From 825b80c6181314445164b9f85dc0d930fc2c8b3f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 14:26:47 -0400 Subject: [PATCH 001/691] flag maintenance branch --- src/version.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/version.h b/src/version.h index 15d6002fd4..87d76feb9d 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1,2 @@ #define LAMMPS_VERSION "2 Aug 2023" +#define LAMMPS_UPDATE "Maintenance" From 1aedcbb19edf164994d6aef56f72fb27c182ee3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 12 Aug 2023 12:41:44 -0400 Subject: [PATCH 002/691] avoid legacy compilation failures on recent ubuntu machines that only have python3-config --- lib/python/Makefile.lammps | 13 ++++++++++--- tools/singularity/ubuntu20.04.def | 1 + tools/singularity/ubuntu20.04_amd_rocm.def | 1 + tools/singularity/ubuntu20.04_gpu.def | 1 + tools/singularity/ubuntu20.04_intel_opencl.def | 1 + tools/singularity/ubuntu20.04_nvidia.def | 1 + tools/singularity/ubuntu20.04_oneapi.def | 1 + tools/singularity/ubuntu22.04.def | 1 + 8 files changed, 17 insertions(+), 3 deletions(-) diff --git a/lib/python/Makefile.lammps b/lib/python/Makefile.lammps index e4afa70456..bfde590a39 100644 --- a/lib/python/Makefile.lammps +++ b/lib/python/Makefile.lammps @@ -1,7 +1,14 @@ # Settings that the LAMMPS build will import when this package library is used # See the README file for more explanation +ifeq ($(shell type python3 >/dev/null 2>&1; echo $$?), 0) +PYTHON=python3 +PYTHONCONFIG = python3-config +else +PYTHONCONFIG = python-config +PYTHON=python +endif + -python_SYSINC = $(shell which python-config > /dev/null 2>&1 && python-config --includes || :) -python_SYSLIB = $(shell which python-config > /dev/null 2>&1 && python-config --ldflags --embed > /dev/null 2>&1 && python-config --ldflags --embed || (which python-config > /dev/null 2>&1 && python-config --ldflags || :) ) +python_SYSINC = $(shell which $(PYTHONCONFIG) > /dev/null 2>&1 && $(PYTHONCONFIG) --includes || :) +python_SYSLIB = $(shell which $(PYTHONCONFIG) > /dev/null 2>&1 && $(PYTHONCONFIG) --ldflags --embed > /dev/null 2>&1 && $(PYTHONCONFIG) --ldflags --embed || (which $(PYTHONCONFIG) > /dev/null 2>&1 && $(PYTHONCONFIG) --ldflags || :) ) python_SYSPATH = -PYTHON=python diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def index d62b4c9f86..91efd1b5fd 100644 --- a/tools/singularity/ubuntu20.04.def +++ b/tools/singularity/ubuntu20.04.def @@ -54,6 +54,7 @@ From: ubuntu:20.04 python3-setuptools \ python3-virtualenv \ python3-venv \ + python-is-python3 \ rsync \ ssh \ texlive \ diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def index 6792322af0..28f35ef406 100644 --- a/tools/singularity/ubuntu20.04_amd_rocm.def +++ b/tools/singularity/ubuntu20.04_amd_rocm.def @@ -83,6 +83,7 @@ From: ubuntu:20.04 python3-setuptools \ python3-virtualenv \ python3-venv \ + python-is-python3 \ rsync \ ssh \ vim-nox \ diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def index b746f92086..0044970b04 100644 --- a/tools/singularity/ubuntu20.04_gpu.def +++ b/tools/singularity/ubuntu20.04_gpu.def @@ -88,6 +88,7 @@ From: ubuntu:20.04 python3-setuptools \ python3-virtualenv \ python3-venv \ + python-is-python3 \ rsync \ ssh \ vim-nox \ diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def index c8680a16c7..42cc1ab6fa 100644 --- a/tools/singularity/ubuntu20.04_intel_opencl.def +++ b/tools/singularity/ubuntu20.04_intel_opencl.def @@ -53,6 +53,7 @@ From: ubuntu:20.04 python3-setuptools \ python3-virtualenv \ python3-venv \ + python-is-python3 \ rsync \ ssh \ vim-nox \ diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def index 3affc30b8b..aacaeec7b5 100644 --- a/tools/singularity/ubuntu20.04_nvidia.def +++ b/tools/singularity/ubuntu20.04_nvidia.def @@ -56,6 +56,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu20.04 python3-setuptools \ python3-virtualenv \ python3-venv \ + python-is-python3 \ rsync \ ssh \ vim-nox \ diff --git a/tools/singularity/ubuntu20.04_oneapi.def b/tools/singularity/ubuntu20.04_oneapi.def index 70d69c7d80..36677ec867 100644 --- a/tools/singularity/ubuntu20.04_oneapi.def +++ b/tools/singularity/ubuntu20.04_oneapi.def @@ -52,6 +52,7 @@ From: ubuntu:20.04 python3-setuptools \ python3-virtualenv \ python3-venv \ + python-is-python3 \ rsync \ ssh \ texlive \ diff --git a/tools/singularity/ubuntu22.04.def b/tools/singularity/ubuntu22.04.def index ef43347982..e14d448ce8 100644 --- a/tools/singularity/ubuntu22.04.def +++ b/tools/singularity/ubuntu22.04.def @@ -54,6 +54,7 @@ From: ubuntu:22.04 python3-setuptools \ python3-virtualenv \ python3-venv \ + python-is-python3 \ rsync \ ssh \ texlive \ From a377593d354f215cf2a87f26f84edb71b684d1a5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 Aug 2023 09:42:01 -0400 Subject: [PATCH 003/691] bugfix for pair style dpd/gpu from Trung --- lib/gpu/lal_dpd.cu | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd.cu b/lib/gpu/lal_dpd.cu index e9d3279378..c6fd4f0e46 100644 --- a/lib/gpu/lal_dpd.cu +++ b/lib/gpu/lal_dpd.cu @@ -301,9 +301,10 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; __local numtyp sp_sqrt[4]; - if (tid<4) + if (tid<4) { sp_lj[tid]=sp_lj_in[tid]; sp_sqrt[tid]=sp_sqrt_in[tid]; + } if (tid Date: Sat, 5 Aug 2023 18:33:03 -0400 Subject: [PATCH 004/691] disable MPI-IO based restart writing (for now) --- unittest/formats/test_file_operations.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index d48dee34b2..dcb11b5db7 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -324,7 +324,7 @@ TEST_F(FileOperationsTest, write_restart) command("write_restart multi-%.restart"); command("write_restart multi2-%.restart fileper 2"); command("write_restart multi3-%.restart nfile 1"); - if (Info::has_package("MPIIO")) command("write_restart test.restart.mpiio"); + // if (Info::has_package("MPIIO")) command("write_restart test.restart.mpiio"); END_HIDE_OUTPUT(); ASSERT_FILE_EXISTS("noinit.restart"); From 6313f2b55f1b2f1daaabc7d8def3fe4dd07dbc52 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 5 Aug 2023 20:48:03 -0400 Subject: [PATCH 005/691] disable *all* MPI-IO related testing --- unittest/formats/test_file_operations.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index dcb11b5db7..06b29d0189 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -336,18 +336,19 @@ TEST_F(FileOperationsTest, write_restart) ASSERT_FILE_EXISTS("multi2-0.restart"); ASSERT_FILE_EXISTS("multi3-base.restart"); ASSERT_FILE_EXISTS("multi3-0.restart"); +#if 0 if (Info::has_package("MPIIO")) { ASSERT_FILE_EXISTS("test.restart.mpiio"); } if (!Info::has_package("MPIIO")) { - TEST_FAILURE(".*ERROR: Writing to MPI-IO filename when MPIIO package is not inst.*", - command("write_restart test.restart.mpiio");); + TEST_FAILURE(".*ERROR: Writing to MPI-IO filename when MPIIO package is not inst.*", + command("write_restart test.restart.mpiio");); } else { - TEST_FAILURE(".*ERROR: Restart file MPI-IO output not allowed with % in filename.*", + TEST_FAILURE(".*ERROR: Restart file MPI-IO output not allowed with % in filename.*", command("write_restart test.restart-%.mpiio");); } - +#endif TEST_FAILURE(".*ERROR: Illegal write_restart command.*", command("write_restart");); TEST_FAILURE(".*ERROR: Unknown write_restart keyword: xxxx.*", command("write_restart test.restart xxxx");); @@ -401,7 +402,7 @@ TEST_F(FileOperationsTest, write_restart) delete_file("multi3-base.restart"); delete_file("multi3-0.restart"); delete_file("triclinic.restart"); - if (Info::has_package("MPIIO")) delete_file("test.restart.mpiio"); + //if (Info::has_package("MPIIO")) delete_file("test.restart.mpiio"); } TEST_F(FileOperationsTest, write_data) From bb439de7c44143fbb217b17822a37788dc3072d9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 4 Aug 2023 22:52:37 -0400 Subject: [PATCH 006/691] indexing bugfix for compute global/atom --- src/compute_global_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp index c2880763a3..f968d0c014 100644 --- a/src/compute_global_atom.cpp +++ b/src/compute_global_atom.cpp @@ -438,8 +438,8 @@ void ComputeGlobalAtom::compute_peratom() } } } + ++m; } - ++m; } /* ---------------------------------------------------------------------- From a2a7c2ff97f920a0d1bc3be7de10d87b53b64952 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 14 Aug 2023 11:54:22 -0400 Subject: [PATCH 007/691] fix duplicate implicit reference # Conflicts: # doc/src/Speed_kokkos.rst --- doc/src/Speed_kokkos.rst | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 8161e69a1c..edf98080bc 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -18,7 +18,7 @@ package was developed primarily by Christian Trott (Sandia) and Stan Moore (Sandia) with contributions of various styles by others, including Sikandar Mashayak (UIUC), Ray Shan (Sandia), and Dan Ibanez (Sandia). For more information on developing using Kokkos abstractions -see the Kokkos `Wiki `_. +see the `Kokkos Wiki `_. Kokkos currently provides support for 4 modes of execution (per MPI task). These are Serial (MPI-only for CPUs and Intel Phi), OpenMP @@ -29,11 +29,12 @@ produce an executable compatible with a specific hardware. .. admonition:: C++14 support :class: note - Kokkos requires using a compiler that supports the c++14 standard. For - some compilers, it may be necessary to add a flag to enable c++14 support. + Kokkos version 3.x requires using a compiler that supports the c++14 standard. + For some compilers, it may be necessary to add a flag to enable c++14 support. For example, the GNU compiler uses the -std=c++14 flag. For a list of - compilers that have been tested with the Kokkos library, see the Kokkos - `README `_. + compilers that have been tested with the Kokkos library, see the + `requirements document of the Kokkos Wiki + `_. .. admonition:: NVIDIA CUDA support :class: note From c42b34b0b21b7656fda87b056f680dcce0b9f6b6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 4 Aug 2023 13:27:01 -0400 Subject: [PATCH 008/691] clean up all created files --- unittest/formats/test_file_operations.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index 06b29d0189..08f2b05937 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -612,6 +612,10 @@ TEST_F(FileOperationsTest, read_data_fix) EXPECT_EQ(lmp->atom->tag[GETIDX(8)], 8); EXPECT_EQ(lmp->atom->tag[GETIDX(9)], 9); EXPECT_EQ(lmp->atom->tag[GETIDX(10)], 10); + + // clean up + delete_file("test_mol_id_merge.data"); + delete_file("test_mol_id.data"); } int main(int argc, char **argv) From 6ecbcbadcd2999dbd49052eb893defaca9b0c846 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 4 Aug 2023 08:02:06 -0400 Subject: [PATCH 009/691] flag if we are cross-compiling --- cmake/CMakeLists.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index d03a0611db..35632c56ba 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -900,6 +900,9 @@ message(STATUS "<<< Build configuration >>> Build type: ${LAMMPS_BUILD_TYPE} Install path: ${CMAKE_INSTALL_PREFIX} Generator: ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}") +if(CMAKE_CROSSCOMPILING) + message(STATUS "Cross compiling on ${CMAKE_HOST_SYSTEM}") +endif() ############################################################################### # Print package summary ############################################################################### From 76185b97a09a94547d7b512d7f9191e8aec58b00 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 4 Aug 2023 08:01:57 -0400 Subject: [PATCH 010/691] silence warning about a setting that was added to silence warnings --- cmake/CMakeLists.txt | 5 ----- 1 file changed, 5 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 35632c56ba..35abb6f743 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -12,11 +12,6 @@ endif() if(POLICY CMP0075) cmake_policy(SET CMP0075 NEW) endif() -# set policy to silence warnings about missing executable permissions in -# pythonx.y-config when cross-compiling. review occasionally if it may be set to NEW -if(POLICY CMP0109) - cmake_policy(SET CMP0109 OLD) -endif() # set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW if(POLICY CMP0135) cmake_policy(SET CMP0135 OLD) From e8caa6ff7b5c26714e808adf4ea7c78fce8e535f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 14 Aug 2023 15:13:43 -0400 Subject: [PATCH 011/691] update clang-format detection for compatibility with Debian --- cmake/Modules/FindClangFormat.cmake | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/FindClangFormat.cmake b/cmake/Modules/FindClangFormat.cmake index 80c3b0d0ae..3f0257f34f 100644 --- a/cmake/Modules/FindClangFormat.cmake +++ b/cmake/Modules/FindClangFormat.cmake @@ -1,5 +1,7 @@ # Find clang-format find_program(ClangFormat_EXECUTABLE NAMES clang-format + clang-format-17.0 + clang-format-16.0 clang-format-15.0 clang-format-14.0 clang-format-13.0 @@ -19,7 +21,7 @@ if(ClangFormat_EXECUTABLE) OUTPUT_VARIABLE clang_format_version ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) - if(clang_format_version MATCHES "^(Ubuntu |)clang-format version .*") + if(clang_format_version MATCHES "^(Ubuntu |Debian |)clang-format version .*") # Arch Linux output: # clang-format version 10.0.0 # @@ -32,9 +34,15 @@ if(ClangFormat_EXECUTABLE) # Ubuntu 22.04 LTS output: # Ubuntu clang-format version 14.0.0-1ubuntu1 # + # Debian 11 output: + # Debian clang-format version 11.0.1-2 + # + # Debian 12 output: + # Debian clang-format version 14.0.6 + # # Fedora 36 output: # clang-format version 14.0.5 (Fedora 14.0.5-1.fc36) - string(REGEX REPLACE "^(Ubuntu |)clang-format version ([0-9.]+).*" + string(REGEX REPLACE "^(Ubuntu |Debian |)clang-format version ([0-9.]+).*" "\\2" ClangFormat_VERSION "${clang_format_version}") From 5a663b2c0f8f2b8b2cef733424bfd4efdc690f28 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 15 Aug 2023 17:09:17 -0600 Subject: [PATCH 012/691] changes to make example script in ASPHERE/tri run --- examples/ASPHERE/tri/in.tri.srd | 18 +- .../ASPHERE/tri/log.15Aug23.tri.srd.g++.8 | 812 ++++++++++++++++++ examples/ASPHERE/tri/log.1Feb14.tri.srd.g++.8 | 243 ------ src/SRD/fix_srd.cpp | 3 +- 4 files changed, 822 insertions(+), 254 deletions(-) create mode 100644 examples/ASPHERE/tri/log.15Aug23.tri.srd.g++.8 delete mode 100644 examples/ASPHERE/tri/log.1Feb14.tri.srd.g++.8 diff --git a/examples/ASPHERE/tri/in.tri.srd b/examples/ASPHERE/tri/in.tri.srd index 9bfc9d7b65..7878b9ecc2 100644 --- a/examples/ASPHERE/tri/in.tri.srd +++ b/examples/ASPHERE/tri/in.tri.srd @@ -2,7 +2,7 @@ units lj atom_style tri -atom_modify first big +atom_modify first big map yes read_data data.tri.srd @@ -52,12 +52,12 @@ pair_coeff 1 2 0.0 1.0 0.0 timestep 0.001 -fix 1 big rigid molecule #langevin 1.0 1.0 0.1 12398 -fix 2 small srd 20 big 1.0 0.25 49894 & +fix 1 big rigid/small molecule #langevin 1.0 1.0 0.1 12398 +fix 2 small srd 20 big 1.0 1.0 49894 & search 0.2 cubic warn 0.0001 shift yes 49829 & - overlap yes collision noslip + overlap yes collision noslip inside ignore -fix 3 all deform 1 x scale 0.6 y scale 0.6 z scale 0.6 +fix 3 all deform 1 x scale 0.8 y scale 0.8 z scale 0.8 # diagnostics @@ -73,8 +73,8 @@ compute 2 all ke compute 3 all pe variable toteng equal (c_1+c_2+c_3)/atoms -thermo 1000 -thermo_style custom step f_1 c_tsmall f_2[9] temp press +thermo 100 +thermo_style custom step f_1 c_tsmall temp press f_2[9] f_2[4] thermo_modify temp tbig compute 10 all property/atom corner1x corner1y corner1z & @@ -93,9 +93,9 @@ unfix 3 change_box all triclinic -fix 2 small srd 20 big 1.0 0.25 49894 & +fix 2 small srd 20 big 1.0 1.0 49894 & search 0.2 cubic warn 0.0001 shift yes 49829 & - overlap yes collision noslip tstat yes + overlap yes collision noslip tstat yes inside ignore #dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz #dump 2 all custom 500 dump2.tri.srd id type & diff --git a/examples/ASPHERE/tri/log.15Aug23.tri.srd.g++.8 b/examples/ASPHERE/tri/log.15Aug23.tri.srd.g++.8 new file mode 100644 index 0000000000..6103a5c9c9 --- /dev/null +++ b/examples/ASPHERE/tri/log.15Aug23.tri.srd.g++.8 @@ -0,0 +1,812 @@ +LAMMPS (2 Aug 2023 - Development - patch_2Aug2023-114-gdad8081d55-modified) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:537) +# Aspherical shear demo - 3d triangle boxes, solvated by SRD particles + +units lj +atom_style tri +atom_modify first big map yes + +read_data data.tri.srd +Reading data file ... + orthogonal box = (-8.4373405 -8.4373405 -8.4373405) to (8.4373405 8.4373405 8.4373405) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 1500 atoms + 1500 triangles + read_data CPU = 0.007 seconds + +# add small particles as hi density lattice + +lattice sc 0.4 +Lattice spacing in x,y,z = 1.3572088 1.3572088 1.3572088 +region box block INF INF INF INF INF INF +lattice sc 20.0 +Lattice spacing in x,y,z = 0.36840315 0.36840315 0.36840315 +create_atoms 2 region box +Created 91125 atoms + using lattice units in orthogonal box = (-8.4373405 -8.4373405 -8.4373405) to (8.4373405 8.4373405 8.4373405) + create_atoms CPU = 0.002 seconds + +group big type 1 +1500 atoms in group big +group small type 2 +91125 atoms in group small +set group small mass 0.01 +Setting atom values ... + 91125 settings made for mass + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 1.