('\n') + + # [COORDINATES] STANDARD SIMULATION SET-UP: only membrane and potentially nanoparticles + if (not self.slayer) and (not self.fix_rigid_symbiont) and (not heterogeneous_membrane): + f.write(f'Atoms # hybrid\n\n') + for i in range(self.n_vertices): + f.write(f'{i + 1} 1 {self.mesh.x[i, 0]} {self.mesh.x[i, 1]} {self.mesh.x[i, 2]} 1 1.0 \n') + + # NOTE: Beads do not belong to the 'vertices' molecule and they don't have charge + if self.beads.n_beads: + if self.beads.n_bead_types>1: + for i in range(self.beads.n_beads): + f.write(f'{self.n_vertices+1+i} {self.beads.types[i]} {self.beads.positions[i,0]} {self.beads.positions[i,1]} {self.beads.positions[i,2]} 0 0\n') + else: + for i in range(self.beads.n_beads): + f.write(f'{self.n_vertices+1+i} 2 {self.beads.positions[i,0]} {self.beads.positions[i,1]} {self.beads.positions[i,2]} 0 0\n') + + # [COORDINATES] EXTENSION: SIMULATION WITH AN SLAYER + elif self.slayer: + f.write(f'Atoms # full\n\n') + # membrane vertices (type 1) + for i in range(self.n_vertices): + f.write(f'{i + 1} 0 1 1.0 {self.mesh.x[i, 0]} {self.mesh.x[i, 1]} {self.mesh.x[i, 2]} \n') + # slayer vertices (type 2) + for i in range(self.n_slayer): + f.write(f'{self.n_vertices+i+1} 0 2 1.0 {self.slayer_points[i, 0]} {self.slayer_points[i, 1]} {self.slayer_points[i, 2]}\n') + + # [COORDINATES] EXTENSION: SIMULATION WITH RIGID SYMBIONTS + elif self.fix_rigid_symbiont: + + f.write(f'Atoms # hybrid\n\n') + # membrane particles are type 1 + for i in range(self.n_vertices): + f.write(f'{i + 1} 1 {self.mesh.x[i, 0]} {self.mesh.x[i, 1]} {self.mesh.x[i, 2]} 1 1.0 \n') + # symbiont/nanoparticles particles are type 2 + for i in range(self.fix_rigid_symbiont_nparticles): + f.write(f'{self.n_vertices + i + 1} 2 {self.fix_rigid_symbiont_coordinates[i, 0]} {self.fix_rigid_symbiont_coordinates[i, 1]} {self.fix_rigid_symbiont_coordinates[i, 2]} 1 1.0 \n') + + # [COORDINATES] EXTENSION: SIMULATION WITH HETEROGENEOUS (2 TYPE) MEMBRANE + elif heterogeneous_membrane: + f.write(f'Atoms # hybrid\n\n') + for i in range(self.n_vertices): + if i in heterogeneous_membrane_id: + f.write(f'{i + 1} 2 {self.mesh.x[i, 0]} {self.mesh.x[i, 1]} {self.mesh.x[i, 2]} 1 1.0 \n') + else: + f.write(f'{i + 1} 1 {self.mesh.x[i, 0]} {self.mesh.x[i, 1]} {self.mesh.x[i, 2]} 1 1.0 \n') + + if self.beads.n_beads: + if self.beads.n_bead_types>1: + for i in range(self.beads.n_beads): + f.write(f'{self.n_vertices+1+i} {self.beads.types[i]} {self.beads.positions[i,0]} {self.beads.positions[i,1]} {self.beads.positions[i,2]} 0 1.0\n') + else: + for i in range(self.beads.n_beads): + f.write(f'{self.n_vertices+1+i} 3 {self.beads.positions[i,0]} {self.beads.positions[i,1]} {self.beads.positions[i,2]} 0 1.0\n') + + # [VELOCITIES] + f.write(f'Velocities \n\n') + # membrane particles are type 1 + for i in range(self.n_vertices): + f.write(f'{i + 1} 0.0 0.0 0.0 \n') + + # bead velocities + if self.beads.n_beads: + if np.any(self.beads.velocities): + for i in range(self.beads.n_beads): + f.write(f'{self.n_vertices+1+i} {self.beads.velocities[i, 0]} {self.beads.velocities[i, 1]} {self.beads.velocities[i, 2]}\n') + else: + for i in range(self.beads.n_beads): + f.write(f'{self.n_vertices+1+i} {0} {0} {0}\n') + # [BONDS] + if self.slayer == False: + f.write(f'Bonds # zero special\n\n') + else: + f.write(f'Bonds # hybrid\n\n') + + # [BONDS] first type of bond -- for the fluid membrane + for i in range(self.edges.shape[0]): + f.write(f'{i + 1} 1 {self.edges[i, 0] + 1} {self.edges[i, 1] + 1}\n') + # [BONDS] second type of bond -- for the slayer + for i in range(self.n_slayer_bonds): + f.write(f'{self.edges.shape[0] + i + 1} 2 {self.slayer_bonds[i, 0] + self.n_vertices} {self.slayer_bonds[i, 1] + self.n_vertices}\n') + + if add_tether: + for i in range(n_tethers): + d_temp=10^6 + h=0 + for j in range(self.n_vertices): + d_temp2=np.sum((self.mesh.x[j,:]-self.beads.positions[0,:])**2) + if d_temp>d_temp2: + d_temp=d_temp2 + h=j + + f.write(f'{self.edges.shape[0]+1+i} 2 {h+1} {self.n_vertices+1+i}\n') + + # [DIHEDRALS] Only applicable to S-LAYER/elastic membrane + if self.slayer: + f.write(f'Dihedrals # harmonic\n\n') + for i in range(self.n_slayer_dihedrals): + f.write(f'{i + 1} 1 {self.slayer_dihedrals[i, 0] +self.n_vertices} {self.slayer_dihedrals[i, 1] +self.n_vertices} {self.slayer_dihedrals[i, 2] +self.n_vertices} {self.slayer_dihedrals[i, 3] +self.n_vertices}\n') + + # pass all the initial configuration data to LAMMPS to read + self.lmp.command('read_data sim_setup.in add merge') + + # LAMMPS ............................................................... + # TABLE FOR SURFACE REPULSION + # Create python file implementing the repulsive part of the tether potential + # as surface repulsion readable by the lammps pair_style + # python uses the pair_style defined above to create a lookup + # table used as actual pair_style in the vertex-vertex interaction in Lammps + # is subject to 1-2, 1-3 or 1-4 neighbourhood exclusion of special bonds + # used to model the mesh topology + # LAMMPS ............................................................... + + with open('trilmp_srp_pot.py','w') as f: + + f.write(dedent(f"""\ + import numpy as np + + class LAMMPSPairPotential(object): + def __init__(self): + self.pmap=dict() + self.units='lj' + def map_coeff(self,name,ltype): + self.pmap[ltype]=name + def check_units(self,units): + if (units != self.units): + raise Exception("Conflicting units: %s vs. %s" % (self.units,units)) + + class SRPTrimem(LAMMPSPairPotential): + def __init__(self): + super(SRPTrimem,self).__init__() + # set coeffs: kappa_r, cutoff, r (power) + # 4*eps*sig**12, 4*eps*sig**6 + self.units = 'lj' + self.coeff = {{'C' : {{'C' : ({self.eparams.repulse_params.lc1},{self.eparams.kappa_r},{self.eparams.repulse_params.r}) }} }} + + def compute_energy(self, rsq, itype, jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + + srp1 = coeff[0] + srp2 = coeff[1] + srp3 = coeff[2] + r = np.sqrt(rsq) + rl=r-srp1 + + e=0.0 + e+=np.exp(r/rl) + e/=r**srp3 + e*=srp2 + + return e + + def compute_force(self, rsq, itype, jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + srp1 = coeff[0] + srp2 = coeff[1] + srp3 = coeff[2] + + r = np.sqrt(rsq) + f=0.0 + + rp = r ** (srp3 + 1) + rl=r-srp1 + f=srp1/(rl*rl)+srp3/r + f/=rp + f*=np.exp(r/rl) + f*=srp2 + + return f + """)) + + # [INTERACTION POTENTIAL] - SINGLE PARTICLE IN MEMBRANE + if not heterogeneous_membrane: + # write down the table for surface repulsion + self.lmp.commands_string(dedent(f"""\ + pair_style python {self.eparams.repulse_params.lc1} + pair_coeff * * trilmp_srp_pot.SRPTrimem {'C '*self.num_particle_types} + shell rm -f trimem_srp.table + pair_write 1 1 2000 rsq 0.000001 {self.eparams.repulse_params.lc1} trimem_srp.table trimem_srp 1.0 1.0 + pair_style none + """)) + + # get the 'table' interaction to work + self.lmp.commands_string(dedent(f"""\ + pair_style hybrid/overlay table linear 2000 lj/cut 2.5 + pair_modify pair table special lj/coul 0.0 0.0 0.0 tail no + pair_coeff 1 1 table trimem_srp.table trimem_srp + pair_coeff * * lj/cut 0 0 0 + """)) + + # [EXTENSION] [INTERACTION POTENTIAL] - TWO PARTICLES IN MEMBRANE + if heterogeneous_membrane: + # write down the table for surface repulsion + self.lmp.commands_string(dedent(f"""\ + pair_style python {self.eparams.repulse_params.lc1} + pair_coeff * * trilmp_srp_pot.SRPTrimem {'C '*self.num_particle_types} + shell rm -f trimem_srp.table + pair_write 1 1 2000 rsq 0.000001 {self.eparams.repulse_params.lc1} trimem_srp.table trimem_srp11 1.0 1.0 + pair_write 2 2 2000 rsq 0.000001 {self.eparams.repulse_params.lc1} trimem_srp.table trimem_srp22 1.0 1.0 + pair_write 1 2 2000 rsq 0.000001 {self.eparams.repulse_params.lc1} trimem_srp.table trimem_srp12 1.0 1.0 + pair_style none + """)) + + # get the 'table' interaction to work + self.lmp.commands_string(dedent(f"""\ + pair_style hybrid/overlay table linear 2000 lj/cut 2.5 + pair_modify pair table special lj/coul 0.0 0.0 0.0 tail no + pair_coeff 1 1 table trimem_srp.table trimem_srp11 + pair_coeff 2 2 table trimem_srp.table trimem_srp22 + pair_coeff 1 2 table trimem_srp.table trimem_srp12 + pair_coeff * * lj/cut 0 0 0 + """)) + + # LAMMPS ............................................................... + # GROUPS + # LAMMPS ............................................................... + + # define particle groups + for pg in range(num_particle_types): + self.lmp.command(f'group {group_particle_type[pg]} type {pg+1}') + + # LAMMPS ............................................................... + # VELOCITIES + # LAMMPS ............................................................... + + + # velocity settings + self.atom_props = f""" + velocity {group_particle_type[0]} create {self.algo_params.initial_temperature} 1298371 mom yes dist gaussian + """ + """ + # MMB NOTE: Commenting out because we are passing velocities + # in the sim_setup file + # initialize random velocities if thermal velocities is chosen or set to 0 + if self.algo_params.thermal_velocities: + self.lmp.commands_string(self.atom_props) + else: + self.lmp.command('velocity all zero linear') + """ + + # setting or reinitializing mesh velocities (important for pickle) + if np.any(self.mesh_velocity): + velocities = self.lmp.numpy.extract_atom("v") + for i in range(self.n_vertices): + velocities[i, :]=self.mesh_velocity[i,:] + + # LAMMPS ............................................................... + # INTERACTIONS AND TRIMEM CALLBACK + # LAMMPS ............................................................... + + # set callback for helfrich gradient to be handed from TRIMEM to LAMMPS via fix external "ext" + self.lmp.set_fix_external_callback("ext", self.callback_one, self.lmp) + + # Temperature in LAMMPS set to fixed initial temperature + self.T = self.algo_params.initial_temperature + + # initialization of system energy components for HMC (irrelevant for pureMD) + v = self.lmp.numpy.extract_atom("v") + self.pe = 0.0 + self.ke = 0.5 * self.algo_params.momentum_variance*v.ravel().dot(v.ravel()) + self.he = self.estore.energy(self.mesh.trimesh)#+0.5 * v.ravel().dot(v.ravel()) + self.energy_new = 0.0 + + ######################################################################## + # BOOK-KEEPING # + ######################################################################## + + # flip stats + self.f_i = 0 + self.f_acc = 0 + self.f_num = 0 + self.f_att = 0 + + # move stats + self.m_i = 0 + self.m_acc = 0 + + self.counter = Counter(move=move_count, flip=flip_count) + self.timer = Timer(ptime, ptimestamp, timearray, timearray_new,dtimestamp,stime) + + self.cpt_writer = self.make_checkpoint_handle() + self.process = psutil.Process() + self.n = self.algo_params.num_steps // self.output_params.info if self.output_params.info!=0 else 0.0 + + self.info_step = max(self.output_params.info, 0) + self.out_step = max(self.output_params.thin, 0) + self.cpt_step = max(self.output_params.checkpoint_every, 0) + self.refresh_step = max(self.algo_params.refresh, 0) + + ######################################################################## + # TRAJECTORY WRITERS (NOT USED ATM) # + # Might be better to use LAMMPS' capabilities to dump desired system # + # properties. It can allow better handling of memory usage # + ######################################################################## + + if self.output_params.output_format=='xyz' or self.output_params.output_format=='vtu' or self.output_params.output_format=='xdmf': + self.output = lambda i : make_output(self.output_params.output_format, self.output_params.output_prefix, + self.output_params.output_counter, callback=self.update_output_counter) + if self.output_params.output_format == 'lammps_txt': + def lammps_output(i): + self.L.command(f'write_data {self.output_params.output_prefix}.s{i}.txt') + self.output = lambda i: lammps_output(i) + + if self.output_params.output_format == 'lammps_txt_folder': + def lammps_output(i): + self.L.command(f'write_data lmp_trj/{self.output_params.output_prefix}.s{i}.txt') + os.system('mkdir -p lmp_trj') + self.output=lambda i: lammps_output(i) + + if self.output_params.output_format == 'h5_custom': + self.h5writer=trimem.mc.trilmp_h5.H5TrajectoryWriter(self.output_params) + self.h5writer._init_struct(self.lmp,self.mesh,self.beads,self.estore) + self.output = lambda i: self.h5writer._write_state(self.lmp,self.mesh,i) + + ######################################################################## + # EDGE-FLIPPING (MEMBRANE FLUIDITY) # + # MW: In this section the serial or parallel flipping method is chosen # + # and functions forwarding the updated topology to LAMMPS are defined. # + # We use the flip function flip_nsr/pflip_nsr which are reliant on # + # the the use of the estore_nsr. Hence we shut off the calculation # + # of surface repusion in TRIMEM. If for some reason this functionality # + # should be needed one would have to remove all '_nsr' suffixes # + # and use the estore.eparams.repulse_params which are kept for # + # backwards portability # + ######################################################################## + + # chosing function to be used for flipping + if self.algo_params.flip_type == "none" or self.algo_params.flip_ratio == 0.0: + self._flips = lambda: 0 + elif self.algo_params.flip_type == "serial": + self._flips = lambda: m.flip_nsr(self.mesh.trimesh, self.estore, self.algo_params.flip_ratio) + elif self.algo_params.flip_type == "parallel": + self._flips = lambda: m.pflip_nsr(self.mesh.trimesh, self.estore, self.algo_params.flip_ratio) + else: + raise ValueError("Wrong flip-type: {}".format(self.algo_params.flip_type)) + + print("End of initialization (or reloading).") + ######################################################################## + # END OF INIT # + ######################################################################## + + + ############################################################################ + # *SELF FUNCTIONS*: FLIP STEP FUNCTIONS # + ############################################################################ + + # test function to perform a single flip in lammps from (i,j)-> (k,l) + def lmp_flip_single(self,i,j,k,l): + + self.lmp.command(f'group flip_off id {i} {j}') + self.lmp.command('delete_bonds flip_off bond 1 remove') + self.lmp.command('group flip_off clear') + self.lmp.command(f'create_bonds single/bond 1 {k} {l}') + + # function used for flipping + def lmp_flip(self,flip_id): + + + nf=flip_id[-1][0] + + """ + # MMB CHANGED + if np.any(self.vertices_at_edge): + # Check for elements in B + mask = np.isin(flip_id, self.vertices_at_edge) + print(mask) + # Check rows that do not contain vertex at the edge + rows_without_edge_vertices = ~mask.any(axis=1) + print(rows_without_edge_vertices) + indices = np.where(rows_without_edge_vertices)[0] + if len(indices)>0: + # Filter rows + flip_id = np.array(flip_id) + flip_id = flip_id[indices] + nf = len(flip_id) + else: + nf = 0 + """ + + if nf: + + del_com='remove' + + # 'test_mode' allows for time optimization (less neighbour lists built) + if self.test_mode: + + for i in range(nf-1): + if i == nf-1: + del_com = 'remove special' + + # --------------------------------------------------- + # ABOUT THESE COMMANDS (see LAMMPS documentation) + # - delete_bonds + # 'remove' keyword -> 'adjusts the global bond count' + # 'special' keyword -> re-computes pairwise weighting list + # weighting list treats turned-off bonds the same as turned-on + # turned-off bonds have to be removed to change the weighting list + + # REGULAR BONDS: DO NOT trigger internal list creation now (create_bonds) + self.lmp.command(f'create_bonds single/bond 1 {flip_id[i][0] + 1} {flip_id[i][1] + 1} special no') # the 'special no' here prevents the weighting list from being computed + self.lmp.command(f'group flip_off id {flip_id[i][2] + 1} {flip_id[i][3] + 1}') # you MUST create a group on which delete_bonds will adct + self.lmp.command(f'delete_bonds flip_off bond 1 remove') # you must (?) remove the bonds you are turning off + self.lmp.command('group flip_off clear') # you must clear the group or else particles will be added to it + + # LAST BOND: TRIGGER INTERNAL LIST CREATION NOW (create_bonds) + self.lmp.command(f'create_bonds single/bond 1 {flip_id[nf-1][0] + 1} {flip_id[nf-1][1] + 1} special yes') # the 'special yes' here is invoked to compute the weighting list + self.lmp.command(f'group flip_off id {flip_id[nf-1][2] + 1} {flip_id[nf-1][3] + 1}') + self.lmp.command(f'delete_bonds flip_off bond 1 remove special') # maybe the special is not needed here? + self.lmp.command('group flip_off clear') + + # original implementation - more time-consuming + else: + + for i in range(nf): + if i == nf-1: + del_com = 'remove special' + + self.lmp.command(f'create_bonds single/bond 1 {flip_id[i][0] + 1} {flip_id[i][1] + 1}') + self.lmp.command(f'group flip_off id {flip_id[i][2] + 1} {flip_id[i][3] + 1}') + self.lmp.command(f'delete_bonds flip_off bond 1 {del_com}') + self.lmp.command('group flip_off clear') + + else: + pass + + # print flip information + def flip_info(self): + """Print algorithmic information.""" + i_total = sum(self.counter.values()) + if self.output_params.info and i_total % self.output_params.info == 0: + + # MMB CHANGED -- MAKING SURE THAT NUMBER OF EDGES KNOWS ABOUT THE FLIP RATIO + n_edges = self.mesh.trimesh.n_edges()*self.algo_params.flip_ratio + ar = self.f_acc / (self.f_i * n_edges) if not self.f_i == 0 else 0.0 + self.acceptance_rate = ar + + print(f"Number of candidate edges: {n_edges}") + print(f"Accepted: {self.f_acc}") + print(f"\n-- MCFlips-Step {self.counter['flip']}") + print(f"----- flip-accept: {ar}") + print(f"----- flip-rate: {self.algo_params.flip_ratio}") + + self.f_acc = 0 + self.f_i = 0 + self.f_num = 0 + self.f_att = 0 + + # the actual flip step + def flip_step(self): + + # only do a flip step if the ratio is non-zero + if self.algo_params.flip_ratio!=0: + + if self.debug_mode: + # time the flipping + start = time.time() + + # make one step + flip_ids=self._flips() + + if self.debug_mode: + time_flips_trimem = time.time() + + self.mesh.f[:]=self.mesh.f + self.lmp_flip(flip_ids) + + if self.debug_mode: + time_flips_lammps = time.time() + + self.f_acc += flip_ids[-1][0] + self.f_num += flip_ids[-1][1] + self.f_att += flip_ids[-1][2] + self.f_i += 1 + self.counter["flip"] += 1 + + if self.debug_mode: + end = time.time() + ff = open("TriLMP_optimization.dat", "a+") + ff.writelines(f"MC {end-start} {time_flips_trimem - start} {time_flips_lammps - start} {len(flip_ids)}\n") + ff.close() + + ############################################################################ + # *SELF FUNCTIONS*: HYBRID MONTE CARLO (MC + MD) SECTION # + # MW: In this section we combine all functions that are used for # + # either HMC/pure_MD run or minimize including the wrapper # + # functions used for updating the mesh (on the TRIMEM side) # + # when evaluating the gradient # + ############################################################################ + + # MD stage of the code + def hmc_step(self): + + # in practice never used - MMB UNTOUCHED + if not self.algo_params.pure_MD: + + # setting temperature + i = sum(self.counter.values()) + Tn = np.exp(-self.algo_params.cooling_factor * (i - self.algo_params.start_cooling)) * self.algo_params.initial_temperature + self.T = max(min(Tn, self.algo_params.initial_temperature), 10e-4) + + # safe mesh for reset in case of rejection + self.mesh_temp=copy(self.mesh.x) + self.beads_temp=copy(self.beads.positions) + + #calute energy - future make a flag system to avoid double calculation if lst step was also hmc step + if self.algo_params.thermal_velocities: + self.atom_props = f"""velocity vertices create {self.T} {np.random.randint(1,9999999)} mom yes dist gaussian""" + self.lmp.commands_string(self.atom_props) + v = self.lmp.numpy.extract_atom("v") + self.ke= 0.5 * (self.masses[:,np.newaxis]*v).ravel().dot(v.ravel()) + else: + self.velocities_temp=self.lmp.numpy.extract_atom('v') + + # use ke from lammps to get kinetic energy + self.he = self.estore.energy(self.mesh.trimesh) + self.energy = self.pe + self.ke + self.he + + #run MD trajectory + #self.lmp.command(f'run {self.algo_params.traj_steps} post no') + self.L.run(self.algo_params.traj_steps) + + #set global energy in lammps + #self.lmp.fix_external_set_energy_global("ext", self.estore.energy(self.mesh.trimesh)) + + # calculate energy difference -> future: do it all in lamps via the set command above (incl. SP and bead interactions) + if not self.beads.n_beads: + self.mesh.x[:] = self.lmp.numpy.extract_atom("x") + else: + pos_alloc=self.lmp.numpy.extract_atom("x") + self.mesh.x[:] = pos_alloc[:self.n_vertices] + self.beads.positions[:] = pos_alloc[self.n_vertices:self.n_vertices+self.beads.n_beads] + + # kinetic and potential energy via LAMMPS + self.ke_new=self.lmp.numpy.extract_compute("th_ke",LMP_STYLE_GLOBAL,LMP_TYPE_SCALAR) + self.pe_new=self.lmp.numpy.extract_compute("th_pe", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR) + + # add helfrich energy via Trimem + self.energy_new = self.estore.energy(self.mesh.trimesh) + self.ke_new + self.pe_new + + dh = (self.energy_new- self.energy) / self.T + print(dh) + + # compute acceptance probability: min(1, np.exp(-de)) + a = 1.0 if dh <= 0 else np.exp(-dh) + u = np.random.uniform() + acc = u <= a + if acc: + self.m_acc += 1 + self.ke=copy(self.ke_new) + self.pe=copy(self.pe_new) + + else: + # reset positions if rejected + if not self.beads.n_beads: + self.mesh.x[:]=self.mesh_temp[:] + atoms_alloc=self.L.atoms + if self.algo_params.thermal_velocities: + for i in range(self.n_vertices): + atoms_alloc[i].position[:]=self.mesh_temp[i,:] + else: + for i in range(self.n_vertices): + atoms_alloc[i].position[:]=self.mesh_temp[i,:] + atoms_alloc[i].velocity[:]=self.velocities_temp[i,:] + else: + + self.mesh.x[:] = self.mesh_temp[:] + self.beads.positions[:] = self.beads_temp[:] + atoms_alloc = self.L.atoms + + if self.algo_params.thermal_velocities: + for i in range(self.n_vertices): + atoms_alloc[i].position[:] = self.mesh_temp[i, :] + + for i in range(self.n_vertices,self.n_vertices+self.beads.n_beads): + atoms_alloc[i].position[:] = self.beads_temp[i-self.n_vertices, :] + else: + for i in range(self.n_vertices): + atoms_alloc[i].position[:] = self.mesh_temp[i, :] + atoms_alloc[i].velocity[:] = self.velocities_temp[i,:] + + for i in range(self.n_vertices, self.n_vertices + self.beads.n_beads): + atoms_alloc[i].position[:] = self.beads_temp[i - self.n_vertices, :] + atoms_alloc[i].velocity[:] = self.velocities_temp[i, :] + + # CAVEAT using thermal_velocities=False and pure_MD=False can result in a deadlock + # UPDATE COUNTERS + self.m_i += 1 + self.counter["move"] += 1 + + # pure MD run of the code + else: + + if self.debug_mode: + # MMB timing purposes + start = time.time() + + self.lmp.command(f'run {self.algo_params.traj_steps}') + + self.m_acc += 1 + self.m_i += 1 + self.counter["move"] += 1 + + if self.debug_mode: + + # MMB timing purposes + end = time.time() + ff = open("TriLMP_optimization.dat", "a+") + ff.writelines(f"MD {end-start} {-1} {-1} {-1}\n") + ff.close() + + # print MD stage information + def hmc_info(self): + """Print algorithmic information.""" + i_total = sum(self.counter.values()) + + if self.output_params.info and i_total % self.output_params.info == 0: + ar = self.m_acc / self.m_i if not self.m_i == 0 else 0.0 + print("\n-- HMC-Step ", self.counter["move"]) + print("----- acc-rate: ", ar) + print("----- temperature:", self.T) + self.m_acc = 0 + self.m_i = 0 + + ############################################################################ + # *SELF FUNCTIONS*: RUN # # + ############################################################################ + + def halt_symbiont_simulation(self, step, check_outofrange, check_outofrange_freq, check_outofrange_cutoff): + if (self.equilibrated) and (check_outofrange) and (step%check_outofrange_freq ==0): + pos_alloc=self.lmp.numpy.extract_atom("x") + self.mesh.x[:] = np.array(pos_alloc[:self.n_vertices]) + self.beads.positions[:] = np.array(pos_alloc[self.n_vertices:self.n_vertices+self.beads.n_beads]) + distance_beads_nanoparticle = np.sqrt((self.mesh.x[:, 0] - self.beads.positions[0,0])**2 + (self.mesh.x[:, 1] - self.beads.positions[0,1])**2 + (self.mesh.x[:, 2] - self.beads.positions[0,2])**2) + if np.all(distance_beads_nanoparticle > check_outofrange_cutoff): + fileERROR = open("ERROR_REPORT.dat", "w") + fileERROR.writelines(f"Nanoparticle reached cutoff range at step {step}") + fileERROR.close() + sys.exit(0) + + def step_random(self): + + """ Make one step each with each algorithm """ + if np.random.choice(2) == 0: + t_fix = time.time() + self.hmc_step() + self.timer.timearray_new[0] += (time.time() - t_fix) + + # after performing the MD section of the simulation, update counter + self.MDsteps +=self.traj_steps + + else: + t_fix = time.time() + self.flip_step() + self.timer.timearray_new[1] += (time.time() - t_fix) + + def step_alternate(self): + + """ + Make one step each with each algorithm. + (note that in general this functionality is not used) + """ + + t_fix = time.time() + self.hmc_step() + # after performing the MD section of the simulation, update counter + self.MDsteps +=self.traj_steps + self.timer.timearray_new[0] += (time.time() - t_fix) + t_fix = time.time() + + self.flip_step() + self.timer.timearray_new[1] += (time.time() - t_fix) + + def raise_errors_run(self, integrators_defined, check_outofrange, check_outofrange_freq, check_outofrange_cutoff, fix_symbionts_near, evaluate_inside_membrane, factor_inside_membrane, naive_compression, desired_interlayer_distance, ghost_membrane_consumes): + + """ + Use function to raise errors and prevent compatibility issues + """ + + if check_outofrange and (check_outofrange_freq<0 or check_outofrange_cutoff<0): + print("TRILMP ERROR: Incorrect check_outofrange parameters") + sys.exit(1) + + if self.slayer and self.n_beads!=0: + print("TRILMP ERROR: Slayer is true, but n_beads is non zero. This simulation set-up is not possible.") + sys.exit(1) + + if fix_symbionts_near and self.beads.n_bead_types==0: + print("TRILMP ERROR: No symbiont to place near.") + sys.exit(1) + + if not integrators_defined: + print("TRILMP ERROR: You have not defined a single integrator.") + sys.exit(1) + + if (self.equilibration_rounds>0) and (self.equilibration_rounds%self.traj_steps!=0): + print("TRILMP ERROR: Number of equilibration rounds not a multiple of traj_steps. Post equilibration commands will never be read.") + sys.exit(1) + + if(evaluate_inside_membrane) and (factor_inside_membrane == 0): + print("TRILMP ERROR: You want to evaluate inside the membrane but you have provided a factor of 0.") + sys.exit(1) + + if(not naive_compression) and (desired_interlayer_distance == 0): + print("TRILMP ERROR: Desired interlayer distance for complex compression cannot be zero.") + sys.exit(1) + + if(ghost_membrane_consumes) and (not evaluate_inside_membrane): + print("TRILMP ERROR: You want the ghost membrane to consume but you are not setting up the evaluation inside the membrane.") + sys.exit(1) + + print("No errors to report for run. Simulation begins.") + + def run( + self, N=0, integrators_defined = False, check_outofrange = False, + check_outofrange_freq = -1, check_outofrange_cutoff = -1, fix_symbionts_near = True, + postequilibration_lammps_commands = None, seed = 123, current_step = 0, + step_dependent_protocol = False, step_protocol_commands = None, step_protocol_frequency = 0, + steps_in_protocol = 0, evaluate_configuration = False, evaluate_inside_membrane = False, + factor_inside_membrane=0, naive_compression = True, desired_interlayer_distance=0, + gcmc_by_hand=False, desired_particles_source=0, pure_sink=False, desired_particles_sink=0, + ghost_membrane_consumes = False, cutoff_consumption = 0, move_membrane=True, force_field_normals = False, + A_force =0 , B_force =0, + ): + + """ + MAIN TRILMP FUNCTION: Combine MD + MC runs + + Parameters: + + - N : number of program steps + + + - check_outofrange : check whether single symbiont is too far from membrane + Additional parameters: + - check_outofrange_freq: how often to check for event + - check_outofrange_cutoff: when to consider (distance-wise) event has happened + + - fix_symbionts_near : place symbionts within interaction range of membrane + """ + + self.move_membrane = move_membrane + self.force_field_normals = force_field_normals + self.A_force = A_force + self.B_force = B_force + + # set the numpy seed (MD + MC stepping) + np.random.seed(seed=seed) + + # ------------------------------------------------- + # clear up the file for the timing + if self.debug_mode: + fTiming = open("TriLMP_optimization.dat", "w") + fTiming.writelines(f"MOVE TOTAL FLIP_TRIMEM FLIP_LAMMPS NUM_FLIPS\n") + fTiming.close() + + # clear up this file + temp_file = open(f'{self.output_params.output_prefix}_system.dat','w') + temp_file.close() + + # clear up this file + temp_file = open(f'{self.output_params.output_prefix}_performance.dat','w') + temp_file.close() + # ------------------------------------------------- + + # check whether there is any initialization error + self.raise_errors_run(integrators_defined, check_outofrange, check_outofrange_freq, check_outofrange_cutoff, fix_symbionts_near, evaluate_inside_membrane, factor_inside_membrane, naive_compression, desired_interlayer_distance, ghost_membrane_consumes) + + # determine length simulation + if N==0: + N=self.algo_params.num_steps + if self.algo_params.switch_mode=='random': + self.step = lambda: self.step_random() + elif self.algo_params.switch_mode=='alternating': + self.step = lambda: self.step_alternate() + else: + raise ValueError("Wrong switchmode: {}. Use 'random' or 'alternating' ".format(self.algo_params.flip_type)) + + # counters for MD steps + i = -1 + self.MDsteps = 0 + oldsteps = -1 + + if current_step: + self.MDsteps = current_step + N += current_step + + # initial conditions -- record + self.callback(np.copy(self.mesh.x),self.counter) + + if step_dependent_protocol: + applied_protocol = 0 + + # we just want to evaluate a configuration and exit the run + if evaluate_configuration: + # do not integrate equations of motion, just evaluate + self.lmp.command(f'run 0') + # exit - do not continue running + return + + # run simulation for dictated number + # of MD steps + while self.MDsteps1: + buffering =1.05 + sigma_tilde = 0.5*(1+self.beads.bead_sizes) + n = self.beads.n_beads + goldenRatio = (1+5**0.5)/2 + i = np.arange(0, n) + theta = 2*np.pi*i/goldenRatio + phi = np.arccos(1-2*(i+0.5)/n) + r = np.sqrt(self.mesh.x[0, 0]**2 + self.mesh.x[0, 1]**2 + self.mesh.x[0, 2]**2) + r += 1.1*sigma_tilde + x, y, z = r*np.cos(theta)*np.sin(phi), r*np.sin(theta)*np.sin(phi), r*np.cos(phi) + + atoms_alloc = self.L.atoms + for q in range(self.beads.n_beads): + min_distance = 1000 + xx, yy, zz = x[q], y[q], z[q] + for qq in range(self.n_vertices): + xv = self.mesh.x[qq, 0] + yv = self.mesh.x[qq, 1] + zv = self.mesh.x[qq, 2] + distance = np.sqrt((xv-xx)**2 + (yv-yy)**2 + (zv-zz)**2) + if distance < min_distance: + min_distance = distance + index = qq + + xtemp = self.mesh.x[index, 0] + ytemp = self.mesh.x[index, 1] + ztemp = self.mesh.x[index, 2] + rtemp = np.sqrt(xtemp**2 + ytemp**2 + ztemp**2) + + pos_alloc[self.n_vertices+q, 0] = xtemp + 1.05*sigma_tilde*xtemp/rtemp + pos_alloc[self.n_vertices+q, 1] = ytemp + 1.05*sigma_tilde*ytemp/rtemp + pos_alloc[self.n_vertices+q, 2] = ztemp + 1.05*sigma_tilde*ztemp/rtemp + + """ + atoms_alloc[self.n_vertices+q].position[0] = xtemp + 1.05*sigma_tilde*xtemp/rtemp + atoms_alloc[self.n_vertices+q].position[1] = ytemp + 1.05*sigma_tilde*ytemp/rtemp + atoms_alloc[self.n_vertices+q].position[2] = ztemp + 1.05*sigma_tilde*ztemp/rtemp + """ + + # change status of the membrane + self.equilibrated = True + + # add commands that you would like LAMMPS to know of after the equilibration + if postequilibration_lammps_commands: + for command in postequilibration_lammps_commands: + self.lmp.command(command) + + """ + # save post-equilibration fixes + with open('LAMMPSfixes.dat', 'a+') as f: + f.writelines('POST-equilibration: \n') + for fix in self.L.fixes: + f.writelines(f'{fix}\n') + f.writelines('\n') + f.close() + """ + + if self.debug_mode: + print("These are your current fixes: ") + print(self.L.fixes) + + # protocols that rely on LAMMPS commands which have to be added after equilibration + if (self.equilibrated) and (step_dependent_protocol): + # if it is the frequency at which we want to apply the protocol + if (self.MDsteps % step_protocol_frequency == 0) and self.MDsteps!= oldsteps: + # if we have not applied all protocol steps + if applied_protocol(self.equilibration_rounds+self.traj_steps)) and gcmc_by_hand: + + to_add = 0 + to_delete = 0 + + # -------------------- + # SOURCE + # -------------------- + + # count how many particles are there in the source + particles_source = self.lmp.numpy.extract_compute("countsource", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR) + + # add needed particles in source (assuming 3 particle types) + to_add = desired_particles_source - particles_source[2] + + # if you need to add particles because there are not enough + if to_add>0: + self.lmp.command(f'create_atoms 3 random {int(to_add)} {i+1} SOURCE') + if to_add<0: + self.lmp.command(f'delete_atoms random count {int(to_add*(-1))} no insource SOURCE {i+3}') + + # -------------------- + # SINK + # -------------------- + + # count how many particles there are in the sink + if not pure_sink: + particles_sink = self.lmp.numpy.extract_compute("countsink", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR) + + # if you want to regulate the number of particles in the sink + if not pure_sink: + to_delete = desired_particles_sink - particles_sink[2] + + # if you need to delete particles because there are too many + if to_delete<0: + self.lmp.command(f'delete_atoms random count {int(to_delete*(-1))} no insink SINK {i+2}') + + # if you need to add particles because there are too few in the sink + if to_delete>0: + self.lmp.command(f'create_atoms 3 random {int(to_delete)} {i+4} SINK') + + # delete particles in sink by default + if pure_sink: + self.lmp.command(f'delete_atoms region SINK') + + # reevaluate group type 3 for correct integration + self.lmp.command(f'group metabolites type 3') + + ############################################################################ + # *SELF FUNCTIONS*: WRAPPER FUNCTIONS # + ############################################################################ + + # decorator that updates the mesh + def _update_mesh(func): + + """ + VARIANT FOR USE WITH self.minim() + Decorates a method with an update of the mesh vertices. + + The method must have signature f(self, x, args, kwargs) with + x being the new vertex coordinates. + + Note that it is also a decorator of the callback function. + """ + + def wrap(self, x, *args, **kwargs): + self.mesh.x = x.reshape(self.mesh.x.shape) + return func(self, x, *args, **kwargs) + + wrap.__doc__ = func.__doc__ + wrap.__name__ = func.__name__ + + return wrap + + # decorator that updates the mesh + def _update_mesh_one(func): + + """ + VARIANT FOR USE WITH LAMMPS: Decorates a method with an update of the mesh vertices. + + The method must have signature f(self, lmp, ntimestep, nlocal, tag, x,f args, kwargs) with + x being the new vertex coordinates. + """ + + def wrap(self, lmp, ntimestep, nlocal, tag, x,f, *args, **kwargs): + + self.mesh.x = x[:self.n_vertices].reshape(self.mesh.x[:self.n_vertices].shape) + #self.lmp.fix_external_set_energy_global("ext", self.estore.energy(self.mesh.trimesh)) + return func(self, lmp, ntimestep, nlocal, tag, x,f, *args, **kwargs) + + wrap.__doc__ = func.__doc__ + wrap.__name__ = func.__name__ + return wrap + + # for LAMMPS force update + @_update_mesh_one + def callback_one(self, lmp, ntimestep, nlocal, tag, x, f): + """ + !!!!!!! This function is used as callback to TRIMEM FROM LAMMPS !!!!! + This is where the forces on the membrane beads, computed by TriMEM + are extracted, and LAMMPS uses them to act on the membrane beads. + We make it be equal, not add? + """ + #print(tag) + #tag_clear=[x-1 for x in tag if x <= self.n_vertices] + if self.move_membrane: + f[:self.n_vertices]=-self.estore.gradient(self.mesh.trimesh) + + # include a force field that acts normal to the surface of the membrane + if self.force_field_normals: + + new_mesh = trimesh.Trimesh(vertices=self.mesh.x, faces=self.mesh.f) + face_normals = new_mesh.face_normals + mean_vertex_normals = trimesh.geometry.mean_vertex_normals(len(self.mesh.x), self.mesh.f, face_normals) + + # force field in the direction of x + magnitude_force = self.A_force*self.mesh.x[:, 0] + self.B_force + magnitude_force_newaxis = magnitude_force[:, np.newaxis] + + forces_to_add = mean_vertex_normals*magnitude_force_newaxis + f[:self.n_vertices] += forces_to_add + + # if needed for flat membrane, correct + if np.any(self.vertices_at_edge): + f[self.vertices_at_edge] = 0.0 + + ## UNCOMMENT IF TRIMEM SHOULD GET THE ENERGY IN REALTIME - MMB uncommenting + self.lmp.fix_external_set_energy_global("ext", self.estore.energy(self.mesh.trimesh)) + + # for minimization + @_update_mesh + def fun(self, x): + """Evaluate energy. + + Updates ``self.mesh`` with ``x`` and calls ``self.estore.energy(x)``. + + Args: + x (ndarray[float]): (N,3) array of vertex positions with N being + the number of vertices in ``self.mesh``. + args: ignored + + Keyword Args: + kwargs: ignored + + Returns: + float: + Value of the Energy represented by ``self.estore``. + """ + return self._ravel(self.estore.energy(self.mesh.trimesh)) + + @_update_mesh + def grad(self, x): + """Evaluate gradient. + + Updates ``self.mesh`` with ``x`` and calls ``self.estore.gradient(x)``. + + Args: + x (ndarray[float]): (N,3) array of vertex positions with N being + the number of vertices in ``self.mesh``. + args: ignored + + Keyword Args: + kwargs: ignored + + Returns: + ndarray[float]: + Gradient with respect to `x` of the Energy represented by + ``self.estore``. + """ + return self._ravel(self.estore.gradient(self.mesh.trimesh)) + + ############################################################################ + # *SELF FUNCTIONS*: CALLBACK DURING .run() # + # This functions performs statistics/output/etc. during the simulation run # + ############################################################################ + + @_update_mesh + def callback(self,x, steps): + + """Callback. + + Allows for the injection of custom trimem functionality into generic + sampling and minimization algorithms: + + * stdout verbosity + * writing of output trajectories + * writing of checkpoint files + * update of the internal state of self.estore + + Args: + x (ndarray[float]): (N,3) array of vertex positions with N being + the number of vertices in self.mesh. + steps (collections.Counter): step counter dictionary + args: ignored + + Keyword Args: + kwargs: ignored + """ + + # update reference properties + self.estore.update_reference_properties() + + i = sum(steps.values()) #py3.10: steps.total() + + if self.output_params.info and (i % self.output_params.info == 0): + print("\n-- Energy-Evaluation-Step ", i) + self.estore.print_info(self.mesh.trimesh) + + if self.output_params.checkpoint_every and (i % self.output_params.checkpoint_every == 0): + # make checkpoints alternating between two points + self.cpt_writer() + + if (self.MDsteps % self.output_params.info == 0): + with open(f"checkpoints/ckpt_MDs_{self.MDsteps}_.pickle", 'wb') as f: + pickle.dump(self, f, protocol=pickle.HIGHEST_PROTOCOL) + + # MMB open to clean-up + if self.MDsteps ==1: + temp_file = open(f'{self.output_params.output_prefix}_system.dat','w') + temp_file.close() + + # MMB CHANGE -- Print only on specific MD steps + if i % self.output_params.energy_increment==0 or i ==0: + + test_mesh = trimesh.Trimesh(vertices=self.mesh.x, faces=self.mesh.f) + mesh_volume = test_mesh.volume + mesh_area = test_mesh.area + + if self.print_bending_energy: + bending_energy_temp = self.estore.properties(self.mesh.trimesh).bending + + with open(f'{self.output_params.output_prefix}_system.dat','a+') as f: + f.write(f'{i} {self.estore.energy(self.mesh.trimesh)} {self.acceptance_rate} {mesh_volume} {mesh_area} {bending_energy_temp}\n') + f.flush() + else: + with open(f'{self.output_params.output_prefix}_system.dat','a+') as f: + f.write(f'{i} {self.estore.energy(self.mesh.trimesh)} {self.acceptance_rate} {mesh_volume} {mesh_area} 0\n') + f.flush() + + + if self.output_params.info and (i % self.output_params.info == 0): + self.timer.timestamps.append(time.time()) + if len(self.timer.timestamps) == 2: + tspan = self.timer.timestamps[1] - self.timer.timestamps[0] + speed = tspan / self.output_params.info + finish = self.timer.start + timedelta(seconds=tspan) * self.n + print("\n-- Performance measurements") + print(f"----- estimated speed: {speed:.3e} s/step") + print(f"----- estimated end: {finish}") + self.timer.timestamps.pop(0) + + # Section for the preformance measurement of the code + if i == 1: + with open(f'{self.output_params.output_prefix}_performance.dat', 'w') as file: + file.write( + '#Step Elapsed_Time Time_Per_Step %Vertex_Moves %Mesh_Flips %Residue %flip_att/num RAM_USAGE %RAM RAM_AVAILABLE_PRC RAM_TOTAL\n') + file.flush() + # tracemalloc.start() + + if (i % self.output_params.performance_increment == 0): + self.timer.performance_timestamps.append(time.time()) + section_time = self.timer.timearray_new - self.timer.timearray + self.timer.timearray = self.timer.timearray_new.copy() + self.process = psutil.Process() + + if len(self.timer.performance_timestamps) == 2: + performance_tspan = self.timer.performance_timestamps[1] - self.timer.performance_timestamps[0] + + fr=0.0 + if self.f_num!