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 + +delete_atoms overlap 1.5 small big +System init for delete_atoms ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.8 + ghost atom cutoff = 1.8 + binsize = 0.9, bins = 19 19 19 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:312) +Deleted 76354 atoms, new total = 16271 + +# SRD run + +reset_timestep 0 + +velocity small create 1.44 87287 loop geom + +neighbor 0.3 multi +neigh_modify delay 0 every 1 check yes +neigh_modify exclude molecule/intra big include big + +comm_modify mode multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style tri/lj 3.5 +pair_coeff 1 1 0.1 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +# use fix SRD to push small particles out from inside big ones +# if comment out, big particles won't see SRD particles + +timestep 0.001 + +fix 1 big rigid/small molecule #langevin 1.0 1.0 0.1 12398 + create bodies CPU = 0.000 seconds + 125 rigid bodies with 1500 atoms + 1.8601881 = max distance from body owner to body atom +fix 2 small srd 20 big 1.0 1.0 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip inside ignore + +fix 3 all deform 1 x scale 0.8 y scale 0.8 z scale 0.8 + +# diagnostics + +compute tsmall small temp/deform +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) + +compute_modify tbig extra/dof -4500 + +compute 1 big erotate/asphere +compute 2 all ke +compute 3 all pe +variable toteng equal (c_1+c_2+c_3)/atoms + +thermo 100 +thermo_style custom step f_1 c_tsmall temp press f_2[9] f_2[4] +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:527) + +compute 10 all property/atom corner1x corner1y corner1z corner2x corner2y corner2z corner3x corner3y corner3z + +#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump1.tri.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] c_10[5] c_10[6] # c_10[7] c_10[8] c_10[9] + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +- fix srd command: doi:10.1063/1.3419070 + +@Article{Petersen10, + author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and + G. S. Grest and in 't Veld, P. J. and P. R. Schunk}, + title = {Mesoscale Hydrodynamics via Stochastic Rotation + Dynamics: Comparison with {L}ennard-{J}ones Fluid}, + journal = {J.~Chem.\ Phys.}, + year = 2010, + volume = 132, + pages = 174106 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Using compute temp/deform with inconsistent fix deform remap option (../compute_temp_deform.cpp:71) +WARNING: Using fix srd with box deformation but no SRD thermostat (../fix_srd.cpp:405) +SRD info: + SRD/big particles = 14771 1500 + big particle diameter max/min = 2.9202881 0.87320391 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 17 17 17 + SRD grid size: request, actual (xyz) = 1, 0.99262829 0.99262829 0.99262829 + SRD per actual grid cell = -3.9971745 + SRD viscosity = -34.162587 + big/SRD mass density ratio = -3.3753691 +WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2805) +WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2826) +WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2828) + # of rescaled SRD velocities = 0 + ave/max small velocity = 19.970837 35.150443 + ave/max big velocity = 0 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.8 + ghost atom cutoff = 3.8 + binsize = 16.874681, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tri/lj, perpetual + attributes: half, newton on + pair build: half/multi/newton + stencil: half/multi/3d + bin: multi +Per MPI rank memory allocation (min/avg/max) = 125.9 | 126.4 | 126.7 Mbytes + Step f_1 c_tsmall Temp Press f_2[9] f_2[4] + 0 0 1.4401779 0 -0.15917996 0 0 + 100 0.36662911 1.1475389 0.24585067 1.0290503 1.1382325 18 + 200 0.73133134 1.0558153 0.49986673 0.73932383 1.049638 34 + 300 1.1229361 1.0218621 0.82641583 0.7589689 1.0205369 40 + 400 1.5826262 0.99541508 1.2201293 0.69171726 0.99190857 52 + 500 1.8834563 0.99351667 1.4778822 1.0147794 1.0005581 63 + 600 2.4225372 0.98954834 1.8740966 1.1362893 0.99760042 61 + 700 3.0172772 0.99153625 2.3351502 1.3284877 0.98731355 39 + 800 3.5307913 1.0012521 2.6477224 1.1404922 0.9846605 52 + 900 3.757064 0.99743944 2.7220653 1.4078087 0.97538456 55 + 1000 4.3165268 1.002214 3.055501 1.2252972 0.99123745 63 + 1100 4.2796945 1.0075233 3.1022956 1.1893685 1.0139864 69 + 1200 4.3719315 1.0037271 3.0054509 1.3886162 1.002661 64 + 1300 4.5628012 0.99368316 3.2690604 1.3621012 0.9810568 56 + 1400 4.6954389 0.99365088 3.1940001 1.8485712 0.99571089 71 + 1500 5.0270163 0.99455258 3.4120396 1.5992539 0.98294263 77 + 1600 5.5897797 1.0021621 3.647347 1.7796904 0.98967622 66 + 1700 5.5330194 1.0130853 3.6407996 1.8005429 1.0068955 62 + 1800 5.3606928 1.0090284 3.5863618 1.3308757 1.0214092 59 + 1900 5.6086195 1.0071865 3.7427101 1.5296314 0.99886937 55 + 2000 5.3726474 1.0064207 3.603621 1.9473142 0.99999816 54 + 2100 5.836183 1.0124553 3.7321841 1.7889397 1.0188986 59 + 2200 5.5090061 1.0113832 3.5884963 1.6617781 1.0071583 59 + 2300 5.4011211 1.0095947 3.520406 1.8937582 0.99689983 61 + 2400 5.2219281 1.0053246 3.3699458 1.7231672 0.99899754 59 + 2500 5.7695275 1.0141459 3.6211469 1.7767598 1.0143133 65 + 2600 5.4206253 1.0182828 3.521774 2.0800518 1.0081603 70 + 2700 5.1401099 1.0085209 3.4200563 2.4019836 1.0107652 59 + 2800 6.5420721 1.0159876 4.1996904 1.863842 1.0160738 61 + 2900 5.9082962 1.0106921 3.7223419 2.0586998 1.0073885 67 + 3000 5.6556123 1.0099021 3.6768976 1.921987 1.0068962 76 + 3100 5.2913762 1.0008567 3.4103831 1.9831969 0.99187526 80 + 3200 5.1032361 0.99756662 3.1967156 2.2448433 0.99743574 93 + 3300 5.2622386 1.0024934 3.3325614 2.0078097 1.0047789 86 + 3400 5.1247527 0.99810102 3.1363556 1.8907269 0.98936508 82 + 3500 4.9424333 1.0009344 3.2153968 1.9002728 0.99161849 71 + 3600 5.1243735 1.0037377 3.3117313 2.1267438 1.0078943 65 + 3700 5.5045819 1.0006119 3.5686193 2.3466538 0.99876164 68 + 3800 5.5355384 1.0022639 3.6701457 2.0383269 1.0008683 76 + 3900 6.4915796 1.0137733 4.3225864 2.6996933 1.0064787 79 + 4000 6.6631737 1.0236248 4.3057163 2.6352666 1.0255232 75 + 4100 6.2999507 1.0263876 4.0101385 2.5479077 1.0168303 79 + 4200 6.7902489 1.0247392 4.4616158 2.4926177 1.0191403 91 + 4300 6.505908 1.0182073 4.0675428 2.168754 1.0177101 74 + 4400 5.9554283 1.0115938 3.5787297 2.9258144 1.0133896 72 + 4500 6.2276609 1.0202416 3.8211204 2.5308249 1.0174385 74 + 4600 6.0485727 1.0195757 3.8217434 2.6421797 1.0201441 78 + 4700 6.511063 1.0220764 3.933486 2.8591093 1.0147269 83 + 4800 6.9478172 1.0106414 4.345402 3.3257663 1.00469 85 + 4900 6.7547045 1.0211842 4.1874576 3.6503845 1.022873 94 + 5000 7.2603949 1.0234313 4.5393985 3.4667806 1.0222306 105 + 5100 7.1899652 1.0256566 4.5421834 3.8137207 1.0317242 99 + 5200 7.1960739 1.026746 4.4288606 3.5523675 1.0242269 97 + 5300 7.1294458 1.017883 4.5799808 3.3917274 1.0145317 99 + 5400 6.2810892 1.0291953 4.0109229 2.8604571 1.0289438 97 + 5500 6.15246 1.0288734 3.8714587 3.2760394 1.0210757 89 + 5600 6.5860526 1.0192882 4.0272883 3.3124298 1.0096258 93 + 5700 7.0296116 1.0097293 4.2652722 3.6049788 1.012463 82 + 5800 6.8372302 1.0140065 4.2205065 4.3686183 1.0088542 93 + 5900 7.8887098 1.0090612 4.9724078 4.457317 1.0045137 92 + 6000 10.120663 1.0312443 6.3025192 4.72018 1.0374722 91 + 6100 9.1318265 1.0304199 5.7084296 4.244548 1.0259056 97 + 6200 8.9758903 1.0295285 5.1842704 4.870955 1.0178851 95 + 6300 9.0088218 1.022484 5.3742805 5.1554352 1.0138365 101 + 6400 10.470322 1.0287848 6.4602103 4.5461489 1.0335978 105 + 6500 11.100779 1.0347405 6.9630121 4.9840664 1.0339044 99 + 6600 10.139333 1.0476079 6.4284839 4.5523893 1.0433517 104 + 6700 8.9706766 1.0386262 5.8387485 4.247024 1.0408151 101 + 6800 7.7799532 1.0362651 4.9946283 4.6093924 1.0274763 102 + 6900 8.0866551 1.0337743 4.9942769 4.1679939 1.0454805 102 + 7000 8.0224277 1.0193598 4.9380527 3.9173115 1.0185001 109 + 7100 7.8361001 1.0211143 4.872673 5.3471479 1.024779 110 + 7200 7.8542147 1.0057183 4.8666653 4.668317 0.99980296 122 + 7300 7.9313852 1.0159181 5.0062527 4.1410294 1.0195705 114 + 7400 7.2769846 1.0155245 4.6349779 4.9138895 1.0005886 119 + 7500 7.5974523 1.0196295 4.7918247 4.2525935 1.0211412 124 + 7600 6.7835063 1.0203187 4.2674694 4.9251624 1.0218296 113 + 7700 6.4039017 1.0119494 4.1086667 5.5240525 1.0078246 118 + 7800 7.0715134 1.0149015 4.2450776 4.8796778 1.0164737 125 + 7900 6.3626535 1.02294 4.202778 4.482164 1.0235878 136 + 8000 6.2423869 1.0212553 4.0460303 5.2753307 1.0124884 132 + 8100 6.550891 1.0223318 4.2993545 5.2634985 1.0163244 143 + 8200 6.9122202 1.008347 4.3551124 5.4108909 1.0084913 142 + 8300 6.9104634 1.0103936 4.4622206 5.6762373 0.99559355 143 + 8400 6.4918879 1.0084381 4.1050732 5.8389788 1.0036021 135 + 8500 7.4377218 1.0216662 4.5229841 5.5431311 1.0260799 123 + 8600 7.572198 1.0228381 4.9058913 7.1028185 1.0015164 116 + 8700 8.204675 1.03457 5.2231696 6.4790244 1.0214635 132 + 8800 8.3118914 1.0381333 5.1795799 6.7437722 1.0290086 132 + 8900 8.2559198 1.0268665 5.218352 7.2191395 1.019804 138 + 9000 8.0403128 1.0339414 4.9310394 6.4942331 1.041527 156 + 9100 7.1773079 1.0397062 4.4993688 7.0272109 1.0388012 167 + 9200 7.1793935 1.0373589 4.3481663 7.4894459 1.0078785 157 + 9300 8.3705146 1.0248112 5.1036971 8.2173072 1.010168 156 + 9400 9.4935002 1.0252907 5.7846951 9.7466018 1.028941 170 + 9500 9.5208037 1.0371093 5.9635099 7.6444933 1.022673 165 + 9600 8.9992217 1.0292895 5.6224192 8.8071452 1.0101362 169 + 9700 8.682661 1.0422224 5.3997636 8.6827834 1.0337928 149 + 9800 7.6191562 1.0350948 4.7198842 8.6125595 1.0300395 151 + 9900 8.0910913 1.0319432 4.8843183 7.9013334 1.0272495 167 + 10000 7.4438347 1.0186098 4.7184985 8.999795 0.99762661 177 +Loop time of 162.325 on 8 procs for 10000 steps with 16271 atoms + +Performance: 5322.658 tau/day, 61.605 timesteps/s, 1.002 Matom-step/s +99.3% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 33.647 | 64.106 | 79.639 | 169.5 | 39.49 +Neigh | 0.30808 | 0.44033 | 0.50863 | 9.8 | 0.27 +Comm | 26.611 | 43.438 | 74.998 | 215.7 | 26.76 +Output | 0.0072573 | 0.0087791 | 0.0097993 | 0.9 | 0.01 +Modify | 53.171 | 54.121 | 55.362 | 12.3 | 33.34 +Other | | 0.2104 | | | 0.13 + +Nlocal: 2033.88 ave 2601 max 1413 min +Histogram: 1 2 0 0 0 0 2 1 1 1 +Nghost: 1647.25 ave 1714 max 1617 min +Histogram: 4 0 1 0 0 1 1 0 0 1 +Neighs: 12482.8 ave 17009 max 8679 min +Histogram: 1 1 1 0 1 1 2 0 0 1 + +Total # of neighbors = 99862 +Ave neighs/atom = 6.1374224 +Neighbor list builds = 562 +Dangerous builds = 0 + +#undump 1 +#undump 2 +unfix 3 + +change_box all triclinic +Changing box ... + triclinic box = (-6.7498724 -6.7498724 -6.7498724) to (6.7498724 6.7498724 6.7498724) with tilt (0 0 0) + +fix 2 small srd 20 big 1.0 1.0 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip tstat yes inside ignore + +#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump2.tri.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] c_10[5] c_10[6] # c_10[7] c_10[8] c_10[9] + +fix 3 all deform 1 xy erate 0.05 units box remap v + +run 40000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +SRD info: + SRD/big particles = 14771 1500 + big particle diameter max/min = 2.9202881 0.87320391 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 13 13 13 + SRD grid size: request, actual (xyz) = 1, 1.0384419 1.0384419 1.0384419 + SRD per actual grid cell = -2.775698 + SRD viscosity = -12.180602 + big/SRD mass density ratio = -5.5653033 +WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2805) +WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2826) +WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2828) + # of rescaled SRD velocities = 1 + ave/max small velocity = 16.14994 40 + ave/max big velocity = 1.6952661 5.2200074 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.8 + ghost atom cutoff = 3.8 + binsize = 13.499745, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tri/lj, perpetual + attributes: half, newton on + pair build: half/multi/newton/tri + stencil: half/multi/3d/tri + bin: multi +Per MPI rank memory allocation (min/avg/max) = 106.9 | 107.5 | 107.7 Mbytes + Step f_1 c_tsmall Temp Press f_2[9] f_2[4] + 10000 7.4438347 1.0189789 4.7184481 7.9505614 0 0 + 10100 7.0770142 1.0021471 4.4491455 6.606701 1 141 + 10200 6.7628072 1.002308 4.152988 8.5190386 1 125 + 10300 6.5333319 1.0007472 4.1295404 8.2341747 1 109 + 10400 6.3237519 1.0024029 3.8636034 9.4058128 1 95 + 10500 6.6411054 1.0026261 4.2975997 7.6122304 1 82 + 10600 5.7470775 1.0004827 3.7959947 7.3091777 1 67 + 10700 5.9744919 1.0014977 3.6885649 7.5517197 1 59 + 10800 5.8028731 1.0029627 3.7553961 6.2787087 1 49 + 10900 5.3755286 1.0019318 3.5334739 7.1318348 1 41 + 11000 5.3915962 1.001463 3.483172 7.6362496 1 40 + 11100 5.8683672 1.0022459 3.6697589 6.9711866 1 33 + 11200 5.4351801 0.99956703 3.4548447 7.0745257 1 29 + 11300 4.9397513 1.0008287 3.1990325 6.0917337 1 27 + 11400 4.9159845 1.0017862 3.0005677 7.653817 1 26 + 11500 4.9243103 1.0013135 3.1799841 7.744414 1 23 + 11600 5.2036357 1.0017984 3.2963749 7.540477 1 22 + 11700 4.8991892 1.0020757 3.1773032 8.7218471 1 27 + 11800 4.9489399 1.003438 3.1679764 7.1605486 1 26 + 11900 4.82398 1.0019946 3.1939566 7.1397869 1 21 + 12000 4.3531411 1.000532 2.8321416 7.6672501 1 23 + 12100 4.8226081 1.0018898 3.0382137 6.8343432 1 25 + 12200 4.7456418 1.0032116 2.9186038 7.3067818 1 20 + 12300 4.4280468 1.0005857 2.734593 8.0365684 1 22 + 12400 4.7311239 1.0000982 2.8898839 7.9231831 1 22 + 12500 4.7261054 1.0016127 2.9090517 7.6085854 1 24 + 12600 4.7719025 1.0016702 2.9736761 7.6101796 1 26 + 12700 4.386248 1.001394 2.8508378 6.4765102 1 28 + 12800 4.3313538 1.0019737 2.6258221 6.3164681 1 19 + 12900 4.2219861 1.0007469 2.5345699 7.0901077 1 22 + 13000 4.1775643 1.0011891 2.5807017 7.3579938 1 25 + 13100 4.3060837 1.0008671 2.5974066 6.9301328 1 22 + 13200 4.3529062 0.99996469 2.7571632 6.7806287 1 21 + 13300 4.2178709 1.000673 2.7819091 7.6449064 1 18 + 13400 4.2714169 1.0021294 2.7280794 8.0986691 1 18 + 13500 4.3430969 1.0037732 2.6768429 8.1267941 1 18 + 13600 4.3664374 1.0016083 2.6470186 6.2797727 1 20 + 13700 4.4904769 1.0008993 2.7885718 7.7410193 1 22 + 13800 4.2966193 1.001532 2.73862 7.9651302 1 21 + 13900 4.4003185 1.0009984 2.7484129 8.7160439 1 24 + 14000 