=0: + fr=self.f_att / self.f_num + + with open(f'{self.output_params.output_prefix}_performance.dat', 'a') as file: + file.write(f'{i} {self.timer.performance_timestamps[1] - self.timer.performance_start:.4f}' + f' {performance_tspan / self.output_params.performance_increment:.4f}' + f' {section_time[0] / performance_tspan:.4f} {section_time[1] / performance_tspan:.4f}' + f' {(performance_tspan - section_time[0] - section_time[1]) / performance_tspan:.4f}' + f' {fr:.4f} {self.process.memory_info().vms / 1024 ** 3:.4f}' + f' {self.process.memory_percent(memtype="vms"):.4f} {psutil.virtual_memory()[1] / 1000000000:.4f}' + f' {psutil.virtual_memory()[0] / 1000000000:.4f}\n' + ) + file.flush() + + self.timer.performance_timestamps.pop(0) + #{self.process.cpu_percent(interval=None): .4f} + + ############################################################################ + # *SELF FUNCTIONS*: MINIMIZE HELFRICH HAMILTONIAN # + # MW: Preconditioning using standard trimem functionality # + # See Trimem documentation for details # + ############################################################################ + + def minim(self): + """ + Run (precursor) minimization. + + Performs a minimization of the Helfrich bending energy as defined + by the `config`. + + Args: + mesh (mesh.Mesh): initial geometry. + estore (EnergyManager): EnergyManager. + config (dict-like): run-config file. + + """ + refresh_safe = self.algo_params.refresh + + if not self.algo_params.refresh == 1: + wstr = f"SURFACEREPULSION::refresh is set to {self.algo_params.refresh}, " + \ + "which is ignored in in minimization." + warnings.warn(wstr) + + self.algo_params.refresh = 1 + + step_count = Counter(move=0, flip=0) + + def _cb(x): + self.callback(x, step_count) + step_count["move"] += 1 + + # run minimization + options = { + "maxiter": self.algo_params.maxiter, + "disp": 0, + } + res = minimize( + self.fun, + self._ravel(self.mesh.x), + #self.mesh.x, + jac=self.grad, + callback=_cb, + method="L-BFGS-B", + options=options + ) + self.mesh.x = res.x.reshape(self.mesh.x.shape) + self.algo_params.refresh=refresh_safe + + # print info + print("\n-- Minimization finished at iteration", res.nit) + print(res.message) + self.estore.print_info(self.mesh.trimesh) + + # write final checkpoint + self.cpt_writer() + self.reset_counter() + #self.reset_output_counter() + + ############################################################################ + # *SELF FUNCTIONS*: CHECKPOINT CREATION - USES PICKLE # + ############################################################################ + + def __reduce__(self): + return self.__class__,(self.initialize, + self.debug_mode, + self.num_particle_types, + self.mass_particle_type, + self.group_particle_type, + self.mesh.x, + self.mesh.f, + self.lmp.numpy.extract_atom('v')[:self.n_vertices,:], + self.vertices_at_edge, + self.estore.eparams.bond_params.type, + self.estore.eparams.bond_params.r, + self.estore.eparams.bond_params.lc0, + self.estore.eparams.bond_params.lc1, + self.estore.eparams.bond_params.a0, + self.estore.eparams.repulse_params.n_search, + self.estore.eparams.repulse_params.rlist, + self.estore.eparams.repulse_params.exclusion_level, + self.estore.eparams.repulse_params.lc1, + self.estore.eparams.repulse_params.r, + self.estore.eparams.continuation_params.delta, + self.estore.eparams.continuation_params.lam, + self.estore.eparams.kappa_b, + self.estore.eparams.kappa_a, + self.estore.eparams.kappa_v, + self.estore.eparams.kappa_c, + self.estore.eparams.kappa_t, + self.estore.eparams.kappa_r, + self.estore.eparams.area_frac, + self.estore.eparams.volume_frac, + self.estore.eparams.curvature_frac, + self.print_bending_energy, + self.algo_params.num_steps, + self.algo_params.reinitialize_every, + self.algo_params.init_step, + self.algo_params.step_size, + self.algo_params.traj_steps, + self.algo_params.momentum_variance, + self.algo_params.flip_ratio, + self.algo_params.flip_type, + self.algo_params.initial_temperature, + self.algo_params.cooling_factor, + self.algo_params.start_cooling, + self.algo_params.maxiter, + self.algo_params.refresh, + self.algo_params.thermal_velocities, + self.algo_params.pure_MD, + self.algo_params.switch_mode, + self.algo_params.box, + self.periodic, + self.equilibrated, + self.equilibration_rounds, + self.output_params.info, + self.output_params.thin, + self.output_params.out_every, + self.output_params.input_set, # hast to be stl file or if True uses mesh + self.output_params.output_prefix, + self.output_params.restart_prefix, + self.output_params.checkpoint_every, + self.output_params.output_format, + self.output_params.output_flag, + self.output_params.output_counter, + self.output_params.performance_increment, + self.output_params.energy_increment, + + self.estore.initial_props.area, + self.estore.initial_props.volume, + self.estore.initial_props.curvature, + self.estore.initial_props.bending, + self.estore.initial_props.tethering, + #self.estore.initial_props.repulsion, + + self.timer.performance_start, + self.timer.performance_timestamps, + self.timer.timestamps, + self.timer.timearray, + self.timer.timearray_new, + self.timer.start, + self.counter["move"], + self.counter["flip"], + self.beads.n_beads, + self.beads.n_bead_types, + self.lmp.numpy.extract_atom('x')[self.n_vertices:,:], + self.lmp.numpy.extract_atom('v')[self.n_vertices:, :], + self.beads.bead_sizes, + self.beads.types, + self.n_bond_types, + ) + + def __getstate__(self): + # This method is called when pickling, customize the state saved + return (self.mesh_points, self.mesh_faces) + + def __setstate__(self, state): + # This method is called when unpickling, customize how state is restored + self.mesh_points, self.mesh_faces = state + + # checkpoints using pickle + def make_checkpoint_handle(self): + return self.make_checkpoint + + def make_checkpoint(self, force_name=None): + + if not force_name: + + cptfname = pathlib.Path(self.output_params.output_prefix) + cptfname = cptfname.name + self.output_params.output_flag + '.cpt' + + with open(cptfname, 'wb') as f: + pickle.dump(self, f, protocol=pickle.HIGHEST_PROTOCOL) + #json.dump(self, f) + if self.output_params.output_flag == 'A': + self.output_params.output_flag = 'B' + else: + self.output_params.output_flag = 'A' + else: + cptfname = pathlib.Path(force_name) + with open(cptfname, 'wb') as f: + pickle.dump(self, f, protocol=pickle.HIGHEST_PROTOCOL) + #json.dump(self, f) + print(f'made cp:{cptfname}') + + # SOME UTILITY FUNCTIONS + # Here we have some minor utility functions to set + # parameters, counters, .... + + def extra_callback(self, timearray_loc): + self.timer.timearray_new=timearray_loc + + def update_energy_manager(self): + self.estore = m.EnergyManager(self.mesh.trimesh, self.eparams) + + def update_energy_parameters(self): + self.eparams = self.estore.eparams + + def reset_counter(self,move=0,flip=0): + + self.counter = Counter(move=move, flip=flip) + + def reset_output_counter(self): + self.output_params.output_counter=0 + + def update_output_counter(self,ocn): + self.output_params.output_counter = ocn + + def update_output(self): + self.output = make_output(self.output_params.output_format, self.output_params.output_prefix, + self.output_params.output_counter, callback=self.update_output_counter) + + @staticmethod + def parse_boundary(periodic: pyUnion[bool, list[bool]]) -> str: + if isinstance(periodic, bool): + return "p p p" if periodic else "f f f" + elif isinstance(periodic, list) and len(periodic) == 3: + return " ".join("p" if p else "f" for p in periodic) + else: + raise ValueError("periodic must be a bool or a list of 3 bools") + +################################################################################ +# READ AND LOAD CHECKPOINTS # +################################################################################ + +def read_checkpoint(fname): + + with open(fname, 'rb') as f: + trilmp = pickle.load(f) + return trilmp + +def load_checkpoint(name, alt='last'): + + if alt=='last': + cp = ['A', 'B'] + n = [] + + for c in cp: + trilmp = read_checkpoint(f'{name}{c}.cpt') + n.append(sum(trilmp.counter.values())) + + if n[0] > n[1]: + trilmp = read_checkpoint(f'{name}A.cpt') + print('reading A') + else: + trilmp = read_checkpoint(f'{name}B.cpt') + print('reading B') + + if alt=='explicit': + trilmp = read_checkpoint(f'{name}') + else: + trilmp = read_checkpoint(f'{name}.cpt') + + return trilmp diff --git a/src/trimem/mc/trilmp_h5.py b/src/trimem/mc/trilmp_h5.py new file mode 100644 index 0000000..44bdb85 --- /dev/null +++ b/src/trimem/mc/trilmp_h5.py @@ -0,0 +1,128 @@ + +import h5py +import re +import numpy as np +import trimesh +import pathlib + + +class H5TrajectoryWriter: + #Initialize + def __init__(self,output_params): + + self.op=output_params + self.fname = pathlib.Path(output_params.output_prefix).with_suffix(".h5") + self.fname = self._create_part(self.fname) + self.fnameh5=self.fname + self.i_traj=0 + + print(self.fname) + print(self.fnameh5) + + # NAMING SHEME STOLEN FROM TRIMEM -> checks wheter a output_suffix.p*.h5 exists or not. If yes creates file with *+1 to be used to write + # trajectory to + def _remsuffix(self,string, suffix): + """removesuffix for py <3.9 and without checks. Internal use only.""" + return string[:-len(suffix)] + + def _get_pattern(self,fname): + """Create part enumeration pattern '{fname.stem}.p{}.