4.5948292 1.0011748 2.9051777 7.842121 1 22 + 14100 4.6901122 1.0001265 2.9404111 8.9953816 1 20 + 14200 4.8517518 0.99998743 2.9647625 6.6450509 1 22 + 14300 4.889628 1.0018051 3.0891097 7.2671824 1 20 + 14400 4.578862 1.0010629 2.8239776 6.1317183 1 23 + 14500 4.0865406 1.0013917 2.5119661 6.864665 1 19 + 14600 4.30688 1.0009041 2.6817814 6.9007433 1 18 + 14700 4.1295726 1.002342 2.6032093 7.1441648 1 15 + 14800 4.2176021 1.0015157 2.7332903 6.8394683 1 16 + 14900 4.2012664 0.99986345 2.6498409 7.4568241 1 15 + 15000 4.6124269 1.0014751 2.9584178 7.9341875 1 16 + 15100 4.947327 1.0010615 3.0784409 7.6241305 1 21 + 15200 5.253281 1.002095 3.3093754 8.1872718 1 25 + 15300 5.2642369 1.0017799 3.1511136 7.4668389 1 25 + 15400 5.1967916 1.0029407 3.247548 8.0840111 1 23 + 15500 5.7465412 1.001896 3.468834 9.5990471 1 15 + 15600 6.2245772 1.0021086 3.6127689 7.8242016 1 19 + 15700 5.5626191 0.99984979 3.3893723 7.8124588 1 20 + 15800 5.5945727 1.0010291 3.3442448 7.0116922 1 17 + 15900 5.4450219 1.0006248 3.3132381 8.4803413 1 15 + 16000 5.7800459 1.001449 3.5002534 8.7989456 1 19 + 16100 6.1168718 1.0008109 3.8081142 8.0119729 1 18 + 16200 5.4901649 1.0020643 3.3673653 7.3483134 1 17 + 16300 5.4051694 1.0015652 3.3560012 7.4641983 1 19 + 16400 5.4237612 1.0012686 3.3816406 7.3845086 1 14 + 16500 5.1935593 1.001754 3.3340381 7.8607712 1 16 + 16600 5.539343 1.0021073 3.4164309 8.1541097 1 12 + 16700 5.8922923 1.0013792 3.553426 7.5220576 1 14 + 16800 5.956937 1.0005959 3.7630589 8.7417987 1 13 + 16900 5.469721 1.0016219 3.5531223 8.6721994 1 13 + 17000 5.3110154 1.001142 3.4167244 7.4644182 1 15 + 17100 5.9226035 0.99918238 4.0244287 6.5172028 1 16 + 17200 5.4897042 0.99981565 3.4350691 5.6840394 1 20 + 17300 5.4302636 1.0021571 3.421473 6.4317025 1 21 + 17400 5.5559131 1.0013807 3.4951403 6.874191 1 24 + 17500 5.4068006 1.0010448 3.4506835 7.7069504 1 22 + 17600 4.9283792 1.0007628 3.1736308 7.3098058 1 20 + 17700 4.9319722 0.99935896 3.0956257 8.2120111 1 15 + 17800 4.6842391 1.00037 2.9602433 7.4116352 1 17 + 17900 4.7714682 1.0009332 2.9666778 7.5925131 1 17 + 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46500 7.3564658 1.0006114 4.6762189 7.34947 1 26 + 46600 7.2261291 1.0005569 4.4751221 6.5847138 1 27 + 46700 7.2943203 1.0020164 4.3335327 7.7296507 1 25 + 46800 8.5849411 1.0014634 5.4501531 9.0933014 1 25 + 46900 10.176752 1.0023799 6.0456779 9.4050423 1 16 + 47000 9.1913098 1.0029076 5.7577256 9.1826215 1 22 + 47100 9.5479771 1.0022102 6.1100973 8.9440056 1 28 + 47200 9.9944172 1.0004924 6.3649417 9.1507264 1 25 + 47300 9.3543283 1.0013246 6.0873147 10.41657 1 24 + 47400 8.594101 1.0020068 5.6864295 9.2388304 1 24 + 47500 9.3191964 1.002411 6.0537511 9.3506828 1 23 + 47600 8.1615734 1.001364 5.3757905 10.303962 1 30 + 47700 8.3615046 1.0003075 5.2727936 9.3162209 1 32 + 47800 8.3566467 1.0026031 5.4379524 7.7644422 1 33 + 47900 8.4062556 1.0006471 5.3098736 8.0181121 1 33 + 48000 8.2233307 1.0012304 4.9650027 9.2644288 1 34 + 48100 8.4495256 1.000088 4.9940422 10.01023 1 27 + 48200 8.8068097 1.0014275 5.4732649 8.410093 1 31 + 48300 8.0008187 1.0017459 4.7732764 9.25726 1 27 + 48400 7.7242529 1.0026909 4.9084505 8.7147295 1 30 + 48500 8.3752816 1.001333 5.1071228 8.2267308 1 32 + 48600 9.0777805 1.0019328 5.7331841 9.6679383 1 29 + 48700 9.3623061 1.0001767 5.7117062 8.396895 1 25 + 48800 8.1186637 1.0013185 5.2697427 8.6058372 1 27 + 48900 7.3685497 1.0007173 4.6097553 7.8047228 1 24 + 49000 7.1661421 1.0023152 4.5389038 8.8759552 1 22 + 49100 6.9857144 1.0016394 4.6489319 8.2022359 1 24 + 49200 6.7160336 1.0018413 4.2488082 8.3393245 1 25 + 49300 7.9703755 1.0010628 5.2328567 7.968278 1 28 + 49400 8.2628465 1.0010877 5.2292977 8.0196533 1 27 + 49500 8.1436558 1.0015175 5.0344712 8.0712037 1 30 + 49600 8.5182498 1.0021589 5.1029028 8.6869789 1 28 + 49700 8.3604444 1.0015016 5.0333696 9.4861656 1 25 + 49800 7.336335 1.0020055 4.6365173 8.7210022 1 30 + 49900 7.432996 1.0016415 4.7090587 8.7033033 1 29 + 50000 7.4937053 1.001014 4.7212573 9.0890363 1 29 +Loop time of 999.576 on 8 procs for 40000 steps with 16271 atoms + +Performance: 3457.466 tau/day, 40.017 timesteps/s, 651.116 katom-step/s +99.3% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 293.48 | 403.7 | 545.29 | 357.5 | 40.39 +Neigh | 2.4176 | 3.2721 | 3.8303 | 25.2 | 0.33 +Comm | 163.58 | 305.88 | 419.83 | 416.7 | 30.60 +Output | 0.032483 | 0.034794 | 0.040514 | 1.2 | 0.00 +Modify | 281.15 | 285.67 | 293.8 | 24.3 | 28.58 +Other | | 1.023 | | | 0.10 + +Nlocal: 2033.88 ave 2657 max 1198 min +Histogram: 2 0 0 0 0 2 1 0 1 2 +Nghost: 1628.12 ave 1719 max 1569 min +Histogram: 2 0 1 1 2 1 0 0 0 1 +Neighs: 13566 ave 18212 max 8488 min +Histogram: 1 0 0 1 2 1 2 0 0 1 + +Total # of neighbors = 108528 +Ave neighs/atom = 6.6700264 +Neighbor list builds = 2447 +Dangerous builds = 2 +Total wall time: 0:19:22 diff --git a/examples/ASPHERE/tri/log.1Feb14.tri.srd.g++.8 b/examples/ASPHERE/tri/log.1Feb14.tri.srd.g++.8 deleted file mode 100644 index 135eecb1e5..0000000000 --- a/examples/ASPHERE/tri/log.1Feb14.tri.srd.g++.8 +++ /dev/null @@ -1,243 +0,0 @@ -LAMMPS (1 Feb 2014) -# Aspherical shear demo - 3d triangle boxes, solvated by SRD particles - -units lj -atom_style tri -atom_modify first big - -read_data data.tri.srd - orthogonal box = (-8.43734 -8.43734 -8.43734) to (8.43734 8.43734 8.43734) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 1500 atoms - 1500 triangles - -# add small particles as hi density lattice - -lattice sc 0.4 -Lattice spacing in x,y,z = 1.35721 1.35721 1.35721 -region box block INF INF INF INF INF INF -lattice sc 20.0 -Lattice spacing in x,y,z = 0.368403 0.368403 0.368403 -create_atoms 2 region box -Created 91125 atoms - -group big type 1 -1500 atoms in group big -group small type 2 -91125 atoms in group small -set group small mass 0.01 - 91125 settings made for mass - -# delete overlaps -# must set 1-2 cutoff to non-zero value - -pair_style lj/cut 1.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 - -delete_atoms overlap 1.5 small big -Deleted 76354 atoms, new total = 16271 - -# SRD run - -reset_timestep 0 - -velocity small create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes -neigh_modify exclude molecule big include big - -communicate multi group big vel yes -neigh_modify include big - -# no pairwise interactions with small particles - -pair_style tri/lj 3.5 -pair_coeff 1 1 0.1 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -# use fix SRD to push small particles out from inside big ones -# if comment out, big particles won't see SRD particles - -timestep 0.001 - -fix 1 big rigid molecule #langevin 1.0 1.0 0.1 12398 -125 rigid bodies with 1500 atoms -fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip - -fix 3 all deform 1 x scale 0.6 y scale 0.6 z scale 0.6 - -# diagnostics - -compute tsmall small temp/deform -compute tbig big temp -variable pebig equal pe*atoms/count(big) -variable ebig equal etotal*atoms/count(big) - -compute 1 big erotate/asphere -compute 2 all ke -compute 3 all pe -variable toteng equal (c_1+c_2+c_3)/atoms - -thermo 1000 -thermo_style custom step f_1 c_tsmall f_2[9] temp press -thermo_modify temp tbig -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) - -compute 10 all property/atom corner1x corner1y corner1z corner2x corner2y corner2z corner3x corner3y corner3z - -#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz -#dump 2 all custom 500 dump1.tri.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] c_10[5] c_10[6] # c_10[7] c_10[8] c_10[9] - -run 10000 -WARNING: Using fix srd with box deformation but no SRD thermostat (../fix_srd.cpp:385) -SRD info: - SRD/big particles = 14771 1500 - big particle diameter max/min = 1.46014 0.436602 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 67 67 67 - SRD grid size: request, actual (xyz) = 0.25, 0.251861 0.251861 0.251861 - SRD per actual grid cell = 0.0647662 - SRD viscosity = -1.09837 - big/SRD mass density ratio = 24.668 -WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853) -WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875) -WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2877) - # of rescaled SRD velocities = 0 - ave/max small velocity = 19.9708 35.1504 - ave/max big velocity = 0 0 -WARNING: Using compute temp/deform with inconsistent fix deform remap option (../compute_temp_deform.cpp:76) -Memory usage per processor = 116.135 Mbytes -Step 1 tsmall 2[9] Temp Press - 0 0 1.4405441 0 0 -0.15917996 - 1000 1.0535509 1.1241378 1.1224038 0 0.15526438 - 2000 2.4635987 1.0240667 0.94231519 0 0.011069846 - 3000 3.1093028 1.0070585 1.0176028 0 0.34124888 - 4000 2.9524179 1.0101774 1.0311733 0 -0.22118101 - 5000 2.9175438 1.0109144 1.0284445 0 0.1839507 - 6000 3.3200928 0.99108983 0.95968219 0 1.0229339 - 7000 3.3020156 0.99661428 0.98000621 0 2.3333851 - 8000 4.1500999 0.99129645 0.99723707 0 4.3054414 - 9000 6.537028 1.0074533 1.0251098 0 18.782913 - 10000 16.233245 1.0145766 1.0219787 0 147.83787 -Loop time of 228.558 on 8 procs for 10000 steps with 16271 atoms - -Pair time (%) = 145.018 (63.4492) -Neigh time (%) = 32.6283 (14.2757) -Comm time (%) = 43.3283 (18.9572) -Outpt time (%) = 0.000848889 (0.00037141) -Other time (%) = 7.58254 (3.31755) - -Nlocal: 2033.88 ave 2092 max 1902 min -Histogram: 1 0 0 0 1 1 0 1 1 3 -Nghost: 2805 ave 2855 max 2751 min -Histogram: 1 0 2 1 0 0 0 2 1 1 -Neighs: 30026.5 ave 38700 max 24367 min -Histogram: 1 0 2 1 3 0 0 0 0 1 - -Total # of neighbors = 240212 -Ave neighs/atom = 14.7632 -Neighbor list builds = 501 -Dangerous builds = 0 - -#undump 1 -#undump 2 -unfix 3 - -change_box all triclinic - triclinic box = (-5.0624 -5.0624 -5.0624) to (5.0624 5.0624 5.0624) with tilt (0 0 0) - -fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip tstat yes - -#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz -#dump 2 all custom 500 dump2.tri.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] c_10[5] c_10[6] # c_10[7] c_10[8] c_10[9] - -fix 3 all deform 1 xy erate 0.05 units box remap v - -run 40000 -SRD info: - SRD/big particles = 14771 1500 - big particle diameter max/min = 1.46014 0.436602 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 40 40 40 - SRD grid size: request, actual (xyz) = 0.25, 0.25312 0.25312 0.25312 - SRD per actual grid cell = -1.93929 - SRD viscosity = -0.36972 - big/SRD mass density ratio = -0.836253 -WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853) -WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875) -WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2877) - # of rescaled SRD velocities = 1 - ave/max small velocity = 16.0639 40 - ave/max big velocity = 2.05735 6.73052 -Memory usage per processor = 65.2471 Mbytes -Step 1 tsmall 2[9] Temp Press - 10000 16.233245 1.0144194 0 0 146.27032 - 11000 17.301043 1.0619209 1 0 84.226323 - 12000 13.481177 1.063945 1 0 80.42834 - 13000 12.616615 1.0536125 1 0 68.365053 - 14000 12.16592 1.0581344 1 0 59.709941 - 15000 10.811557 1.0650453 1 0 59.869798 - 16000 9.9303081 1.0641012 1 0 59.289126 - 17000 10.452639 1.0589904 1 0 52.680235 - 18000 9.2488947 1.0556713 1 0 51.044123 - 19000 8.7179788 1.0566791 1 0 50.927924 - 20000 7.8641299 1.0668891 1 0 53.961014 - 21000 8.4333975 1.0628003 1 0 54.677068 - 22000 8.554623 1.0591872 1 0 51.784737 - 23000 7.895462 1.0598512 1 0 53.26885 - 24000 7.7014869 1.055569 1 0 54.236941 - 25000 7.508138 1.0581539 1 0 53.297709 - 26000 8.0707381 1.0586451 1 0 51.411341 - 27000 8.224223 1.0585509 1 0 52.775784 - 28000 8.8720461 1.0648837 1 0 49.681447 - 29000 8.503895 1.0538278 1 0 52.478556 - 30000 8.2272425 1.0625583 1 0 52.795709 - 31000 8.4626161 1.0599557 1 0 52.905343 - 32000 7.7410527 1.0587681 1 0 57.464472 - 33000 7.2765481 1.0677531 1 0 59.46728 - 34000 7.036016 1.0640728 1 0 60.636828 - 35000 8.497203 1.0577458 1 0 55.257312 - 36000 8.9218761 1.0585038 1 0 55.668201 - 37000 8.0469115 1.0561193 1 0 58.711565 - 38000 8.6456966 1.0663818 1 0 53.691658 - 39000 8.566667 1.0616928 1 0 52.866468 - 40000 7.7081259 1.0577046 1 0 54.105829 - 41000 7.4051952 1.0570277 1 0 56.094997 - 42000 7.331432 1.0632261 1 0 55.661067 - 43000 7.5587053 1.0602077 1 0 54.30762 - 44000 7.4521497 1.0594391 1 0 52.993548 - 45000 7.6234559 1.0641992 1 0 53.352202 - 46000 8.0659693 1.0609367 1 0 50.302682 - 47000 7.5227882 1.0563543 1 0 50.43551 - 48000 8.0798684 1.0628968 1 0 48.419201 - 49000 7.130784 1.0594143 1 0 50.656081 - 50000 7.3219268 1.0608236 1 0 54.808358 -Loop time of 1651.84 on 8 procs for 40000 steps with 16271 atoms - -Pair time (%) = 1232.76 (74.6296) -Neigh time (%) = 171.893 (10.4061) -Comm time (%) = 193.625 (11.7218) -Outpt time (%) = 0.00338289 (0.000204795) -Other time (%) = 53.5578 (3.24231) - -Nlocal: 2033.88 ave 2229 max 1953 min -Histogram: 2 1 2 2 0 0 0 0 0 1 -Nghost: 2757.88 ave 2810 max 2692 min -Histogram: 1 1 1 0 1 0 0 1 1 2 -Neighs: 30098.6 ave 37369 max 25592 min -Histogram: 1 3 0 1 0 1 1 0 0 1 - -Total # of neighbors = 240789 -Ave neighs/atom = 14.7987 -Neighbor list builds = 2007 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 74f9ea8241..86be5bab67 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -2645,7 +2645,6 @@ void FixSRD::parameterize() if (radius && radius[i] > 0.0) { double r = radfactor * radius[i]; volbig += 4.0 / 3.0 * MY_PI * r * r * r; - ; } else if (ellipsoid && ellipsoid[i] >= 0) { double *shape = ebonus[ellipsoid[i]].shape; volbig += 4.0 / 3.0 * MY_PI * shape[0] * shape[1] * shape[2] * radfactor * radfactor * @@ -2658,7 +2657,7 @@ void FixSRD::parameterize() MathExtra::sub3(c2, c1, c2mc1); MathExtra::sub3(c3, c1, c3mc1); MathExtra::cross3(c2mc1, c3mc1, cross); - volbig += 0.5 * MathExtra::len3(cross); + volbig += 0.5 * MathExtra::len3(cross) * WIDTH; } } } else { From 46855412c62fd4f31104fcca53914461e780a7c8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 16 Aug 2023 02:24:45 -0400 Subject: [PATCH 013/691] add flag used by LAMMPS GUI --- src/library.cpp | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/library.cpp b/src/library.cpp index d61c83be7c..a88498a5e9 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -786,6 +786,10 @@ argument string. - Description of return value - Data type - Uses index + * - setup + - 1 if setup is not completed and thus thermo data invalid, 0 otherwise + - pointer to int + - no * - step - timestep when the last thermo output was generated or -1 - pointer to bigint @@ -824,7 +828,10 @@ void *lammps_last_thermo(void *handle, const char *what, int index) BEGIN_CAPTURE { - if (strcmp(what, "step") == 0) { + if (strcmp(what, "setup") == 0) { + val = (void *) &lmp->update->setupflag; + + } else if (strcmp(what, "step") == 0) { val = (void *) th->get_timestep(); } else if (strcmp(what, "num") == 0) { From 418d11adc1025c6e26435c5cdb80c059847a951b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 16 Aug 2023 02:33:18 -0400 Subject: [PATCH 014/691] update LAMMPS GUI to version 1.2 --- cmake/CMakeLists.txt | 18 +- cmake/packaging/build_windows_cross_zip.sh | 64 +- cmake/packaging/linux_wrapper.sh | 3 + tools/lammps-gui/CMakeLists.txt | 41 +- tools/lammps-gui/README.md | 102 +- tools/lammps-gui/TODO.md | 22 +- tools/lammps-gui/antialias.png | Bin 0 -> 4688 bytes tools/lammps-gui/application-calc.png | Bin 0 -> 2774 bytes tools/lammps-gui/application-exit.png | Bin 0 -> 2633 bytes tools/lammps-gui/application-plot.png | Bin 0 -> 2293 bytes tools/lammps-gui/axes-img.png | Bin 0 -> 5069 bytes tools/lammps-gui/chartviewer.cpp | 248 +++ tools/lammps-gui/chartviewer.h | 94 ++ tools/lammps-gui/codeeditor.cpp | 142 +- tools/lammps-gui/codeeditor.h | 18 + tools/lammps-gui/document-new.png | Bin 0 -> 2459 bytes tools/lammps-gui/document-open-recent.png | Bin 0 -> 4690 bytes tools/lammps-gui/document-open.png | Bin 0 -> 2237 bytes tools/lammps-gui/document-revert.png | Bin 0 -> 3011 bytes tools/lammps-gui/document-save-as.png | Bin 0 -> 3181 bytes tools/lammps-gui/document-save.png | Bin 0 -> 3469 bytes tools/lammps-gui/edit-copy.png | Bin 0 -> 1295 bytes tools/lammps-gui/edit-cut.png | Bin 0 -> 2185 bytes tools/lammps-gui/edit-delete.png | Bin 0 -> 3145 bytes tools/lammps-gui/edit-paste.png | Bin 0 -> 1913 bytes tools/lammps-gui/edit-redo.png | Bin 0 -> 2222 bytes tools/lammps-gui/edit-undo.png | Bin 0 -> 2128 bytes tools/lammps-gui/emblem-default.png | Bin 0 -> 3591 bytes tools/lammps-gui/emblem-photos.png | Bin 0 -> 4942 bytes tools/lammps-gui/gtk-go-down.png | Bin 0 -> 2388 bytes tools/lammps-gui/gtk-go-up.png | Bin 0 -> 2401 bytes tools/lammps-gui/gtk-zoom-fit.png | Bin 0 -> 5153 bytes tools/lammps-gui/gtk-zoom-in.png | Bin 0 -> 5006 bytes tools/lammps-gui/gtk-zoom-out.png | Bin 0 -> 4829 bytes tools/lammps-gui/hd-img.png | Bin 0 -> 7700 bytes tools/lammps-gui/help-about.png | Bin 0 -> 2978 bytes tools/lammps-gui/help-browser.png | Bin 0 -> 5073 bytes tools/lammps-gui/help-faq.png | Bin 0 -> 2421 bytes tools/lammps-gui/help_index.table | 1443 +++++++++++++++++ tools/lammps-gui/highlighter.cpp | 44 +- .../icons/hicolor/128x128/apps/lammps.png | Bin 0 -> 39487 bytes .../icons/hicolor/16x16/apps/lammps.png | Bin 0 -> 15340 bytes .../icons/hicolor/22x22/apps/lammps.png | Bin 0 -> 15821 bytes .../icons/hicolor/32x32/apps/lammps.png | Bin 0 -> 16813 bytes .../icons/hicolor/48x48/apps/lammps.png | Bin 0 -> 19588 bytes .../icons/hicolor/64x64/apps/lammps.png | Bin 0 -> 22655 bytes tools/lammps-gui/icons/lammps.ico | Bin 0 -> 209266 bytes tools/lammps-gui/icons/lmpfile.ico | Bin 0 -> 190289 bytes tools/lammps-gui/imageviewer.cpp | 318 +++- tools/lammps-gui/imageviewer.h | 33 +- tools/lammps-gui/lammps-gui.desktop | 11 + tools/lammps-gui/lammps-input.xml | 8 + tools/lammps-gui/lammps-logo.png | Bin 0 -> 68913 bytes tools/lammps-gui/lammpsgui.cpp | 729 +++++++-- tools/lammps-gui/lammpsgui.h | 24 +- tools/lammps-gui/lammpsgui.qrc | 51 +- tools/lammps-gui/lammpsgui.ui | 283 ++-- tools/lammps-gui/lammpsrunner.h | 4 +- tools/lammps-gui/lammpswrapper.cpp | 63 +- tools/lammps-gui/lammpswrapper.h | 4 + tools/lammps-gui/logwindow.cpp | 35 + tools/lammps-gui/logwindow.h | 32 + tools/lammps-gui/object-rotate-left.png | Bin 0 -> 2235 bytes tools/lammps-gui/object-rotate-right.png | Bin 0 -> 2332 bytes tools/lammps-gui/ovito.png | Bin 0 -> 7080 bytes tools/lammps-gui/preferences-desktop-font.png | Bin 0 -> 2413 bytes .../preferences-desktop-personal.png | Bin 0 -> 2180 bytes tools/lammps-gui/preferences-desktop.png | Bin 0 -> 2083 bytes tools/lammps-gui/preferences.cpp | 235 ++- tools/lammps-gui/preferences.h | 7 +- tools/lammps-gui/process-stop.png | Bin 0 -> 2287 bytes tools/lammps-gui/setvariables.cpp | 124 ++ tools/lammps-gui/setvariables.h | 43 + tools/lammps-gui/system-box.png | Bin 0 -> 6301 bytes tools/lammps-gui/system-help.png | Bin 0 -> 2567 bytes tools/lammps-gui/update-help-index.sh | 4 + tools/lammps-gui/utilities-terminal.png | Bin 0 -> 2603 bytes tools/lammps-gui/vmd.png | Bin 0 -> 4332 bytes tools/lammps-gui/window-close.png | Bin 0 -> 1981 bytes tools/lammps-gui/x-office-drawing.png | Bin 0 -> 2998 bytes 80 files changed, 3744 insertions(+), 503 deletions(-) create mode 100644 tools/lammps-gui/antialias.png create mode 100644 tools/lammps-gui/application-calc.png create mode 100644 tools/lammps-gui/application-exit.png create mode 100644 tools/lammps-gui/application-plot.png create mode 100644 tools/lammps-gui/axes-img.png create mode 100644 tools/lammps-gui/chartviewer.cpp create mode 100644 tools/lammps-gui/chartviewer.h create mode 100644 tools/lammps-gui/document-new.png create mode 100644 tools/lammps-gui/document-open-recent.png create mode 100644 tools/lammps-gui/document-open.png create mode 100644 tools/lammps-gui/document-revert.png create mode 100644 tools/lammps-gui/document-save-as.png create mode 100644 tools/lammps-gui/document-save.png create mode 100644 tools/lammps-gui/edit-copy.png create mode 100644 tools/lammps-gui/edit-cut.png create mode 100644 tools/lammps-gui/edit-delete.png create mode 100644 tools/lammps-gui/edit-paste.png create mode 100644 tools/lammps-gui/edit-redo.png create mode 100644 tools/lammps-gui/edit-undo.png create mode 100644 tools/lammps-gui/emblem-default.png create mode 100644 tools/lammps-gui/emblem-photos.png create mode 100644 tools/lammps-gui/gtk-go-down.png create mode 100644 tools/lammps-gui/gtk-go-up.png create mode 100644 tools/lammps-gui/gtk-zoom-fit.png create mode 100644 tools/lammps-gui/gtk-zoom-in.png create mode 100644 tools/lammps-gui/gtk-zoom-out.png create mode 100644 tools/lammps-gui/hd-img.png create mode 100644 tools/lammps-gui/help-about.png create mode 100644 tools/lammps-gui/help-browser.png create mode 100644 tools/lammps-gui/help-faq.png create mode 100644 tools/lammps-gui/help_index.table create mode 100644 tools/lammps-gui/icons/hicolor/128x128/apps/lammps.png create mode 100644 tools/lammps-gui/icons/hicolor/16x16/apps/lammps.png create mode 100644 tools/lammps-gui/icons/hicolor/22x22/apps/lammps.png create mode 100644 tools/lammps-gui/icons/hicolor/32x32/apps/lammps.png create mode 100644 tools/lammps-gui/icons/hicolor/48x48/apps/lammps.png create mode 100644 tools/lammps-gui/icons/hicolor/64x64/apps/lammps.png create mode 100644 tools/lammps-gui/icons/lammps.ico create mode 100644 tools/lammps-gui/icons/lmpfile.ico create mode 100644 tools/lammps-gui/lammps-gui.desktop create mode 100644 tools/lammps-gui/lammps-input.xml create mode 100644 tools/lammps-gui/lammps-logo.png create mode 100644 tools/lammps-gui/logwindow.cpp create mode 100644 tools/lammps-gui/logwindow.h create mode 100644 tools/lammps-gui/object-rotate-left.png create mode 100644 tools/lammps-gui/object-rotate-right.png create mode 100644 tools/lammps-gui/ovito.png create mode 100644 tools/lammps-gui/preferences-desktop-font.png create mode 100644 tools/lammps-gui/preferences-desktop-personal.png create mode 100644 tools/lammps-gui/preferences-desktop.png create mode 100644 tools/lammps-gui/process-stop.png create mode 100644 tools/lammps-gui/setvariables.cpp create mode 100644 tools/lammps-gui/setvariables.h create mode 100644 tools/lammps-gui/system-box.png create mode 100644 tools/lammps-gui/system-help.png create mode 100755 tools/lammps-gui/update-help-index.sh create mode 100644 tools/lammps-gui/utilities-terminal.png create mode 100644 tools/lammps-gui/vmd.png create mode 100644 tools/lammps-gui/window-close.png create mode 100644 tools/lammps-gui/x-office-drawing.png diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 35abb6f743..f4661183cb 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -1,3 +1,4 @@ +# -*- CMake -*- master configuration file for building LAMMPS ######################################## # CMake build system # This file is part of LAMMPS @@ -888,8 +889,15 @@ else() endif() include(FeatureSummary) feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND) +if(GIT_FOUND AND EXISTS ${LAMMPS_DIR}/.git) + execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified --always + OUTPUT_VARIABLE GIT_DESCRIBE + ERROR_QUIET + WORKING_DIRECTORY ${LAMMPS_DIR} + OUTPUT_STRIP_TRAILING_WHITESPACE) +endif() message(STATUS "<<< Build configuration >>> - LAMMPS Version: ${PROJECT_VERSION} + LAMMPS Version: ${PROJECT_VERSION} ${GIT_DESCRIBE} Operating System: ${CMAKE_SYSTEM_NAME} ${CMAKE_LINUX_DISTRO} ${CMAKE_DISTRO_VERSION} CMake Version: ${CMAKE_VERSION} Build type: ${LAMMPS_BUILD_TYPE} @@ -1026,6 +1034,14 @@ endif() if(BUILD_LAMMPS_SHELL) message(STATUS "<<< Building LAMMPS Shell >>>") endif() +if(BUILD_LAMMPS_GUI) + message(STATUS "<<< Building LAMMPS GUI >>>") + if(LAMMPS_GUI_USE_PLUGIN) + message(STATUS "Loading LAMMPS library as plugin at run time") + else() + message(STATUS "Linking LAMMPS library at compile time") + endif() +endif() if(ENABLE_TESTING) message(STATUS "<<< Building Unit Tests >>>") if(ENABLE_COVERAGE) diff --git a/cmake/packaging/build_windows_cross_zip.sh b/cmake/packaging/build_windows_cross_zip.sh index 5659b84f74..d02b9cf761 100755 --- a/cmake/packaging/build_windows_cross_zip.sh +++ b/cmake/packaging/build_windows_cross_zip.sh @@ -1,26 +1,64 @@ -#!/bin/bash -vx +#!/bin/bash APP_NAME=lammps-gui -DESTDIR=${PWD}/../LAMMPS_GUI +DESTDIR=${PWD}/LAMMPS_GUI +SYSROOT="$1" echo "Delete old files, if they exist" -rm -rvf ${DESTDIR} LAMMPS-Win10-amd64.zip +rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64.zip echo "Create staging area for deployment and populate" DESTDIR=${DESTDIR} cmake --install . --prefix "/" -echo "Add required dependencies for Qt" -for dll in Qt5Core.dll Qt5Gui.dll Qt5Widgets.dll +# no static libs needed +rm -rvf ${DESTDIR}/lib +# but the LAMMPS lib + +echo "Copying required DLL files" +for dll in $(objdump -p *.exe *.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq) do \ - cp /usr/x86_64-w64-mingw32/sys-root/mingw/bin/${dll} ${DESTDIR}/bin/ + doskip=0 + for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32 + do \ + test ${dll} = ${skip}.dll && doskip=1 + done + test ${doskip} -eq 1 && continue + test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin done -for dir in styles platforms imageformats + +echo "Copy required Qt plugins" +mkdir -p ${DESTDIR}/qt5plugins +for plugin in imageformats platforms styles +do \ + cp -r ${SYSROOT}/lib/qt5/plugins/${plugin} ${DESTDIR}/qt5plugins/ +done + +echo "Check dependencies of DLL files" +for dll in $(objdump -p ${DESTDIR}/bin/*.dll ${DESTDIR}/qt5plugins/*/*.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq) do \ - mkdir -p ${DESTDIR}/${dir} - cp -r /usr/x86_64-w64-mingw32/sys-root/mingw/lib/qt5/plugins/${dir}/*.dll ${DESTDIR}/${dir} + doskip=0 + for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32 + do \ + test ${dll} = ${skip}.dll && doskip=1 + done + test ${doskip} -eq 1 && continue + test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin done -pushd .. -zip -9rv LAMMPS-Win10-amd64.zip LAMMPS_GUI -popd -exit 0 +for dll in $(objdump -p ${DESTDIR}/bin/*.dll ${DESTDIR}/qt5plugins/*/*.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq) +do \ + doskip=0 + for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32 + do \ + test ${dll} = ${skip}.dll && doskip=1 + done + test ${doskip} -eq 1 && continue + test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin +done + +cat > ${DESTDIR}/bin/qt.conf < TYPE BIN) + install(FILES $ TYPE BIN) + install(FILES $ TYPE BIN) + add_custom_target(zip + COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} + DEPENDS lmp lammps-gui + COMMENT "Create zip file with windows binaries" + BYPRODUCT LAMMPS-Win10-amd64.zip + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}) elseif(CMAKE_SYSTEM_NAME STREQUAL "Linux") install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) + install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-gui.desktop DESTINATION ${CMAKE_INSTALL_DATADIR}/applications/) + install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/packages/) + install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/text/x-application-lammps.xml) + install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/icons/hicolor DESTINATION ${CMAKE_INSTALL_DATADIR}/icons/) install(CODE [[ file(GET_RUNTIME_DEPENDENCIES LIBRARIES $ diff --git a/tools/lammps-gui/README.md b/tools/lammps-gui/README.md index 2af9ee6faa..d495121bce 100644 --- a/tools/lammps-gui/README.md +++ b/tools/lammps-gui/README.md @@ -1,104 +1,14 @@ LAMMPS GUI -# Overview - LAMMPS GUI is essentially a small graphical text editor that is linked to the LAMMPS library and thus can run LAMMPS using the contents of the -text buffer as input. This is similar to what people usually would do -using a text editor to edit the input and then a command line terminal -window to run the input commands. The main benefit is that this -integrates very well with graphical desktop environments and that it is -easier to use for beginners in running computations and thus very -suitable for tutorials on LAMMPS. - -# Features - -The main window of the LAMMPS GUI is a text editor window with syntax -highlighting set up for LAMMPS input files. It can be used to edit any -kind of text file, but then trying to run those files will cause errors. -The output of a run is captured and displayed in a separate window -dialog. The log window is updated during the run and a progress bar for -each run command shown in the main window. Starting a new run will open -another log windows. After the simulation is finished, an image of the -simulated system can be created and shown in another window. Ongoing -runs can be stopped at the next iteration via triggering a timeout. - -When opening a file, the editor will determine the directory where the -file resides and switch its current working directory to that folder. -Many LAMMPS inputs contain commands that read other files, typically -from the folder with the input file. The GUI will show the current -working directory. The editor window can also receive (entire) files -via drag-n-drop from a file manager GUI or a desktop environment. - -Almost all commands are accessible via hotkeys. Which those hotkeys are, -is shown next to the entries in the menu. Log and image viewer windows -can be closed with CTRL-W (or Command-W on macOS). The "About LAMMPS" -dialog will show the LAMMPS version and the features included into the -LAMMPS library linked to the LAMMPS GUI. - -Due to its nature as a graphical application, it is not possible to use -the LAMMPS GUI in parallel with MPI, but OpenMP multi-threading is -available. - -# Prerequisites and portability - -LAMMPS GUI is programmed using the Qt cross-platform GUI toolkit, -currently using Qt version 5.15LTS for better compatibility with older -compilers. It has been successfully compiled and tested on: - -- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16 -- Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64 -- Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36 - -# Compilation - -The source for the LAMMPS GUI is included with the LAMMPS source code -distribution in the folder `tools/lammps-gui` and thus it can be can be -built as part of a regular LAMMPS compilation. Using CMake is required. -To enable its compilation the CMake variable `-D BUILD_LAMMPS_GUI=on` -must be set when creating the CMake configuration. All other settings -(compiler, flags, compile type) for LAMMPS GUI are then inherited from -the regular LAMMPS build. If the Qt library is packaged for Linux -distributions, then its location is typically auto-detected since the -required CMake configuration files are stored in a location where CMake -can find them without additional help. Otherwise, the location of the -Qt library installation must be indicated by setting `-D -Qt5_DIR=/path/to/qt5/lib/cmake/Qt5`, which is a path to a folder inside -the Qt installation that contains the file `Qt5Config.cmake`. - -It is also possible to build the LAMMPS GUI as a standalone executable -(e.g. when LAMMPS has been compiled with traditional make), then the -CMake configuration needs to be told where to find the LAMMPS headers -and the LAMMPS library, via `-D LAMMPS_SOURCE_DIR=/path/to/lammps/src`. -CMake will try to guess a build folder with the LAMMPS library from that -path, but it can also be set with `-D LAMMPS_LIB_DIR=/path/to/lammps/lib`. - -Rather than linking to the LAMMPS library during compilation, it is also -possible to compile the GUI with a plugin loader library that will load -the LAMMPS library at runtime during startup of the GUI from a shared -library; e.g. `liblammps.so` or `liblammps.dylib` or `liblammps.dll` -depending on the operating system. This has the advantage that the -LAMMPS library can be updated LAMMPS without having to recompile the -GUI. The ABI of the LAMMPS C-library interface is very stable and -generally backward compatible. This feature is enabled by setting -`-D LAMMPS_GUI_USE_PLUGIN=on` and then -`-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader`. Typically, this -would be the `examples/COUPLE/plugin` folder of the LAMMPS distribution. - -# Platform notes - -## macOS +text buffer as input directly without requiring an additional LAMMPS +executable. It can also capture and show the screen output, a line graph +of thermodynamic data and snapshot images in separate windows. -When building on macOS, the build procedure will try to manufacture a -drag-n-drop installer, LAMMPS-macOS-multiarch.dmg. To build multi-arch -executables that will run on both, arm64 and x86_64 architectures -natively, it is necessary to set the CMake variable -`-D CMAKE_OSX_ARCHITECTURES=arm64;x86_64`. To achieve wide compatibility -with different macOS versions, you can also set -`-D CMAKE_OSX_DEPLOYMENT_TARGET=11.0` which will set compatibility to macOS -11 (Big Sur) and later, even if you are compiling on a more recent macOS -version. +Detailed documentation about installing and using LAMMPS GUI is in +the LAMMPS manual. -------- -updated by Axel Kohlmeyer, 08/1023 +updated by Axel Kohlmeyer, 2023-08-12 diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index af53fb3cf9..d9581e3ae6 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -2,18 +2,26 @@ LAMMPS-GUI TODO list: # Short term goals +- rewrite syntax highlighting to be line oriented instead of word oriented. + handle first part of line based on regular expressions, then advance and only highlight strings and numbers. + handle "&" continuation and multiline strings with """ like C style comments in Qt docs example - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this) - add "syntax check" with enabled "-skiprun" flag -- add multi-tab settings dialog where certain properties can be set through customizing the LAMMPS command line - + select Font -- add list of 5(?) most recently opened/saved files to file dialog (and also write to settings state on exit) (note: must store full path!) +- need to handle "label" and "jump" commands from within ? +- switch processing of input to line based commands or? +- switch input file editor to read-only while loop is running # Long term ideas +- add feature to LAMMPS (to the LAMMPS class) to store current file name and line number, update while reading/parsing + use in error messages + add API to library interface to query this info and use it for highlighting in text editor +- rewrite entire application to either use QtCreator for everything or just build the App and its layout manually +- port to Qt6 +- also a rewrite should establish consistent naming conventions. now we have a mix of LAMMPS style, Qt style, and others. +- add option to attach a debugger to the running program (highly non-portable, need customization support in preferences) - write a "wizard" dialog that can be used for beginners to create an input file template for a few typical use scenarios -- use the "lammps_get_last_thermo" function to get access to thermodynamic data during a run and add plot/graph dialog that can plot one or more of those graphs while the simulation is still running -- possibly also implement a callback interface, so that external programs can be called after thermo data is updated. - support single stepping, i.e. process input line by line (need to detect continuation chars!) with highlighting active line(s) - have command text input file in/above status bar where individual commands can be tested. have insert button to copy line into file at the current point - support text completion as done with lammps-shell -- have context menu for known commands to offer retrieving help by dispatching URL to webbrowser (process index from sphinx for that purpose) -- add a "python" mode, where instead of launching LAMMPS, python is loaded that the LAMMPS python module is made available. +- add a "python" mode, where instead of launching LAMMPS, python is loaded where the LAMMPS python module is made available. +- support multiple tabs and multiple LAMMPS instances? 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Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "chartviewer.h" + +#include +#include +#include +#include + +using namespace QtCharts; + +ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : + QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")), active_chart(-1), + filename(_filename) +{ + auto *top = new QHBoxLayout; + menu->addMenu(file); + menu->setSizePolicy(QSizePolicy::Minimum, QSizePolicy::Preferred); + + columns = new QComboBox; + top->addWidget(menu); + top->addWidget(columns); + saveAsAct = file->addAction("&Save Graph As...", this, &ChartWindow::saveAs); + saveAsAct->setIcon(QIcon(":/document-save-as.png")); + exportCsvAct = file->addAction("&Export data to CSV...", this, &ChartWindow::exportCsv); + exportCsvAct->setIcon(QIcon(":/application-calc.png")); + exportDatAct = file->addAction("Export data to &Gnuplot...", this, &ChartWindow::exportDat); + exportDatAct->setIcon(QIcon(":/application-plot.png")); + file->addSeparator(); + closeAct = file->addAction("&Close", this, &QWidget::close); + closeAct->setIcon(QIcon(":/window-close.png")); + auto *layout = new QVBoxLayout; + layout->addLayout(top); + setLayout(layout); + + connect(columns, SIGNAL(currentIndexChanged(int)), this, SLOT(change_chart(int))); + QSettings settings; + resize(settings.value("chartx", 500).toInt(), settings.value("charty", 320).toInt()); +} + +int ChartWindow::get_step() const +{ + if (charts.size() > 0) { + auto *v = charts[0]; + return (int)v->get_step(v->get_count() - 1); + } else { + return -1; + } +} + +void ChartWindow::reset_charts() +{ + while (layout()->count() > 1) { + auto *item = layout()->takeAt(1); + if (item) { + layout()->removeItem(item); + delete item->widget(); + delete item; + } + } + charts.clear(); + columns->clear(); + active_chart = 0; +} + +void ChartWindow::add_chart(const QString &title, int index) +{ + auto *chart = new ChartViewer(title, index); + layout()->addWidget(chart); + columns->addItem(title, index); + columns->show(); + // hide all but the first chart added + if (charts.size() > 0) chart->hide(); + charts.append(chart); + active_chart = 0; +} + +void ChartWindow::add_data(int step, double data, int index) +{ + for (auto &c : charts) + if (c->get_index() == index) c->add_data(step, data); +} + +void ChartWindow::saveAs() +{ + if (charts.empty() || (active_chart < 0)) return; + QString defaultname = filename + "." + columns->currentText() + ".png"; + if (filename.isEmpty()) defaultname = columns->currentText() + ".png"; + QString fileName = QFileDialog::getSaveFileName(this, "Save Chart as Image", defaultname, + "Image Files (*.jpg *.png *.bmp *.ppm)"); + if (!fileName.isEmpty()) { + charts[active_chart]->grab().save(fileName); + } +} + +void ChartWindow::exportDat() +{ + if (charts.empty() || (active_chart < 0)) return; + QString defaultname = filename + ".dat"; + if (filename.isEmpty()) defaultname = "lammpsdata.dat"; + QString fileName = QFileDialog::getSaveFileName(this, "Save Chart as Gnuplot data", defaultname, + "Image Files (*.dat)"); + if (!fileName.isEmpty()) { + QFile file(fileName); + if (file.open(QIODevice::WriteOnly | QIODevice::Text)) { + + file.write("# Thermodynamic data from "); + file.write(filename.toLocal8Bit()); + file.write("\n# Columns:"); + for (auto &c : charts) { + file.write(" "); + file.write(c->get_title()); + } + file.write("\n"); + + int lines = charts[0]->get_count(); + for (int i = 0; i < lines; ++i) { + // timestep + file.write(QString::number(charts[0]->get_step(i)).toLocal8Bit()); + for (auto &c : charts) { + file.write(" "); + file.write(QString::number(c->get_data(i)).toLocal8Bit()); + } + file.write("\n"); + } + file.close(); + } + } +} + +void ChartWindow::exportCsv() +{ + if (charts.empty() || (active_chart < 0)) return; + QString defaultname = filename + ".csv"; + if (filename.isEmpty()) defaultname = "lammpsdata.csv"; + QString fileName = QFileDialog::getSaveFileName(this, "Save Chart as CSV data", defaultname, + "Image Files (*.csv)"); + if (!fileName.isEmpty()) { + QFile file(fileName); + if (file.open(QIODevice::WriteOnly | QIODevice::Text)) { + + file.write("Step"); + for (auto &c : charts) { + file.write(","); + file.write(c->get_title()); + } + file.write("\n"); + + int lines = charts[0]->get_count(); + for (int i = 0; i < lines; ++i) { + // timestep + file.write(QString::number(charts[0]->get_step(i)).toLocal8Bit()); + for (auto &c : charts) { + file.write(","); + file.write(QString::number(c->get_data(i)).toLocal8Bit()); + } + file.write("\n"); + } + file.close(); + } + } +} + +void ChartWindow::change_chart(int index) +{ + int choice = columns->currentData().toInt(); + for (auto &c : charts) { + if (choice == c->get_index()) + c->show(); + else + c->hide(); + } +} + +void ChartWindow::closeEvent(QCloseEvent *event) +{ + QSettings settings; + if (!isMaximized()) { + settings.setValue("chartx", width()); + settings.setValue("charty", height()); + } + QWidget::closeEvent(event); +} + +/* -------------------------------------------------------------------- */ + +ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) : + QChartView(parent), last_step(-1), index(_index), chart(new QChart), series(new QLineSeries), + xaxis(new QValueAxis), yaxis(new QValueAxis) +{ + chart->legend()->hide(); + chart->addAxis(xaxis, Qt::AlignBottom); + chart->addAxis(yaxis, Qt::AlignLeft); + chart->addSeries(series); + series->attachAxis(xaxis); + series->attachAxis(yaxis); + xaxis->setTitleText("Time step"); + xaxis->setTickCount(5); + xaxis->setLabelFormat("%d"); + yaxis->setTickCount(5); + xaxis->setMinorTickCount(5); + yaxis->setMinorTickCount(5); + yaxis->setTitleText(title); + series->setName(title); + + setRenderHint(QPainter::Antialiasing); + setChart(chart); + setRubberBand(QChartView::RectangleRubberBand); +} + +/* -------------------------------------------------------------------- */ + +void ChartViewer::add_data(int step, double data) +{ + if (last_step < step) { + last_step = step; + series->append(step, data); + auto points = series->pointsVector(); + + qreal xmin = 1.0e100; + qreal xmax = -1.0e100; + qreal ymin = 1.0e100; + qreal ymax = -1.0e100; + for (auto &p : points) { + xmin = qMin(xmin, p.x()); + xmax = qMax(xmax, p.x()); + ymin = qMin(ymin, p.y()); + ymax = qMax(ymax, p.y()); + } + xaxis->setRange(xmin, xmax); + yaxis->setRange(ymin, ymax); + } +} + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h new file mode 100644 index 0000000000..22f52a82d6 --- /dev/null +++ b/tools/lammps-gui/chartviewer.h @@ -0,0 +1,94 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef CHARTVIEWER_H +#define CHARTVIEWER_H + +#include +#include +#include +#include + +class QAction; +class QMenuBar; +class QMenu; +class QComboBox; +class ChartViewer; + +class ChartWindow : public QWidget { + Q_OBJECT + +public: + ChartWindow(const QString &filename, QWidget *parent = nullptr); + + int num_charts() const { return charts.size(); } + bool has_title(const QString &title, int index) const + { + return (columns->itemText(index) == title); + } + int get_step() const; + void reset_charts(); + void add_chart(const QString &title, int index); + void add_data(int step, double data, int index); + +private slots: + void saveAs(); + void exportDat(); + void exportCsv(); + + void change_chart(int index); + +protected: + void closeEvent(QCloseEvent *event) override; + +private: + QMenuBar *menu; + QMenu *file; + QComboBox *columns; + QAction *saveAsAct; + QAction *exportCsvAct; + QAction *exportDatAct; + QAction *closeAct; + + QString filename; + int active_chart; + QList charts; +}; + +/* -------------------------------------------------------------------- */ + +class ChartViewer : public QtCharts::QChartView { + Q_OBJECT + +public: + explicit ChartViewer(const QString &title, int index, QWidget *parent = nullptr); + + void add_data(int step, double data); + int get_index() const { return index; }; + int get_count() const { return series->count(); } + const char *get_title() const { return series->name().toLocal8Bit(); } + double get_step(int index) const { return series->at(index).x(); } + double get_data(int index) const { return series->at(index).y(); } + +private: + int last_step, index; + QtCharts::QChart *chart; + QtCharts::QLineSeries *series; + QtCharts::QValueAxis *xaxis; + QtCharts::QValueAxis *yaxis; +}; +#endif + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index f0a375efc0..a259e25c51 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -15,19 +15,61 @@ #include "lammpsgui.h" #include "linenumberarea.h" +#include +#include #include #include +#include +#include +#include #include #include +#include #include +#include CodeEditor::CodeEditor(QWidget *parent) : QPlainTextEdit(parent) { - lineNumberArea = new LineNumberArea(this); + help_action = new QShortcut(QKeySequence::fromString("Ctrl+?"), parent); + connect(help_action, &QShortcut::activated, this, &CodeEditor::get_help); + + // initialize help system + QFile help_index(":/help_index.table"); + if (help_index.open(QIODevice::ReadOnly | QIODevice::Text)) { + while (!help_index.atEnd()) { + auto line = QString(help_index.readLine()); + auto words = line.trimmed().split(' '); + if (words.size() > 2) { + if (words.at(1) == "pair_style") { + pair_map[words.at(2)] = words.at(0); + } else if (words.at(1) == "bond_style") { + bond_map[words.at(2)] = words.at(0); + } else if (words.at(1) == "angle_style") { + angle_map[words.at(2)] = words.at(0); + } else if (words.at(1) == "dihedral_style") { + dihedral_map[words.at(2)] = words.at(0); + } else if (words.at(1) == "improper_style") { + improper_map[words.at(2)] = words.at(0); + } else if (words.at(1) == "fix") { + fix_map[words.at(2)] = words.at(0); + } else if (words.at(1) == "compute") { + compute_map[words.at(2)] = words.at(0); + } else if (words.at(1) == "kspace_style") { + cmd_map["kspace_style"] = "kspace_style.html"; + } + // ignoring: dump, fix_modify ATC + } else if (words.size() == 2) { + cmd_map[words.at(1)] = words.at(0); + } else { + fprintf(stderr, "unhandled: %s", line.toStdString().c_str()); + } + } + help_index.close(); + } + lineNumberArea = new LineNumberArea(this); connect(this, &CodeEditor::blockCountChanged, this, &CodeEditor::updateLineNumberAreaWidth); connect(this, &CodeEditor::updateRequest, this, &CodeEditor::updateLineNumberArea); - updateLineNumberAreaWidth(0); } @@ -138,6 +180,102 @@ void CodeEditor::lineNumberAreaPaintEvent(QPaintEvent *event) } } +void CodeEditor::contextMenuEvent(QContextMenuEvent *event) +{ + // reposition the cursor here? + QString page, help; + find_help(page, help); + + // print augmented context menu if an entry was found + auto *menu = createStandardContextMenu(); + if (!page.isEmpty()) { + menu->addSeparator(); + auto action = menu->addAction(QString("View Documentation for '%1'").arg(help)); + action->setIcon(QIcon(":/system-help.png")); + action->setData(page); + connect(action, &QAction::triggered, this, &CodeEditor::open_help); + // if we link to help with specific styles (fix, compute, pair, bond, ...) + // also link to the docs for the primary command + auto words = help.split(' '); + if (words.size() > 