{fname.suffix}'.""" + suffix = fname.suffix + stem = fname.stem + return f"{stem}.p{{}}{suffix}" + + def _get_parts(self,fname): + """Get number of exisiting parts with enumeration pattern (_get_pattern). + + This routine currently just counts exisiting files with the pattern + and returns the count. Potential gaps in file enumeration are thus not + recognized nor supported currently. + """ + + pattern = self._get_pattern(fname) + + # check how many parts already exist + parts = [] + for f in fname.parent.iterdir(): + repat = pattern.replace(".", "\.") + m = re.match(repat.format("[0-9]+"), f.name) + if not m is None: + num_str = self._remsuffix(m.string, fname.suffix).split(".")[-1][1:] + parts.append(int(num_str)) + + return len(parts) + + def _create_part(self,fname): + """Create enumerated file-part.""" + + pattern = self._get_pattern(fname) + + new_part = self._get_parts(fname) + + # rename with new part-number + return fname.with_name(pattern.format(new_part)) + + + ## Initializing structure using LAMMPS data + + def _init_struct(self,lmp,mesh,beads,estore): + h5file = h5py.File(self.fnameh5, "w") + struct = h5file.create_group(f"/struct") + struct.attrs["n_trj"] = 0 + struct.attrs["n_vertices"] = mesh.x.shape[0] + struct.attrs["n_beads"] =beads.n_beads + struct.attrs["n_edges"] = beads.n_beads + struct.attrs["n_types"] = beads.n_types + + + struct.create_dataset("/struct/ids", + data=lmp.numpy.extract_atom('id'), + compression="gzip", + compression_opts=4) + struct.create_dataset("/struct/type", + data=lmp.numpy.extract_atom('type'), + compression="gzip", + compression_opts=4) + + sizes=[estore.eparams.bond_params.lc0/2] + for k in range(beads.n_types): + if beads.n_types==1: + sizes.append(beads.bead_sizes/2) + else: + sizes.append(beads.bead_sizes[k]/2) + + struct.create_dataset("/struct/sizes", + data=np.asarray(sizes), + compression="gzip", + compression_opts=4) + + h5file.close() + + + + def _write_state(self, lmp,mesh,i): + """Write points and edges to the hdf storage.""" + + h5file= h5py.File(self.fnameh5, "a") + #create traj_point + h5file['struct'].attrs["n_trj"]+=1 + trj = h5file.create_group(f"/{self.i_traj:.0f}/") + + trj.attrs["step"] = i + + # write points + trj.create_dataset(f"/{self.i_traj:.0f}/particles", + data=lmp.numpy.extract_atom('x'), + compression="gzip", + compression_opts=4) + + # cells + trj.create_dataset(f"/{self.i_traj:.0f}/edges", + data=np.unique(trimesh.Trimesh(vertices=mesh.x, faces=mesh.f).edges_unique,axis=0), + compression="gzip", + compression_opts=4) + + self.i_traj += 1 + h5file.close() + + diff --git a/src/trimem/mc/trilmp_misc.py b/src/trimem/mc/trilmp_misc.py new file mode 100644 index 0000000..e69de29 diff --git a/src/trimem/mc/trilmp_srp_pot.py b/src/trimem/mc/trilmp_srp_pot.py new file mode 100644 index 0000000..48c6d0c --- /dev/null +++ b/src/trimem/mc/trilmp_srp_pot.py @@ -0,0 +1,58 @@ +from __future__ import print_function + +class LAMMPSPairPotential(object): + def __init__(self): + self.pmap=dict() + self.units='lj' + def map_coeff(self,name,ltype): + self.pmap[ltype]=name + def check_units(self,units): + if (units != self.units): + raise Exception("Conflicting units: %s vs. %s" % (self.units,units)) + +import numpy as np + +class SRPTrimem(LAMMPSPairPotential): + def __init__(self): + super(SRPTrimem,self).__init__() + # set coeffs: kappa_r, cutoff, r (power) + # 4*eps*sig**12, 4*eps*sig**6 + self.units = 'lj' + self.coeff = {'C' : {'C' : (1.0,10e3,2)}} + + def compute_energy(self, rsq, itype, jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + + srp1 = coeff[0] + srp2 = coeff[1] + srp3 = coeff[2] + r = np.sqrt(rsq) + rl=r-srp1 + + e=0.0 + e+=np.exp(r/rl) + e/=r**srp3 + e*=srp2 + + return e + + def compute_force(self, rsq, itype, jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + srp1 = coeff[0] + srp2 = coeff[1] + srp3 = coeff[2] + + r = np.sqrt(rsq) + f=0.0 + + rp = r ** (srp3 + 1) + rl=r-srp1 + f-=srp1/(rl*rl)+srp3/r + f/=rp + f*=np.exp(r/rl) + f*=srp2 + + return f + + + diff --git a/src/trimem/mc/trisim.py b/src/trimem/mc/trisim.py new file mode 100644 index 0000000..651f02b --- /dev/null +++ b/src/trimem/mc/trisim.py @@ -0,0 +1,767 @@ + +# Here we set up the TriSim class containing: +# eparams -> estore +# output_params +# algo_params +# methods: minim and mc +# the current Mesh + +import warnings +from datetime import datetime, timedelta +import psutil + +from .. import core as m +from trimem.core import TriMesh +from trimem.mc.mesh import Mesh +#from .evaluators import PerformanceEnergyEvaluators, TimingEnergyEvaluators +from .hmc import MeshHMC, MeshFlips, MeshMonteCarlo, get_step_counters +from trimem.mc.output import make_output +from collections import Counter +import concurrent.futures +import pickle +import pathlib +from copy import deepcopy +import numpy as np +import time +from scipy.optimize import minimize +rea + + +class Timer(): + "Storage for timer state to reinitialize PerformanceEnergyEvaluator after Reset" + def __init__(self,ptime,ts,ta,tan,ts_default,stime): + self.performance_start=ptime + self.performance_timestamps=ts + self.timearray=ta + self.timearray_new=tan + self.timestamps=ts_default + self.start=stime + + +class InitialState(): + def __init__(self,area,volume,curvature,bending,tethering): + self.area=area + self.volume=volume + self.curvature=curvature + self.bending=bending + self.tethering=tethering + # self.repulsion=repulsion + + + + +class OutputParams(): + def __init__(self, + info, + thin, + out_every, + input_set, # hast to be stl file or if None uses mesh + output_prefix, + restart_prefix, + checkpoint_every, + output_format, + output_flag, + output_counter, + performance_increment, + energy_increment + ): + self.info=info + self.thin=thin + self.out_every=out_every + self.input_set=input_set + self.output_prefix=output_prefix + self.restart_prefix=restart_prefix + self.checkpoint_every = checkpoint_every + self.output_format = output_format + self.output_flag = output_flag + self.output_counter=output_counter + self.performance_increment=performance_increment + self.energy_increment=energy_increment + +class AlgoParams(): + def __init__(self, + num_steps, + reinitialize_every, + init_step, + step_size, + traj_steps, + momentum_variance, + flip_ratio, + flip_type, + initial_temperature, + cooling_factor, + start_cooling, + maxiter, + refresh): + self.num_steps=num_steps + self.reinitialize_every=reinitialize_every + self.init_step=init_step + self.step_size=step_size + self.traj_steps=traj_steps + self.momentum_variance=momentum_variance + self.flip_ratio=flip_ratio + self.flip_type=flip_type + self.initial_temperature=initial_temperature + self.cooling_factor=cooling_factor + self.start_cooling=start_cooling + self.maxiter=maxiter + self.refresh=refresh + +class TriSim(): + + + + def __init__(self, + #Initialization (Determines if mesh is used as reference in estore) + initialize=True, + #MESH + mesh_points=None, + mesh_faces=None, + #BOND + bond_type='Edge', + bond_r=2, + lc0=None, + lc1=None, + a0=None, + #SURFACEREPULSION + n_search="cell-list", + rlist=0.1, + exclusion_level=2, + rep_lc1=0.0, + rep_r= 2, + delta= 0.0, + lam= 1.0, + kappa_b = 30.0, + kappa_a = 1.0e6, + kappa_v = 1.0e6, + kappa_c = 1.0e6, + kappa_t = 1.0e5, + kappa_r = 1.0e3, + area_frac = 1.0, + volume_frac = 1.0, + curvature_frac = 1.0, + + #ALGORITHM + num_steps=10, + reinitialize_every=10000, + init_step='{}', + step_size=7e-5, + traj_steps=100, + momentum_variance=1.0, + flip_ratio=0.1, + flip_type='parallel', + initial_temperature=1.0, + cooling_factor=1.0e-4, + start_cooling=0, + maxiter=10, + refresh=1, + + #OUTPUT + info=10, + thin=10, + out_every= 0, + input_set='inp.stl', # hast to be stl file or if True uses mesh + output_prefix='inp', + restart_prefix='inp', + checkpoint_every= 1, + output_format='xyz', + output_flag='A', + output_counter=0, + performance_increment=1000, + energy_increment=250, + + area=1.0, + volume=1.0, + curvature=1.0, + bending=1.0, + tethering=1.0, + #repulsion=1.0, + + ptime=time.time(), + ptimestamp=[], + dtimestamp=[], + timearray=np.zeros(2), + timearray_new=np.zeros(2), + stime=datetime.now(), + + move_count=0, + flip_count=0 + + + + ): + + self.initialize = initialize + + self.flatten = True + if self.flatten: + self._ravel = lambda x: np.ravel(x) + else: + self._ravel = lambda x: x + + + self._bond_enums = { + "Edge": m.BondType.Edge, + "Area": m.BondType.Area + } + # Argument: mesh should be Mesh object gets converted to Mesh.trimesh (TriMesh) internally + + self.mesh=Mesh(points=mesh_points,cells=mesh_faces) + + + + + self.bparams = m.BondParams() + if issubclass(type(bond_type), str): + self.bparams.type = self._bond_enums[bond_type] + else: + self.bparams.type=bond_type + self.bparams.r = bond_r + + if (lc1 is None) and (lc0 is None): + a, l = m.avg_tri_props(self.mesh.trimesh) + self.bparams.lc0 = 1.25 * l + self.bparams.lc1 = 0.75 * l + self.bparams.a0 = a + else: + self.bparams.lc0 = lc0 + self.bparams.lc1 = lc1 + self.bparams.a0 = a0 + + self.rparams = m.SurfaceRepulsionParams() + self.rparams.n_search = n_search + self.rparams.rlist = rlist + self.rparams.exclusion_level = exclusion_level + self.rparams.lc1 = rep_lc1 + #self.rparams.lc1 = l*0.001 + self.rparams.r = rep_r + + # translate energy params + + self.cp = m.ContinuationParams() + self.cp.delta = delta + self.cp.lam = lam + + self.eparams = m.EnergyParams() + self.eparams.kappa_b = kappa_b + self.eparams.kappa_a = kappa_a + self.eparams.kappa_v = kappa_v + self.eparams.kappa_c = kappa_c + self.eparams.kappa_t = kappa_t + self.eparams.kappa_r = kappa_r + self.eparams.area_frac = area_frac + self.eparams.volume_frac = volume_frac + self.eparams.curvature_frac = curvature_frac + self.eparams.bond_params = self.bparams + self.eparams.repulse_params = self.rparams + self.eparams.continuation_params = self.cp + + self.algo_params=AlgoParams(num_steps,reinitialize_every,init_step,step_size,traj_steps, + momentum_variance,flip_ratio,flip_type,initial_temperature, + cooling_factor,start_cooling,maxiter,refresh) + + + self.output_params=OutputParams(info, + thin, + out_every, + input_set, + output_prefix, + restart_prefix, + checkpoint_every, + output_format, + output_flag, + output_counter, + performance_increment, + energy_increment) + + if self.initialize: + self.estore = m.EnergyManagerNSR(self.mesh.trimesh, self.eparams) + self.initial_state=InitialState(self.estore.initial_props.area, + self.estore.initial_props.volume, + self.estore.initial_props.curvature, + self.estore.initial_props.bending, + self.estore.initial_props.tethering) + #self.estore.initial_props.repulsion) + + + + self.initialize=False + + + + + else: + self.initial_state = InitialState(area, + volume, + curvature, + bending, + tethering + ) + self.init_props = m.VertexPropertiesNSR() + self.init_props.area = self.initial_state.area + self.init_props.volume = self.initial_state.volume + self.init_props.curvature = self.initial_state.curvature + self.init_props.bending = self.initial_state.bending + self.init_props.tethering = self.initial_state.tethering + # self.init_props.repulsion = self.initial_state.repulsion + + + + self.estore = m.EnergyManagerNSR(self.mesh.trimesh, self.eparams, self.init_props) + + + # BOOKKEEPING + self.counter = Counter(move=move_count, flip=flip_count) + self.timer = Timer(ptime, ptimestamp, timearray, timearray_new,dtimestamp,stime) + self.output = make_output(self.output_params.output_format, self.output_params.output_prefix,self.output_params.output_counter,callback=self.update_output_counter) + self.cpt_writer = self.make_checkpoint_handle() + self.process=psutil.Process() + self.n = self.algo_params.num_steps // self.output_params.info + + + # FLIP/EVALUATOR/HMC/MMC - SETUp + self.flips = MeshFlips(self.mesh, self.estore, options={ + "flip_type" : self.algo_params.flip_type, + "flip_ratio" : self.algo_params.flip_ratio, + "info_step" : self.output_params.info + }) + + + #self.funcs = PerformanceEnergyEvaluators(self.mesh, self.estore, self.output, { + # "info_step": self.output_params.info, + # "output_step": self.output_params.thin, + # "cpt_step": self.output_params.checkpoint_every, + # "refresh_step": self.algo_params.refresh, + # "num_steps": self.algo_params.num_steps, + # "write_cpt": self.cpt_writer, + # "prefix": self.output_params.output_prefix + #}, self.timer) + + self.hmc = MeshHMC(self.mesh, self.fun, self.grad, options={ + "mass": self.algo_params.momentum_variance, + "time_step": self.algo_params.step_size, + "num_integration_steps": self.algo_params.traj_steps, + "initial_temperature": self.algo_params.initial_temperature, + "cooling_factor": self.algo_params.cooling_factor, + "cooling_start_step": self.algo_params.start_cooling, + "info_step": self.output_params.info, + }, counter=self.counter) + + self.mmc = MeshMonteCarlo(self.hmc, self.flips, self.timer.timearray_new, counter=self.counter, callback=self.callback, + extra_callback=self.extra_callback) + + self.info_step = max(self.output_params.info, 0) + self.out_step = max(self.output_params.thin, 0) + self.cpt_step = max(self.output_params.checkpoint_every, 0) + self.refresh_step = max(self.algo_params.refresh, 0) + + + + + def __reduce__(self): + return self.__class__,(self.initialize, + self.mesh.x, + self.mesh.f, + self.estore.eparams.bond_params.type, + self.estore.eparams.bond_params.r, + self.estore.eparams.bond_params.lc0, + self.estore.eparams.bond_params.lc1, + self.estore.eparams.bond_params.a0, + self.estore.eparams.repulse_params.n_search, + self.estore.eparams.repulse_params.rlist, + self.estore.eparams.repulse_params.exclusion_level, + self.estore.eparams.repulse_params.lc1, + self.estore.eparams.repulse_params.r, + self.estore.eparams.continuation_params.delta, + self.estore.eparams.continuation_params.lam, + self.estore.eparams.kappa_b, + self.estore.eparams.kappa_a, + self.estore.eparams.kappa_v, + self.estore.eparams.kappa_c, + self.estore.eparams.kappa_t, + self.estore.eparams.kappa_r, + self.estore.eparams.area_frac, + self.estore.eparams.volume_frac, + self.estore.eparams.curvature_frac, + self.algo_params.num_steps, + self.algo_params.reinitialize_every, + self.algo_params.init_step, + self.algo_params.step_size, + self.algo_params.traj_steps, + self.algo_params.momentum_variance, + self.algo_params.flip_ratio, + self.algo_params.flip_type, + self.algo_params.initial_temperature, + self.algo_params.cooling_factor, + self.algo_params.start_cooling, + self.algo_params.maxiter, + self.algo_params.refresh, + + self.output_params.info, + self.output_params.thin, + self.output_params.out_every, + self.output_params.input_set, # hast to be stl file or if True uses mesh + self.output_params.output_prefix, + self.output_params.restart_prefix, + self.output_params.checkpoint_every, + self.output_params.output_format, + self.output_params.output_flag, + self.output_params.output_counter, + self.output_params.performance_increment, + self.output_params.energy_increment, + + + self.estore.initial_props.area, + self.estore.initial_props.volume, + self.estore.initial_props.curvature, + self.estore.initial_props.bending, + self.estore.initial_props.tethering, + #self.estore.initial_props.repulsion, + self.timer.performance_start, + self.timer.performance_timestamps, + self.timer.timestamps, + self.timer.timearray, + self.timer.timearray_new, + self.timer.start, + self.counter["move"], + self.counter["flip"] + ) + + + + # checkpoint witing + + def make_checkpoint_handle(self): + + return self.make_checkpoint + + + + def make_checkpoint(self, force_name=None): + + if not force_name: + + cptfname = pathlib.Path(self.output_params.output_prefix) + cptfname = cptfname.name + self.output_params.output_flag + '.cpt' + + with open(cptfname, 'wb') as f: + pickle.dump(self, f, protocol=pickle.HIGHEST_PROTOCOL) + if self.output_params.output_flag == 'A': + self.output_params.output_flag = 'B' + else: + self.output_params.output_flag = 'A' + else: + cptfname = pathlib.Path(force_name) + with open(cptfname, 'wb') as f: + pickle.dump(self, f, protocol=pickle.HIGHEST_PROTOCOL) + + print(f'made cp:{cptfname}') + + + + def minim(self): + """Run (precursor) minimization. + + Performs a minimization of the Helfrich bending energy as defined + by the `config`. + + Args: + mesh (mesh.Mesh): initial geometry. + estore (EnergyManager): EnergyManager. + config (dict-like): run-config file. + + + """ + refresh_safe = self.algo_params.refresh + + + + if not self.algo_params.refresh == 1: + wstr = f"SURFACEREPULSION::refresh is set to {self.algo_params.refresh}, " + \ + "which is ignored in in minimization." + warnings.warn(wstr) + + self.algo_params.refresh = 1 + + step_count = Counter(move=0, flip=0) + + def _cb(x): + self.callback(x, step_count) + step_count["move"] += 1 + + # run minimization + options = { + "maxiter": self.algo_params.maxiter, + "disp": 0, + + + } + res = minimize( + self.fun, + self._ravel(self.mesh.x), + #self.mesh.x, + jac=self.grad, + callback=_cb, + method="L-BFGS-B", + options=options + ) + self.mesh.x = res.x.reshape(self.mesh.x.shape) + self.algo_params.refresh=refresh_safe + + # print info + print("\n-- Minimization finished at iteration", res.nit) + print(res.message) + self.estore.print_info(self.mesh.trimesh) + + # write final checkpoint + self.cpt_writer() + self.reset_counter() + #self.reset_output_counter() + + def _update_mesh(func): + """Decorates a method with an update of the mesh vertices. + + The method must have signature f(self, x, \*args, \*\*kwargs) with + x being the new vertex coordinates. + """ + def wrap(self, x, *args, **kwargs): + self.mesh.x = x.reshape(self.mesh.x.shape) + return func(self, x, *args, **kwargs) + wrap.__doc__ = func.__doc__ + wrap.__name__ = func.__name__ + return wrap + + + def _update_mesh_one(func): + """Decorates a method with an update of the mesh vertices. + + The method must have signature f(self, x, \*args, \*\*kwargs) with + x being the new vertex coordinates. + """ + def wrap(self, lmp, ntimestep, nlocal, tag, x,f, *args, **kwargs): + self.mesh.x = x.reshape(self.mesh.x.shape) + return func(self, lmp, ntimestep, nlocal, tag, x,f, *args, **kwargs) + wrap.__doc__ = func.__doc__ + wrap.__name__ = func.__name__ + return wrap + + @_update_mesh + def fun(self, x): + """Evaluate energy. + + Updates ``self.mesh`` with ``x`` and calls ``self.estore.energy(x)``. + + Args: + x (ndarray[float]): (N,3) array of vertex positions with N being + the number of vertices in ``self.mesh``. + args: ignored + + Keyword Args: + kwargs: ignored + + Returns: + float: + Value of the Energy represented by ``self.estore``. + """ + return self._ravel(self.estore.energy(self.mesh.trimesh)) + + @_update_mesh + def grad(self, x): + """Evaluate gradient. + + Updates ``self.mesh`` with ``x`` and calls ``self.estore.gradient(x)``. + + Args: + x (ndarray[float]): (N,3) array of vertex positions with N being + the number of vertices in ``self.mesh``. + args: ignored + + Keyword Args: + kwargs: ignored + + Returns: + ndarray[float]: + Gradient with respect to `x` of the Energy represented by + ``self.estore``. + """ + return self._ravel(self.estore.gradient(self.mesh.trimesh)) + + + + + @_update_mesh + def grad_unraveled(self, x): + """Evaluate gradient. + + Updates ``self.mesh`` with ``x`` and calls ``self.estore.gradient(x)``. + + Args: + x (ndarray[float]): (N,3) array of vertex positions with N being + the number of vertices in ``self.mesh``. + args: ignored + + Keyword Args: + kwargs: ignored + + Returns: + ndarray[float]: + Gradient with respect to `x` of the Energy represented by + ``self.estore``. + """ + return self.estore.gradient(self.mesh.trimesh) + + + + + + @_update_mesh_one + def callback_one(self, lmp, ntimestep, nlocal, tag, x, f): + + f[:]=self.estore.gradient(self.mesh.trimesh) + + + + + @_update_mesh + def callback(self, x, steps): + + + + + """Callback. + + Allows for the injection of custom trimem functionality into generic + sampling and minimization algorithms: + + * stdout verbosity + * writing of output trajectories + * writing of checkpoint files + * update of the internal state of self.estore + + Args: + x (ndarray[float]): (N,3) array of vertex positions with N being + the number of vertices in self.mesh. + steps (collections.Counter): step counter dictionary + args: ignored + + Keyword Args: + kwargs: ignored + """ + i = sum(steps.values()) #py3.10: steps.total() + + if self.output_params.info and (i % self.output_params.info == 0): + print("\n-- Energy-Evaluation-Step ", i) + self.estore.print_info(self.mesh.trimesh) + if self.output_params.thin and (i % self.output_params.thin == 0): + self.output.write_points_cells(self.mesh.x, self.mesh.f) + if self.output_params.checkpoint_every and (i % self.output_params.checkpoint_every == 0): + self.cpt_writer() + # if self.algo_params.refresh and (i % self.algo_params.refresh == 0): + # self.estore.update_repulsion(self.mesh.trimesh) + self.estore.update_reference_properties() + + if self.output_params.energy_increment and (i % self.output_params.energy_increment==0): + with open(f'energies_vol{self.estore.eparams.volume_frac*100:03.0f}_cur{self.estore.eparams.curvature_frac*100:03.0f}.dat','a+') as f: + f.write(f'{i} {self.estore.energy(self.mesh.trimesh)}\n') + + if self.output_params.info and (i % self.output_params.info == 0): + self.timer.timestamps.append(time.time()) + if len(self.timer.timestamps) == 2: + tspan = self.timer.timestamps[1] - self.timer.timestamps[0] + speed = tspan / self.output_params.info + finish = self.timer.start + timedelta(seconds=tspan) * self.n + print("\n-- Performance measurements") + print(f"----- estimated speed: {speed:.3e} s/step") + print(f"----- estimated end: {finish}") + self.timer.timestamps.pop(0) + + # Section for the preformance measurement of the code + if i == 1: + with open(f'{self.output_params.output_prefix}_performance.dat', 'w') as file: + file.write( + '#Step Elapsed_Time Time_Per_Step %Vertex_Moves %Mesh_Flips %Residue %CPU RAM_USAGE %RAM RAM_AVAILABLE_PRC RAM_TOTAL\n') + # tracemalloc.start() + + if (i % self.output_params.performance_increment == 0): + self.timer.performance_timestamps.append(time.time()) + section_time = self.timer.timearray_new - self.timer.timearray + self.timer.timearray = self.timer.timearray_new.copy() + self.process = psutil.Process() + + if len(self.timer.performance_timestamps) == 2: + performance_tspan = self.timer.performance_timestamps[1] - self.timer.performance_timestamps[0] + + with open(f'{self.output_params.output_prefix}_performance.dat', 'a') as file: + file.write(f'{i} {self.timer.performance_timestamps[1] - self.timer.performance_start:.4f}' + f' {performance_tspan / self.output_params.performance_increment:.4f}' + f' {section_time[0] / performance_tspan:.4f} {section_time[1] / performance_tspan:.4f}' + f' {(performance_tspan - section_time[0] - section_time[1]) / performance_tspan:.4f}' + f' {self.process.cpu_percent(interval=None):.4f} {self.process.memory_info().vms / 1024 ** 3:.4f}' + f' {self.process.memory_percent(memtype="vms"):.4f} {psutil.virtual_memory()[1] / 1000000000:.4f}' + f' {psutil.virtual_memory()[0] / 1000000000:.4f}\n' + ) + + self.timer.performance_timestamps.pop(0) + + def extra_callback(self, timearray_loc): + self.timer.timearray_new=timearray_loc + + + + def update_energy_manager(self): + self.estore = m.EnergyManager(self.mesh.trimesh, self.eparams) + + def update_energy_parameters(self): + self.eparams = self.estore.eparams + + + def reset_counter(self,move=0,flip=0): + + self.counter = Counter(move=move, flip=flip) + self.mmc.counter = self.counter + self.hmc.counter = self.counter + self.flips.counter = self.counter + + + + def reset_output_counter(self): + self.output_params.output_counter=0 + + def update_output_counter(self,ocn): + self.output_params.output_counter = ocn + + def update_output(self): + self.output = make_output(self.output_params.output_format, self.output_params.output_prefix, + self.output_params.output_counter, callback=self.update_output_counter) + + def subprocess(self): + print('made it into a subprocess') + self.mmc.run(self.algo_params.reinitialize_every) + self.mesh.x=self.hmc.mesh.x + print('made it through a subprocess') + return self + + def run(self): + self.mmc.run(self.algo_params.num_steps) + self.mesh.x=self.hmc.mesh.x + + +def master_process(trisim): + + + + + for i_p in range(np.int64(trisim.algo_params.num_steps/trisim.algo_params.reinitialize_every)): + + with concurrent.futures.ProcessPoolExecutor(max_workers=1) as executor: + future = executor.submit(trisim.subprocess) + trisim = future.result() + + return trisim + +def read_checkpoint(fname): + + with open(fname, 'rb') as f: + trisim=pickle.load(f) + return trisim + diff --git a/src/trimem/mc/util.py b/src/trimem/mc/util.py index 43655b6..db97db8 100644 --- a/src/trimem/mc/util.py +++ b/src/trimem/mc/util.py @@ -5,10 +5,12 @@ """ import warnings +import concurrent.futures import functools +from collections import Counter import copy import json - +from multiprocessing import Process, Queue import numpy as np from scipy.optimize import minimize @@ -18,7 +20,7 @@ from .config import update_config_defaults, config_to_params, print_config from .output import make_output, create_backup, \ CheckpointWriter, CheckpointReader -from .evaluators import TimingEnergyEvaluators +from .evaluators import TimingEnergyEvaluators, PerformanceEnergyEvaluators, Timer from .. import __version__ @@ -92,44 +94,6 @@ def _write_checkpoint(mesh, estore, step={}): return _write_checkpoint -def read_checkpoint(config, restartnum): - """Read checkpoint file. - - Acquire checkpoint prefix from config and read the checkpoint with - number 'restartnum'. - - Note: Continuation params are taken from the checkpoint. - Note: 'init_step' is set from the HMC section if given. - - Args: - config (dict-like): run-config file. - restartnum (int): checkpoint file number to read. - - Returns: - A tuple (mesh, config) with mesh being of type :class:`Mesh` and - config being of type `ConfigParser`. - """ - - prefix = config["GENERAL"]["restart_prefix"] - - cpt = CheckpointReader(prefix, restartnum) - points, cells, conf = cpt.read() - - # TODO: restart logic (see issue 26) - upd = { - "ENERGY": { - "continuation_delta": conf["ENERGY"]["continuation_delta"], - "continuation_lambda": conf["ENERGY"]["continuation_lambda"], - }, - "DEFAULT": { - "init_step": conf["HMC"]["init_step"], - } - } - config.read_dict(upd) - - print("Read checkpoint:", cpt.fname) - - return Mesh(points, cells), config def run(config, restart=None): """Run algorithm. @@ -171,71 +135,93 @@ def run(config, restart=None): else: raise ValueError("Invalid algorithm") -def run_mc(mesh, estore, config): - """Run Monte Carlo sampling. +def change_config(config,mesh): + from copy import deepcopy - Perform Monte Carlo sampling of the Helfrich bending energy as defined - by the `config`. + config=deepcopy(config) + # reference values for edge_length and face_area + a, l = m.avg_tri_props(mesh.trimesh) - Args: - mesh (mesh.Mesh): initial geometry. - estore (EnergyManager): EnergyManager. - config (dict-like): run-config file. - """ + update_config_defaults(config, lc0=1.25 * l, lc1=0.75 * l, a0=a) + return config - # construct output writer +def remake_energy_manager(config,mesh): + eparams = config_to_params(config) + + estore = m.EnergyManager(mesh.trimesh, eparams) + + return estore + +def run_substep(i_reset, xf, config,counter,timer): + from trimem.mc.mesh import Mesh + mesh=Mesh(*xf) + estore = remake_energy_manager(config, mesh) output = make_output(config) + cmc = config["HMC"] + + # setup edge flips + flips = MeshFlips(mesh, estore, options={ + "flip_type": cmc["flip_type"], + "flip_ratio": cmc.getfloat("flip_ratio"), + "info_step": config["GENERAL"].getint("info"), + }) + # initialize checkpoint writer cpt_writer = write_checkpoint_handle(config) # function, gradient and callback - options = { - "info_step": config["GENERAL"].getint("info"), - "output_step": config["HMC"].getint("thin"), - "cpt_step": config["GENERAL"].getint("checkpoint_every"), + funcs = PerformanceEnergyEvaluators(mesh, estore, output, { + "info_step": config["GENERAL"].getint("info"), + "output_step": config["HMC"].getint("thin"), + "cpt_step": config["GENERAL"].getint("checkpoint_every"), "refresh_step": config["SURFACEREPULSION"].getint("refresh"), - "num_steps": config["HMC"].getint("num_steps"), - "write_cpt": cpt_writer, - } - funcs = TimingEnergyEvaluators(mesh, estore, output, options) - - # setup hmc to sample vertex positions - cmc = config["HMC"] - options = { - "mass": cmc.getfloat("momentum_variance"), - "time_step": cmc.getfloat("step_size"), + "num_steps": config["HMC"].getint("num_steps"), + "write_cpt": cpt_writer, + "prefix": config["GENERAL"]["output_prefix"] + },timer) + + hmc = MeshHMC(mesh, funcs.fun, funcs.grad, options={ + "mass": cmc.getfloat("momentum_variance"), + "time_step": cmc.getfloat("step_size"), "num_integration_steps": cmc.getint("traj_steps"), - "initial_temperature": cmc.getfloat("initial_temperature"), - "cooling_factor": cmc.getfloat("cooling_factor"), - "cooling_start_step": cmc.getint("start_cooling"), - "info_step": config["GENERAL"].getint("info"), - } - hmc = MeshHMC(mesh, funcs.fun, funcs.grad, options=options) + "initial_temperature": cmc.getfloat("initial_temperature"), + "cooling_factor": cmc.getfloat("cooling_factor"), + "cooling_start_step": cmc.getint("start_cooling"), + "info_step": config["GENERAL"].getint("info"), + }, counter=counter) - # setup edge flips - options = { - "flip_type": cmc["flip_type"], - "flip_ratio": cmc.getfloat("flip_ratio"), - "info_step": config["GENERAL"].getint("info"), - } - flips = MeshFlips(mesh, estore, options=options) + mmc = MeshMonteCarlo(hmc, flips,funcs.timer.timearray_new, counter=counter, callback=funcs.callback, + extra_callback=funcs.extra_callback) + + mmc.run(i_reset) + cpt_writer(mmc.hmc.mesh, estore, mmc.counter) - # initialize counters - step_count = get_step_counters() - step_count.update(json.loads(cmc.get("init_step"))) - # setup combined-step markov chain - mmc = MeshMonteCarlo(hmc, flips, step_count, callback=funcs.callback) + return (mesh.x,mesh.f), mmc.counter, funcs.timer - # run sampling - mmc.run(cmc.getint("num_steps")) +def run_mc(mesh, config,i_reset): + """Run Monte Carlo sampling. + + Perform Monte Carlo sampling of the Helfrich bending energy as defined + by the `config`. + + Args: + mesh (mesh.Mesh): initial geometry. + estore (EnergyManager): EnergyManager. + config (dict-like): run-config file. + """ + timer=Timer() + config=change_config(config,mesh) + counter = get_step_counters() + xf=mesh.x,mesh.f + for i_p in range(np.int64(config["HMC"].getint("num_steps")/i_reset)): + with concurrent.futures.ProcessPoolExecutor(max_workers=1) as executor: + future = executor.submit(run_substep,i_reset,xf,config,counter,timer) + xf,counter,timer=future.result() + return xf - # update mesh - mesh.x = hmc.x - # write final checkpoint - cpt_writer(mesh, estore, mmc.counter) def run_minim(mesh, estore, config): """Run (precursor) minimization.