1) { + help = words.at(0); + page = words.at(0); + page += ".html"; + auto action2 = menu->addAction(QString("View Documentation for '%1'").arg(help)); + action2->setIcon(QIcon(":/system-help.png")); + action2->setData(page); + connect(action2, &QAction::triggered, this, &CodeEditor::open_help); + } + } + auto action3 = menu->addAction(QString("LAMMPS Manual")); + action3->setIcon(QIcon(":/help-browser.png")); + action3->setData(QString()); + connect(action3, &QAction::triggered, this, &CodeEditor::open_help); + + menu->exec(event->globalPos()); + delete menu; +} + +void CodeEditor::get_help() +{ + QString page, help; + find_help(page, help); + if (!page.isEmpty()) + QDesktopServices::openUrl(QUrl(QString("https://docs.lammps.org/%1").arg(page))); +} + +void CodeEditor::find_help(QString &page, QString &help) +{ + // process line of text where the cursor is + auto text = textCursor().block().text().replace('\t', ' ').trimmed(); + auto style = + QRegularExpression("^(pair|bond|angle|dihedral|improper)_style\\s+(\\S+)").match(text); + help.clear(); + page.clear(); + if (style.hasMatch()) { + if (style.captured(1) == "pair") { + page = pair_map.value(style.captured(2), QString()); + help = QString("pair_style %1").arg(style.captured(2)); + } else if (style.captured(1) == "bond") { + page = bond_map.value(style.captured(2), QString()); + help = QString("bond_style %1").arg(style.captured(2)); + } else if (style.captured(1) == "angle") { + page = angle_map.value(style.captured(2), QString()); + help = QString("angle_style %1").arg(style.captured(2)); + } else if (style.captured(1) == "dihedral") { + page = dihedral_map.value(style.captured(2), QString()); + help = QString("dihedral_style %1").arg(style.captured(2)); + } else if (style.captured(1) == "improper") { + page = improper_map.value(style.captured(2), QString()); + help = QString("improper_style %1").arg(style.captured(2)); + } + } + + style = QRegularExpression("^(fix|compute)\\s+\\w+\\s+\\w+\\s+(\\S+)").match(text); + if (style.hasMatch()) { + help = QString("%1 %2").arg(style.captured(1), style.captured(2)); + if (style.captured(1) == "fix") { + page = fix_map.value(style.captured(2), QString()); + } else if (style.captured(1) == "compute") { + page = compute_map.value(style.captured(2), QString()); + } + } + + // could not find a matching "style", now try the plain command + if (page.isEmpty() && !text.isEmpty()) { + auto cmd = text.split(' ').at(0); + help = cmd; + page = cmd_map.value(cmd, QString()); + } +} + +void CodeEditor::open_help() +{ + QAction *act = qobject_cast(sender()); + QDesktopServices::openUrl( + QUrl(QString("https://docs.lammps.org/%1").arg(act->data().toString()))); +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h index 49abf81553..57cdd8576b 100644 --- a/tools/lammps-gui/codeeditor.h +++ b/tools/lammps-gui/codeeditor.h @@ -14,7 +14,10 @@ #ifndef CODEEDITOR_H #define CODEEDITOR_H +#include #include +#include +#include class CodeEditor : public QPlainTextEdit { Q_OBJECT @@ -30,14 +33,29 @@ class CodeEditor : public QPlainTextEdit { void dragEnterEvent(QDragEnterEvent *event) override; bool canInsertFromMimeData(const QMimeData *source) const override; void dropEvent(QDropEvent *event) override; + void contextMenuEvent(QContextMenuEvent *event) override; private slots: void updateLineNumberAreaWidth(int newBlockCount); void highlightCurrentLine(); void updateLineNumberArea(const QRect &rect, int dy); + void get_help(); + void find_help(QString &page, QString &help); + void open_help(); private: QWidget *lineNumberArea; + QShortcut *help_action; + + QMap cmd_map; + QMap fix_map; + QMap compute_map; + QMap pair_map; + QMap bond_map; + QMap angle_map; + QMap dihedral_map; + QMap improper_map; + QMap dump_map; }; #endif diff --git a/tools/lammps-gui/document-new.png b/tools/lammps-gui/document-new.png new file mode 100644 index 0000000000000000000000000000000000000000..1bf38e87e001fa8724e83793547955782a5f7f77 GIT binary patch literal 2459 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improper/local +compute_improper.html compute improper +compute_inertia_chunk.html compute inertia/chunk +compute_ke_atom_eff.html compute ke/atom/eff +compute_ke_atom.html compute ke/atom +compute_ke_eff.html compute ke/eff +compute_ke_rigid.html compute ke/rigid +compute_ke.html compute ke +compute_local_comp_atom.html compute local/comp/atom +compute_local_comp_atom.html compute local/comp/atom/kk +compute_mliap.html compute mliap +compute_modify.html compute_modify +compute_momentum.html compute momentum +compute_msd_chunk.html compute msd/chunk +compute_msd_nongauss.html compute msd/nongauss +compute_msd.html compute msd +compute_nbond_atom.html compute nbond/atom +compute_omega_chunk.html compute omega/chunk +compute_orientorder_atom.html compute orientorder/atom +compute_orientorder_atom.html compute orientorder/atom/kk +compute_pair_local.html compute pair/local +compute_pair.html compute pair +compute_pe_atom.html compute pe/atom +compute_pe.html compute pe 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snad/atom +compute_sna_atom.html compute sna/grid +compute_sna_atom.html compute sna/grid/local +compute_sna_atom.html compute snap +compute_sna_atom.html compute snav/atom +compute_sph_e_atom.html compute sph/e/atom +compute_sph_rho_atom.html compute sph/rho/atom +compute_sph_t_atom.html compute sph/t/atom +compute_spin.html compute spin +compute_stress_atom.html compute centroid/stress/atom +compute_stress_atom.html compute stress/atom +compute_stress_cartesian.html compute stress/cartesian +compute_stress_curvilinear.html compute stress/cylinder +compute_stress_curvilinear.html compute stress/spherical +compute_stress_mop.html compute stress/mop +compute_stress_mop.html compute stress/mop/profile +compute_tally.html compute force/tally +compute_tally.html compute heat/flux/tally +compute_tally.html compute heat/flux/virial/tally +compute_tally.html compute pe/mol/tally +compute_tally.html compute pe/tally +compute_tally.html compute stress/tally +compute_tdpd_cc_atom.html compute tdpd/cc/atom +compute_temp_asphere.html compute temp/asphere +compute_temp_body.html compute temp/body +compute_temp_chunk.html compute temp/chunk +compute_temp_com.html compute temp/com +compute_temp_cs.html compute temp/cs +compute_temp_deform_eff.html compute temp/deform/eff +compute_temp_deform.html compute temp/deform +compute_temp_deform.html compute temp/deform/kk +compute_temp_drude.html compute temp/drude +compute_temp_eff.html compute temp/eff +compute_temp_partial.html compute temp/partial +compute_temp_profile.html compute temp/profile +compute_temp_ramp.html compute temp/ramp +compute_temp_region_eff.html compute temp/region/eff +compute_temp_region.html compute temp/region +compute_temp_rotate.html compute temp/rotate +compute_temp.html compute temp +compute_temp.html compute temp/kk +compute_temp_sphere.html compute temp/sphere +compute_temp_uef.html compute temp/uef +compute_ti.html compute ti +compute_torque_chunk.html compute torque/chunk +compute_vacf.html compute vacf +compute_vcm_chunk.html compute vcm/chunk +compute_viscosity_cos.html compute viscosity/cos +compute_voronoi_atom.html compute voronoi/atom +compute_xrd.html compute xrd +create_atoms.html create_atoms +create_bonds.html create_bonds +create_box.html create_box +delete_atoms.html delete_atoms +delete_bonds.html delete_bonds +dielectric.html dielectric +dihedral_charmm.html dihedral_style charmm +dihedral_charmm.html dihedral_style charmmfsw +dihedral_charmm.html dihedral_style charmm/intel +dihedral_charmm.html dihedral_style charmm/kk +dihedral_charmm.html dihedral_style charmm/omp +dihedral_class2.html dihedral_style class2 +dihedral_class2.html dihedral_style class2/kk +dihedral_class2.html dihedral_style class2/omp +dihedral_coeff.html dihedral_coeff +dihedral_cosine_shift_exp.html dihedral_style cosine/shift/exp +dihedral_cosine_shift_exp.html dihedral_style cosine/shift/exp/omp +dihedral_fourier.html dihedral_style fourier +dihedral_fourier.html dihedral_style fourier/intel 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dihedral_style quadratic/omp +dihedral_spherical.html dihedral_style spherical +dihedral_style.html dihedral_style +dihedral_table.html dihedral_style table +dihedral_table.html dihedral_style table/cut +dihedral_table.html dihedral_style table/omp +dihedral_write.html dihedral_write +dihedral_zero.html dihedral_style zero +dimension.html dimension +displace_atoms.html displace_atoms +dump_adios.html dump atom/adios +dump_adios.html dump custom/adios +dump_cfg_uef.html dump cfg/uef +dump_h5md.html dump h5md +dump_image.html dump image +dump_image.html dump movie +dump_modify.html dump_modify +dump_molfile.html dump molfile +dump_netcdf.html dump netcdf +dump_netcdf.html dump netcdf/mpiio +dump.html dump +dump.html dump atom +dump.html dump atom/gz +dump.html dump atom/mpiio +dump.html dump atom/zstd +dump.html dump cfg +dump.html dump cfg/gz +dump.html dump cfg/mpiio +dump.html dump cfg/zstd +dump.html dump custom +dump.html dump custom/gz +dump.html dump custom/mpiio +dump.html dump custom/zstd +dump.html dump dcd +dump.html dump grid +dump.html dump grid/vtk +dump.html dump local +dump.html dump local/gz +dump.html dump local/zstd +dump.html dump xtc +dump.html dump xyz +dump.html dump xyz/gz +dump.html dump xyz/mpiio +dump.html dump xyz/zstd +dump.html dump yaml +dump_vtk.html dump vtk +dynamical_matrix.html dynamical_matrix +dynamical_matrix.html dynamical_matrix/kk +echo.html echo +fitpod_command.html fitpod +fix_accelerate_cos.html fix accelerate/cos +fix_acks2_reaxff.html fix acks2/reaxff +fix_acks2_reaxff.html fix acks2/reaxff/kk +fix_adapt_fep.html fix adapt/fep +fix_adapt.html fix adapt +fix_addforce.html fix addforce +fix_addtorque.html fix addtorque +fix_alchemy.html fix alchemy +fix_amoeba_bitorsion.html fix amoeba/bitorsion +fix_amoeba_pitorsion.html fix amoeba/pitorsion +fix_append_atoms.html fix append/atoms +fix_atc.html fix atc +fix_atom_swap.html fix atom/swap +fix_ave_atom.html fix ave/atom +fix_ave_chunk.html fix ave/chunk 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dpd/energy/kk +fix_dpd_source.html fix edpd/source +fix_dpd_source.html fix tdpd/source +fix_drag.html fix drag +fix_drude.html fix drude +fix_drude_transform.html fix drude/transform/direct +fix_drude_transform.html fix drude/transform/inverse +fix_dt_reset.html fix dt/reset +fix_dt_reset.html fix dt/reset/kk +fix_efield.html fix efield +fix_efield.html fix efield/tip4p +fix_ehex.html fix ehex +fix_electrode.html fix electrode/conp +fix_electrode.html fix electrode/conp/intel +fix_electrode.html fix electrode/conq +fix_electrode.html fix electrode/conq/intel +fix_electrode.html fix electrode/thermo +fix_electrode.html fix electrode/thermo/intel +fix_electron_stopping.html fix electron/stopping +fix_electron_stopping.html fix electron/stopping/fit +fix_enforce2d.html fix enforce2d +fix_enforce2d.html fix enforce2d/kk +fix_eos_cv.html fix eos/cv +fix_eos_table.html fix eos/table +fix_eos_table_rx.html fix eos/table/rx +fix_eos_table_rx.html fix eos/table/rx/kk +fix_evaporate.html fix evaporate +fix_external.html fix external +fix_ffl.html fix ffl +fix_filter_corotate.html fix filter/corotate +fix_flow_gauss.html fix flow/gauss +fix_freeze.html fix freeze +fix_freeze.html fix freeze/kk +fix_gcmc.html fix gcmc +fix_gld.html fix gld +fix_gle.html fix gle +fix_gravity.html fix gravity +fix_gravity.html fix gravity/kk +fix_gravity.html fix gravity/omp +fix_grem.html fix grem +fix_halt.html fix halt +fix_heat_flow.html fix heat/flow +fix_heat.html fix heat +fix_hyper_global.html fix hyper/global +fix_hyper_local.html fix hyper/local +fix_imd.html fix imd +fix_indent.html fix indent +fix_ipi.html fix ipi +fix_langevin_drude.html fix langevin/drude +fix_langevin_eff.html fix langevin/eff +fix_langevin.html fix langevin +fix_langevin.html fix langevin/kk +fix_langevin_spin.html fix langevin/spin +fix_lb_fluid.html fix lb/fluid +fix_lb_momentum.html fix lb/momentum +fix_lb_viscous.html fix lb/viscous +fix_lineforce.html fix lineforce +fix_manifoldforce.html fix manifoldforce 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qmmm +fix_qtb.html fix qtb +fix_reaxff_bonds.html fix reaxff/bonds +fix_reaxff_bonds.html fix reaxff/bonds/kk +fix_reaxff_species.html fix reaxff/species +fix_reaxff_species.html fix reaxff/species/kk +fix_recenter.html fix recenter +fix_restrain.html fix restrain +fix_rhok.html fix rhok +fix_rigid_meso.html fix rigid/meso +fix_rigid.html fix rigid +fix_rigid.html fix rigid/nph +fix_rigid.html fix rigid/nph/omp +fix_rigid.html fix rigid/nph/small +fix_rigid.html fix rigid/npt +fix_rigid.html fix rigid/npt/omp +fix_rigid.html fix rigid/npt/small +fix_rigid.html fix rigid/nve +fix_rigid.html fix rigid/nve/omp +fix_rigid.html fix rigid/nve/small +fix_rigid.html fix rigid/nvt +fix_rigid.html fix rigid/nvt/omp +fix_rigid.html fix rigid/nvt/small +fix_rigid.html fix rigid/omp +fix_rigid.html fix rigid/small +fix_rigid.html fix rigid/small/omp +fix.html fix +fix_rx.html fix rx +fix_rx.html fix rx/kk +fix_saed_vtk.html fix saed/vtk +fix_setforce.html fix setforce +fix_setforce.html fix setforce/kk +fix_setforce.html fix setforce/spin +fix_sgcmc.html fix sgcmc +fix_shake.html fix rattle +fix_shake.html fix shake +fix_shake.html fix shake/kk +fix_shardlow.html fix shardlow +fix_shardlow.html fix shardlow/kk +fix_smd_adjust_dt.html fix smd/adjust_dt +fix_smd_integrate_tlsph.html fix smd/integrate_tlsph +fix_smd_integrate_ulsph.html fix smd/integrate_ulsph +fix_smd_move_triangulated_surface.html fix smd/move_tri_surf +fix_smd.html fix smd +fix_smd_setvel.html fix smd/setvel +fix_smd_wall_surface.html fix smd/wall_surface +fix_sph.html fix sph +fix_sph_stationary.html fix sph/stationary +fix_spring_chunk.html fix spring/chunk +fix_spring_rg.html fix spring/rg +fix_spring.html fix spring +fix_spring_self.html fix spring/self +fix_srd.html fix srd +fix_store_force.html fix store/force +fix_store_state.html fix store/state +fix_temp_berendsen.html fix temp/berendsen +fix_temp_csvr.html fix temp/csld +fix_temp_csvr.html fix temp/csvr +fix_temp_rescale_eff.html fix temp/rescale/eff +fix_temp_rescale.html fix temp/rescale +fix_tfmc.html fix tfmc +fix_tgnh_drude.html fix tgnpt/drude +fix_tgnh_drude.html fix tgnvt/drude +fix_thermal_conductivity.html fix thermal/conductivity +fix_ti_spring.html fix ti/spring +fix_tmd.html fix tmd +fix_ttm.html fix ttm +fix_ttm.html fix ttm/grid +fix_ttm.html fix ttm/mod +fix_tune_kspace.html fix tune/kspace +fix_vector.html fix vector +fix_viscosity.html fix viscosity +fix_viscous.html fix viscous +fix_viscous.html fix viscous/kk +fix_viscous_sphere.html fix viscous/sphere +fix_wall_body_polygon.html fix wall/body/polygon +fix_wall_body_polyhedron.html fix wall/body/polyhedron +fix_wall_ees.html fix wall/ees +fix_wall_ees.html fix wall/region/ees +fix_wall_gran_region.html fix wall/gran/region +fix_wall_gran.html fix wall/gran +fix_wall_gran.html fix wall/gran/kk +fix_wall_piston.html fix wall/piston +fix_wall_reflect.html fix wall/reflect +fix_wall_reflect.html fix wall/reflect/kk +fix_wall_reflect_stochastic.html fix wall/reflect/stochastic +fix_wall_region.html fix wall/region +fix_wall.html fix wall/colloid +fix_wall.html fix wall/harmonic +fix_wall.html fix wall/lepton +fix_wall.html fix wall/lj1043 +fix_wall.html fix wall/lj126 +fix_wall.html fix wall/lj93 +fix_wall.html fix wall/lj93/kk +fix_wall.html fix wall/morse +fix_wall.html fix wall/table +fix_wall_srd.html fix wall/srd +fix_widom.html fix widom +group2ndx.html group2ndx +group2ndx.html ndx2group +group.html group +hyper.html hyper +if.html if +improper_amoeba.html improper_style amoeba +improper_class2.html improper_style class2 +improper_class2.html improper_style class2/kk +improper_class2.html improper_style class2/omp +improper_coeff.html improper_coeff +improper_cossq.html improper_style cossq +improper_cossq.html improper_style cossq/omp +improper_cvff.html improper_style cvff +improper_cvff.html improper_style cvff/intel +improper_cvff.html improper_style cvff/omp +improper_distance.html improper_style distance +improper_distharm.html improper_style distharm +improper_fourier.html improper_style fourier +improper_fourier.html improper_style fourier/omp +improper_harmonic.html improper_style harmonic +improper_harmonic.html improper_style harmonic/intel +improper_harmonic.html improper_style harmonic/kk +improper_harmonic.html improper_style harmonic/omp +improper_hybrid.html improper_style hybrid +improper_inversion_harmonic.html improper_style inversion/harmonic +improper_none.html improper_style none +improper_ring.html improper_style ring +improper_ring.html improper_style ring/omp +improper_sqdistharm.html improper_style sqdistharm +improper_style.html improper_style +improper_umbrella.html improper_style umbrella +improper_umbrella.html improper_style umbrella/omp +improper_zero.html improper_style zero +include.html include +info.html info +jump.html jump +kim_commands.html kim_commands +kspace_modify.html kspace_modify +kspace_style.html kspace_style ewald +kspace_style.html kspace_style ewald/dipole +kspace_style.html kspace_style ewald/dipole/spin +kspace_style.html kspace_style ewald/disp +kspace_style.html kspace_style ewald/disp/dipole +kspace_style.html kspace_style ewald/electrode +kspace_style.html kspace_style ewald/omp +kspace_style.html kspace_style msm +kspace_style.html kspace_style msm/cg +kspace_style.html kspace_style msm/cg/omp +kspace_style.html kspace_style msm/dielectric +kspace_style.html kspace_style msm/omp +kspace_style.html kspace_style pppm +kspace_style.html kspace_style pppm/cg +kspace_style.html kspace_style pppm/cg/omp +kspace_style.html kspace_style pppm/dielectric +kspace_style.html kspace_style pppm/dipole +kspace_style.html kspace_style pppm/dipole/spin +kspace_style.html kspace_style pppm/disp +kspace_style.html kspace_style pppm/disp/dielectric +kspace_style.html kspace_style pppm/disp/intel +kspace_style.html kspace_style pppm/disp/omp +kspace_style.html kspace_style pppm/disp/tip4p +kspace_style.html kspace_style pppm/disp/tip4p/omp +kspace_style.html kspace_style pppm/electrode +kspace_style.html kspace_style pppm/electrode/intel +kspace_style.html kspace_style pppm/gpu +kspace_style.html kspace_style pppm/intel +kspace_style.html kspace_style pppm/kk +kspace_style.html kspace_style pppm/omp +kspace_style.html kspace_style pppm/stagger +kspace_style.html kspace_style pppm/tip4p +kspace_style.html kspace_style pppm/tip4p/omp +kspace_style.html kspace_style scafacos +labelmap.html labelmap +label.html label +lattice.html lattice +log.html log +mass.html mass +mdi.html mdi +minimize.html minimize +minimize.html minimize/kk +min_modify.html min_modify +min_spin.html min_style spin +min_style.html min_style +molecule.html molecule +neb.html neb +neb_spin.html neb/spin +neighbor.html neighbor +neigh_modify.html neigh_modify +newton.html newton +next.html next +package.html package +pair_adp.html pair_style adp +pair_adp.html pair_style adp/kk +pair_adp.html pair_style adp/omp +pair_agni.html 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+thermo_style.html thermo_style +third_order.html third_order +third_order.html third_order/kk +timer.html timer +timestep.html timestep +uncompute.html uncompute +undump.html undump +unfix.html unfix +units.html units +variable.html variable +velocity.html velocity +write_coeff.html write_coeff +write_data.html write_data +write_dump.html write_dump +write_restart.html write_restart diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp index 3e75cb56d4..c2afb28342 100644 --- a/tools/lammps-gui/highlighter.cpp +++ b/tools/lammps-gui/highlighter.cpp @@ -18,18 +18,23 @@ Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent) HighlightingRule rule; outputFormat.setForeground(Qt::darkYellow); + outputFormat.setFontWeight(QFont::Bold); readFormat.setForeground(Qt::magenta); + readFormat.setFontWeight(QFont::Bold); latticeFormat.setForeground(Qt::darkGreen); + latticeFormat.setFontWeight(QFont::Bold); particleFormat.setForeground(Qt::darkRed); + particleFormat.setFontWeight(QFont::Bold); setupFormat.setForeground(Qt::darkCyan); - runFormat.setForeground(Qt::green); + setupFormat.setFontWeight(QFont::Bold); + runFormat.setForeground(Qt::darkBlue); runFormat.setFontWeight(QFont::Bold); defineFormat.setForeground(Qt::darkMagenta); defineFormat.setFontWeight(QFont::Bold); numberFormat.setForeground(Qt::blue); commentFormat.setForeground(Qt::red); - stringFormat.setForeground(Qt::cyan); + stringFormat.setForeground(Qt::darkGreen); stringFormat.setFontWeight(QFont::Normal); const QString output_keywords[] = { @@ -202,11 +207,44 @@ Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent) void Highlighter::highlightBlock(const QString &text) { + auto style = QRegularExpression("^(fix|compute|dump|set)\\s+(\\w+)\\s+(\\S+)\\s+(\\S+)").match(text); + auto force = QRegularExpression("^(atom_style|pair_style|bond_style|angle_style|dihedral_style|improper_style|kspace_style)\\s+(\\S+)").match(text); + auto defs = QRegularExpression("^(group|variable)\\s+(\\S+)\\s+(\\S+)").match(text); + auto undo = QRegularExpression("^(unfix|uncompute|undump)\\s+(\\w+)").match(text); + bool do_style = true; + bool do_force = true; + bool do_defs = true; + bool do_undo = true; for (const HighlightingRule &rule : qAsConst(highlightingRules)) { QRegularExpressionMatchIterator matchIterator = rule.pattern.globalMatch(text); while (matchIterator.hasNext()) { QRegularExpressionMatch match = matchIterator.next(); - setFormat(match.capturedStart(), match.capturedLength(), rule.format); + // special treatment for fix/compute/dump styles etc. + if (style.hasMatch() && do_style) { + setFormat(style.capturedStart(1), style.capturedLength(1), defineFormat); + setFormat(style.capturedStart(2), style.capturedLength(2), numberFormat); + setFormat(style.capturedStart(3), style.capturedLength(3), stringFormat); + setFormat(style.capturedStart(4), style.capturedLength(4), runFormat); + do_style = false; + // special treatment for force styles styles + } else if (force.hasMatch() && do_force) { + setFormat(force.capturedStart(1), force.capturedLength(1), particleFormat); + setFormat(force.capturedStart(2), force.capturedLength(2), runFormat); + do_force = false; + // special treatment for undo commands + } else if (undo.hasMatch() && do_undo) { + setFormat(undo.capturedStart(1), undo.capturedLength(1), defineFormat); + setFormat(undo.capturedStart(2), undo.capturedLength(2), stringFormat); + do_undo = false; + // special treatment for some definitions + } else if (defs.hasMatch() && do_defs) { + setFormat(defs.capturedStart(1), defs.capturedLength(1), particleFormat); + setFormat(defs.capturedStart(2), defs.capturedLength(2), stringFormat); + setFormat(defs.capturedStart(3), defs.capturedLength(3), runFormat); + do_defs = false; + } else { + setFormat(match.capturedStart(), match.capturedLength(), rule.format); + } } } } diff --git a/tools/lammps-gui/icons/hicolor/128x128/apps/lammps.png 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@@ -25,15 +26,21 @@ #include #include #include +#include #include #include #include +#include #include #include #include +#include -ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) : - QDialog(parent), imageLabel(new QLabel), scrollArea(new QScrollArea), menuBar(new QMenuBar) +static const QString blank(" "); + +ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) : + QDialog(parent), imageLabel(new QLabel), scrollArea(new QScrollArea), menuBar(new QMenuBar), + lammps(_lammps), group("all"), filename(fileName) { imageLabel->setBackgroundRole(QPalette::Base); imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored); @@ -42,8 +49,6 @@ ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) : scrollArea->setBackgroundRole(QPalette::Dark); scrollArea->setWidget(imageLabel); - scrollArea->setMouseTracking(true); - scrollArea->installEventFilter(this); scrollArea->setVisible(false); buttonBox = new QDialogButtonBox(QDialogButtonBox::Close); @@ -52,23 +57,72 @@ ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) : connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject); QVBoxLayout *mainLayout = new QVBoxLayout; - mainLayout->addWidget(menuBar); + + auto *dossao = new QPushButton(QIcon(":/hd-img.png"), ""); + dossao->setCheckable(true); + auto *doanti = new QPushButton(QIcon(":/antialias.png"), ""); + doanti->setCheckable(true); + auto *dobox = new QPushButton(QIcon(":/system-box.png"), ""); + dobox->setCheckable(true); + auto *doaxes = new QPushButton(QIcon(":/axes-img.png"), ""); + doaxes->setCheckable(true); + auto *zoomin = new QPushButton(QIcon(":/gtk-zoom-in.png"), ""); + auto *zoomout = new QPushButton(QIcon(":/gtk-zoom-out.png"), ""); + auto *rotleft = new QPushButton(QIcon(":/object-rotate-left.png"), ""); + auto *rotright = new QPushButton(QIcon(":/object-rotate-right.png"), ""); + auto *rotup = new QPushButton(QIcon(":/gtk-go-up.png"), ""); + auto *rotdown = new QPushButton(QIcon(":/gtk-go-down.png"), ""); + auto *reset = new QPushButton(QIcon(":/gtk-zoom-fit.png"), ""); + auto *combo = new QComboBox; + combo->setObjectName("group"); + int ngroup = lammps->id_count("group"); + char gname[64]; + for (int i = 0; i < ngroup; ++i) { + lammps->id_name("group", i, gname, 64); + combo->addItem(gname); + } + + QHBoxLayout *menuLayout = new QHBoxLayout; + menuLayout->addWidget(menuBar); + menuLayout->addWidget(dossao); + menuLayout->addWidget(doanti); + menuLayout->addWidget(dobox); + menuLayout->addWidget(doaxes); + menuLayout->addWidget(zoomin); + menuLayout->addWidget(zoomout); + menuLayout->addWidget(rotleft); + menuLayout->addWidget(rotright); + menuLayout->addWidget(rotup); + menuLayout->addWidget(rotdown); + menuLayout->addWidget(reset); + menuLayout->addWidget(new QLabel(" Group: ")); + menuLayout->addWidget(combo); + + connect(dossao, &QPushButton::released, this, &ImageViewer::toggle_ssao); + connect(doanti, &QPushButton::released, this, &ImageViewer::toggle_anti); + connect(dobox, &QPushButton::released, this, &ImageViewer::toggle_box); + connect(doaxes, &QPushButton::released, this, &ImageViewer::toggle_axes); + connect(zoomin, &QPushButton::released, this, &ImageViewer::do_zoom_in); + connect(zoomout, &QPushButton::released, this, &ImageViewer::do_zoom_out); + connect(rotleft, &QPushButton::released, this, &ImageViewer::do_rot_left); + connect(rotright, &QPushButton::released, this, &ImageViewer::do_rot_right); + connect(rotup, &QPushButton::released, this, &ImageViewer::do_rot_up); + connect(rotdown, &QPushButton::released, this, &ImageViewer::do_rot_down); + connect(reset, &QPushButton::released, this, &ImageViewer::reset_view); + connect(combo, SIGNAL(currentIndexChanged(int)), this, SLOT(change_group(int))); + + mainLayout->addLayout(menuLayout); mainLayout->addWidget(scrollArea); mainLayout->addWidget(buttonBox); - setWindowTitle(QString("Image Viewer: ") + QFileInfo(fileName).completeBaseName()); - + setWindowTitle(QString("Image Viewer: ") + QFileInfo(fileName).fileName()); createActions(); - QImageReader reader(fileName); - reader.setAutoTransform(true); - const QImage newImage = reader.read(); - if (newImage.isNull()) { - QMessageBox::warning(this, QGuiApplication::applicationDisplayName(), - tr("Cannot load %1: %2").arg(fileName, reader.errorString())); - return; - } - image = newImage; - imageLabel->setPixmap(QPixmap::fromImage(image)); + reset_view(); + dobox->setChecked(showbox); + doaxes->setChecked(showaxes); + dossao->setChecked(usessao); + doanti->setChecked(antialias); + scaleFactor = 1.0; resize(image.width() + 20, image.height() + 50); @@ -79,6 +133,181 @@ ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) : setLayout(mainLayout); } +void ImageViewer::reset_view() +{ + QSettings settings; + settings.beginGroup("snapshot"); + zoom = settings.value("zoom", 1.0).toDouble(); + hrot = settings.value("hrot", 60).toInt(); + vrot = settings.value("vrot", 30).toInt(); + showbox = settings.value("box", true).toBool(); + showaxes = settings.value("axes", false).toBool(); + usessao = settings.value("ssao", false).toBool(); + antialias = settings.value("antialias", false).toBool(); + settings.endGroup(); + + // reset state of checkable push buttons and combo box (after main layout is set up) + auto *lo = layout(); + if (lo) { + // grab layout manager for the top bar + lo = lo->itemAt(0)->layout(); + // grab the first 4 buttons after the menu bar + auto *button = qobject_cast(lo->itemAt(1)->widget()); + button->setChecked(usessao); + button = qobject_cast(lo->itemAt(2)->widget()); + button->setChecked(antialias); + button = qobject_cast(lo->itemAt(3)->widget()); + button->setChecked(showbox); + button = qobject_cast(lo->itemAt(4)->widget()); + button->setChecked(showaxes); + // grab the last entry -> group selector + auto *cb = qobject_cast(lo->itemAt(lo->count() - 1)->widget()); + cb->setCurrentText("all"); + } + createImage(); +} + +void ImageViewer::toggle_ssao() +{ + QPushButton *button = qobject_cast(sender()); + usessao = !usessao; + button->setChecked(usessao); + createImage(); +} + +void ImageViewer::toggle_anti() +{ + QPushButton *button = qobject_cast(sender()); + antialias = !antialias; + button->setChecked(antialias); + createImage(); +} + +void ImageViewer::toggle_box() +{ + QPushButton *button = qobject_cast(sender()); + showbox = !showbox; + button->setChecked(showbox); + createImage(); +} + +void ImageViewer::toggle_axes() +{ + QPushButton *button = qobject_cast(sender()); + showaxes = !showaxes; + button->setChecked(showaxes); + createImage(); +} + +void ImageViewer::do_zoom_in() +{ + zoom = zoom * 1.1; + if (zoom > 5.0) zoom = 5.0; + createImage(); +} + +void ImageViewer::do_zoom_out() +{ + zoom = zoom / 1.1; + if (zoom < 0.5) zoom = 0.5; + createImage(); +} + +void ImageViewer::do_rot_left() +{ + vrot -= 15; + if (vrot < -180) vrot += 360; + createImage(); +} + +void ImageViewer::do_rot_right() +{ + vrot += 15; + if (vrot > 180) vrot -= 360; + createImage(); +} + +void ImageViewer::do_rot_down() +{ + hrot -= 15; + if (hrot < 0) hrot += 360; + createImage(); +} + +void ImageViewer::do_rot_up() +{ + hrot += 15; + if (hrot > 360) hrot -= 360; + createImage(); +} + +void ImageViewer::change_group(int idx) +{ + QComboBox *box = findChild("group"); + if (box) group = box->currentText(); + createImage(); +} + +void ImageViewer::createImage() +{ + QSettings settings; + QString dumpcmd = QString("write_dump ") + group + " image "; + QDir dumpdir(QDir::tempPath()); + QFile dumpfile(dumpdir.absoluteFilePath(filename + ".ppm")); + dumpcmd += dumpfile.fileName(); + + settings.beginGroup("snapshot"); + int aa = antialias ? 2 : 1; + int xsize = settings.value("xsize", 800).toInt() * aa; + int ysize = settings.value("ysize", 600).toInt() * aa; + int hhrot = (hrot > 180) ? 360 - hrot : hrot; + + dumpcmd += blank + settings.value("color", "type").toString(); + dumpcmd += blank + settings.value("diameter", "type").toString(); + dumpcmd += QString(" size ") + QString::number(xsize) + blank + QString::number(ysize); + dumpcmd += QString(" zoom ") + QString::number(zoom); + lammps->command(dumpcmd.toLocal8Bit()); + if (lammps->extract_setting("dimension") == 3) { + dumpcmd += QString(" view ") + QString::number(hhrot) + blank + QString::number(vrot); + } + if (usessao) dumpcmd += QString(" ssao yes 453983 0.75"); + if (showbox) + dumpcmd += QString(" box yes 0.025"); + else + dumpcmd += QString(" box no 0.0"); + + if (showaxes) + dumpcmd += QString(" axes yes 0.2 0.025"); + else + dumpcmd += QString(" axes no 0.0 0.0"); + + dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString(); + dumpcmd += " backcolor " + settings.value("background", "black").toString(); + settings.endGroup(); + + lammps->command(dumpcmd.toLocal8Bit()); + + QImageReader reader(dumpfile.fileName()); + reader.setAutoTransform(true); + const QImage newImage = reader.read(); + + if (newImage.isNull()) { + QMessageBox::warning( + this, QGuiApplication::applicationDisplayName(), + QString("Cannot load %1: %2").arg(dumpfile.fileName(), reader.errorString())); + return; + } + dumpfile.remove(); + + settings.beginGroup("snapshot"); + xsize = settings.value("xsize", 800).toInt(); + ysize = settings.value("ysize", 600).toInt(); + settings.endGroup(); + // scale back to achieve antialiasing + image = newImage.scaled(xsize, ysize, Qt::IgnoreAspectRatio, Qt::SmoothTransformation); + imageLabel->setPixmap(QPixmap::fromImage(image)); +} + void ImageViewer::saveAs() { QString fileName = QFileDialog::getSaveFileName(this, "Save Image File As", QString(), @@ -90,12 +319,12 @@ void ImageViewer::copy() {} void ImageViewer::zoomIn() { - scaleImage(1.1); + scaleImage(1.25); } void ImageViewer::zoomOut() { - scaleImage(0.9); + scaleImage(0.8); } void ImageViewer::normalSize() @@ -119,38 +348,44 @@ void ImageViewer::saveFile(const QString &fileName) void ImageViewer::createActions() { - QMenu *fileMenu = menuBar->addMenu(tr("&File")); + QMenu *fileMenu = menuBar->addMenu("&File"); - saveAsAct = fileMenu->addAction(tr("&Save As..."), this, &ImageViewer::saveAs); + saveAsAct = fileMenu->addAction("&Save As...", this, &ImageViewer::saveAs); + saveAsAct->setIcon(QIcon(":/document-save-as.png")); saveAsAct->setEnabled(false); fileMenu->addSeparator(); - copyAct = fileMenu->addAction(tr("&Copy"), this, &ImageViewer::copy); + copyAct = fileMenu->addAction("&Copy", this, &ImageViewer::copy); + copyAct->setIcon(QIcon(":/edit-copy.png")); copyAct->setShortcut(QKeySequence::Copy); copyAct->setEnabled(false); fileMenu->addSeparator(); - QAction *exitAct = fileMenu->addAction(tr("&Close"), this, &QWidget::close); - exitAct->setShortcut(tr("Ctrl+W")); + QAction *exitAct = fileMenu->addAction("&Close", this, &QWidget::close); + exitAct->setIcon(QIcon(":/window-close.png")); + exitAct->setShortcut(QKeySequence::fromString("Ctrl+W")); - QMenu *viewMenu = menuBar->addMenu(tr("&View")); + QMenu *viewMenu = menuBar->addMenu("&View"); - zoomInAct = viewMenu->addAction(tr("Zoom &In (10%)"), this, &ImageViewer::zoomIn); + zoomInAct = viewMenu->addAction("Image Zoom &In (25%)", this, &ImageViewer::zoomIn); zoomInAct->setShortcut(QKeySequence::ZoomIn); + zoomInAct->setIcon(QIcon(":/gtk-zoom-in.png")); zoomInAct->setEnabled(false); - zoomOutAct = viewMenu->addAction(tr("Zoom &Out (10%)"), this, &ImageViewer::zoomOut); + zoomOutAct = viewMenu->addAction("Image Zoom &Out (25%)", this, &ImageViewer::zoomOut); zoomOutAct->setShortcut(QKeySequence::ZoomOut); + zoomOutAct->setIcon(QIcon(":/gtk-zoom-out.png")); zoomOutAct->setEnabled(false); - normalSizeAct = viewMenu->addAction(tr("&Normal Size"), this, &ImageViewer::normalSize); - normalSizeAct->setShortcut(tr("Ctrl+S")); + normalSizeAct = viewMenu->addAction("&Reset Image Size", this, &ImageViewer::normalSize); + normalSizeAct->setShortcut(QKeySequence::fromString("Ctrl+0")); + normalSizeAct->setIcon(QIcon(":/gtk-zoom-fit.png")); normalSizeAct->setEnabled(false); viewMenu->addSeparator(); - fitToWindowAct = viewMenu->addAction(tr("&Fit to Window"), this, &ImageViewer::fitToWindow); + fitToWindowAct = viewMenu->addAction("&Fit to Window", this, &ImageViewer::fitToWindow); fitToWindowAct->setEnabled(false); fitToWindowAct->setCheckable(true); - fitToWindowAct->setShortcut(tr("Ctrl+F")); + fitToWindowAct->setShortcut(QKeySequence::fromString("Ctrl+=")); } void ImageViewer::updateActions() @@ -183,27 +418,6 @@ void ImageViewer::adjustScrollBar(QScrollBar *scrollBar, double factor) int(factor * scrollBar->value() + ((factor - 1) * scrollBar->pageStep() / 2))); } -bool ImageViewer::eventFilter(QObject *, QEvent *event) -{ - if (event->type() == QEvent::Wheel) { - wheelEvent((QWheelEvent *)event); - return true; - } - return false; -} - -void ImageViewer::wheelEvent(QWheelEvent *event) -{ - QPoint num = event->angleDelta(); - if (!num.isNull()) { - if (num.y() > 0) - zoomIn(); - else - zoomOut(); - } - event->accept(); -} - // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h index edd66c9e73..b81e5b0d59 100644 --- a/tools/lammps-gui/imageviewer.h +++ b/tools/lammps-gui/imageviewer.h @@ -14,8 +14,10 @@ #ifndef IMAGEVIEWER_H #define IMAGEVIEWER_H +#include #include #include +#include class QAction; class QMenuBar; @@ -25,13 +27,15 @@ class QObject; class QScrollArea; class QScrollBar; class QStatusBar; -class QWheelEvent; +class LammpsWrapper; +class QComboBox; class ImageViewer : public QDialog { Q_OBJECT public: - explicit ImageViewer(const QString &fileName, QWidget *parent = nullptr); + explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, + QWidget *parent = nullptr); private slots: void saveAs(); @@ -41,14 +45,28 @@ private slots: void normalSize(); void fitToWindow(); + void reset_view(); + void toggle_ssao(); + void toggle_anti(); + void toggle_box(); + void toggle_axes(); + void do_zoom_in(); + void do_zoom_out(); + void do_rot_left(); + void do_rot_right(); + void do_rot_up(); + void do_rot_down(); + void change_group(int); + +public: + void createImage(); + private: void createActions(); void updateActions(); void saveFile(const QString &fileName); void scaleImage(double factor); void adjustScrollBar(QScrollBar *scrollBar, double factor); - bool eventFilter(QObject *object, QEvent *event); - void wheelEvent(QWheelEvent *event); private: QImage image; @@ -64,6 +82,13 @@ private slots: QAction *zoomOutAct; QAction *normalSizeAct; QAction *fitToWindowAct; + + LammpsWrapper *lammps; + QString group; + QString filename; + int hrot, vrot; + double zoom; + bool showbox, showaxes, antialias, usessao; }; #endif diff --git a/tools/lammps-gui/lammps-gui.desktop b/tools/lammps-gui/lammps-gui.desktop new file mode 100644 index 0000000000..ffd903b1d9 --- /dev/null +++ b/tools/lammps-gui/lammps-gui.desktop @@ -0,0 +1,11 @@ +[Desktop Entry] +Version=1.0 +Type=Application +Categories=Education;Science +MimeType=text/x-application-lammps +Exec=lammps-gui %f +Name=The LAMMPS GUI +Terminal=false +GenericName=LAMMPS MD Simulator GUI +Keywords=MD Simulation;LAMMPS;Molecular Dynamics;N-Body +Icon=lammps diff --git a/tools/lammps-gui/lammps-input.xml b/tools/lammps-gui/lammps-input.xml new file mode 100644 index 0000000000..20e1646316 --- /dev/null +++ b/tools/lammps-gui/lammps-input.xml @@ -0,0 +1,8 @@ + + + + LAMMPS input file + + + + diff --git a/tools/lammps-gui/lammps-logo.png b/tools/lammps-gui/lammps-logo.png new file mode 100644 index 0000000000000000000000000000000000000000..511f064b8aaa83ef40a25b719607358e0edc4265 GIT binary patch literal 68913 zcmYg$WmFtZwCxP;7J|FGyAJMd!AWp;x4|8P2e;rF+}$CALvVM81eeEm-@0qvAKk0F zx@&jWK6R?<>^f1Z$}*@(1V{h?098&_QXK#Q#(!L!AwYecNgyEKkAg632?

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zo>~T=1a4gV#p>v{iF>UJUqZ~D8~6$qlBj0Sz3j|>r<+crX3s9HX4>7h8EFO03)L%M z65Q*Ebg5utiI!XpZxrhEVsEB$?dzSrdjSB9NoH;nl9XHcHfQ#FrDwZWH`{StL@aLk z^>gKmpXun<@qctx#m?oxEhB7j>POB*W9r$)=oc2gdU4k&pGHaw2u6Z=XZ~>c(&q%N zEg0s`AK=h{NMdo*ubnGj`EQ+eyBq543!zt+u*s+wI^*?;@3*>91ONz9b8D9*YzaR|$gpfvcuXd(<`OCyv7^x98&%|MXWR(#&w6E93zT?b%Yrz;E z&%5<&l9CiWj=j0o+>4b1WL3^54Y(Qw~j5uw{&7?yZBP&!e0VF7UElc3ChWv_?{|X{?e`9P_N(VjZ-9wkgVOnckD^G`%(Y^ zuxQR}j7y5ec^rE)&6$1G%YStnzT7DthByfTAYsL;o}9n<1r}UiNT=FSN(GV>Mr^-% zxpMuR{`|8GUp4#*zcq_+qK$8J`i0un&))X!6gl%J5w-x}Bq+P(U5* z#xX=PjaxzEV&&@Bg6jT-baJl-ZdsB|!Gg${tWQ4E82$T&+L+^%Pa~WJf|6j~nLjdr z;co=3{DdEX@W-Vq-;q0VNAAc!ACX?KN_R)@$Q`*O|6B##*@8QANAAd-tLl#2kvnon z?p#%O #include #include +#include #include #include +#include #include #include #include #include +#include #include #include #include @@ -45,13 +51,8 @@ #include #endif -#if defined(_WIN32) -#include -#else -#include -#endif - static const QString blank(" "); +static constexpr int MAXRECENT = 5; // duplicate string static char *mystrdup(const std::string &text) @@ -61,69 +62,141 @@ static char *mystrdup(const std::string &text) return tmp; } +// find if executable is in path +// https://stackoverflow.com/a/51041497 + +static bool has_exe(const QString &exe) +{ + QProcess findProcess; + QStringList arguments; + arguments << exe; +#if defined(_WIN32) + findProcess.start("where", arguments); +#else + findProcess.start("which", arguments); +#endif + findProcess.setReadChannel(QProcess::ProcessChannel::StandardOutput); + + if (!findProcess.waitForFinished()) return false; // Not found or which does not work + + QString retStr(findProcess.readAll()); + retStr = retStr.trimmed(); + + QFile file(retStr); + QFileInfo check_file(file); + if (check_file.exists() && check_file.isFile()) + return true; // Found! + else + return false; // Not found! +} + LammpsGui::LammpsGui(QWidget *parent, const char *filename) : QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr), - status(nullptr), logwindow(nullptr), imagewindow(nullptr), logupdater(nullptr), - dirstatus(nullptr), progress(nullptr), prefdialog(nullptr) + status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(nullptr), + logupdater(nullptr), dirstatus(nullptr), progress(nullptr), prefdialog(nullptr), + lammpsstatus(nullptr) { + // enforce using the plain ASCII C locale within the GUI. + QLocale::setDefault(QLocale("C")); + + // register QList + qRegisterMetaTypeStreamOperators>("QList"); + ui->setupUi(this); this->setCentralWidget(ui->textEdit); highlighter = new Highlighter(ui->textEdit->document()); capturer = new StdCapture; current_file.clear(); current_dir = QDir(".").absolutePath(); - recent_files.clear(); QCoreApplication::setOrganizationName("The LAMMPS Developers"); QCoreApplication::setOrganizationDomain("lammps.org"); QCoreApplication::setApplicationName("LAMMPS GUI"); - // restorge and initialize settings + // restore and initialize settings QSettings settings; - // check and initialize nthreads setting. Default is to use max, - // but not override OMP_NUM_THREADS and preferences setting. +#if defined(LAMMPS_GUI_USE_PLUGIN) + plugin_path.clear(); + std::string deffile = settings.value("plugin_path", "liblammps.so").toString().toStdString(); + for (const char *libfile : {deffile.c_str(), "./liblammps.so", "liblammps.dylib", + "./liblammps.dylib", "liblammps.dll"}) { + if (lammps.load_lib(libfile)) { + auto canonical = QFileInfo(libfile).canonicalFilePath(); + plugin_path = canonical.toStdString(); + settings.setValue("plugin_path", canonical); + break; + } + } + + if (plugin_path.empty()) { + // none of the plugin paths could load, remove key + settings.remove("plugin_path"); + QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file"); + exit(1); + } +#endif + + // switch configured accelerator back to "none" if needed. + int accel = settings.value("accelerator", AcceleratorTab::None).toInt(); + if (accel == AcceleratorTab::Opt) { + if (!lammps.config_has_package("OPT")) + settings.setValue("accelerator", AcceleratorTab::None); + } else if (accel == AcceleratorTab::OpenMP) { + if (!lammps.config_has_package("OPENMP")) + settings.setValue("accelerator", AcceleratorTab::None); + } else if (accel == AcceleratorTab::Intel) { + if (!lammps.config_has_package("INTEL")) + settings.setValue("accelerator", AcceleratorTab::None); + } else if (accel == AcceleratorTab::Gpu) { + if (!lammps.config_has_package("GPU") || !lammps.has_gpu_device()) + settings.setValue("accelerator", AcceleratorTab::None); + } else if (accel == AcceleratorTab::Kokkos) { + if (!lammps.config_has_package("KOKKOS")) + settings.setValue("accelerator", AcceleratorTab::None); + } + + // check and initialize nthreads setting. Default is to use max if there + // is no preference but do not override OMP_NUM_THREADS #if defined(_OPENMP) // use maximum number of available threads unless OMP_NUM_THREADS was set int nthreads = settings.value("nthreads", omp_get_max_threads()).toInt(); -#if _WIN32 - if (!getenv("OMP_NUM_THREADS")) { - _putenv_s("OMP_NUM_THREADS", std::to_string(nthreads).c_str()); + if (!qEnvironmentVariableIsSet("OMP_NUM_THREADS")) { + qputenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str()); } -#else - setenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str(), 0); -#endif #else int nthreads = settings.value("nthreads", 1).toInt(); #endif settings.setValue("nthreads", QString::number(nthreads)); - const char *tmpdir = getenv("TMPDIR"); - if (!tmpdir) tmpdir = getenv("TMP"); - if (!tmpdir) tmpdir = getenv("TEMPDIR"); - if (!tmpdir) tmpdir = getenv("TEMP"); -#if _WIN32 - if (!tmpdir) tmpdir = "C:\\Windows\\Temp"; -#else - if (!tmpdir) tmpdir = "/tmp"; -#endif - settings.setValue("tempdir", QString(tmpdir)); - lammps_args.clear(); lammps_args.push_back(mystrdup("LAMMPS-GUI")); lammps_args.push_back(mystrdup("-log")); lammps_args.push_back(mystrdup("none")); setWindowIcon(QIcon(":/lammps-icon-128x128.png")); -#if (__APPLE__) - QFont text_font("Menlo"); -#else - QFont text_font(":/Monospace.ttf"); -#endif - text_font.setStyleHint(QFont::TypeWriter); + + QFont all_font("Arial", -1); + all_font.setStyleHint(QFont::SansSerif, QFont::PreferOutline); + all_font.fromString(settings.value("allfont", all_font.toString()).toString()); + settings.setValue("allfont", all_font.toString()); + QApplication::setFont(all_font); + + QFont text_font("Monospace", -1); + text_font.setStyleHint(QFont::Monospace, QFont::PreferOutline); + text_font.fromString(settings.value("textfont", text_font.toString()).toString()); + settings.setValue("textfont", text_font.toString()); ui->textEdit->document()->setDefaultFont(text_font); ui->textEdit->setMinimumSize(600, 400); + update_recents(); + + // check if we have OVITO and VMD installed and deacivate actions if not + ui->actionView_in_OVITO->setEnabled(has_exe("ovito")); + ui->actionView_in_OVITO->setData("ovito"); + ui->actionView_in_VMD->setEnabled(has_exe("vmd")); + ui->actionView_in_VMD->setData("vmd"); + connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document); connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open); connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save); @@ -136,12 +209,25 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo); connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer); connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run); - connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::view_image); + connect(ui->actionSet_Variables, &QAction::triggered, this, &LammpsGui::edit_variables); + connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::render_image); connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about); connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help); + connect(ui->actionLAMMPS_GUI_Howto, &QAction::triggered, this, &LammpsGui::howto); connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual); connect(ui->actionPreferences, &QAction::triggered, this, &LammpsGui::preferences); connect(ui->actionDefaults, &QAction::triggered, this, &LammpsGui::defaults); + connect(ui->actionView_in_OVITO, &QAction::triggered, this, &LammpsGui::start_exe); + connect(ui->actionView_in_VMD, &QAction::triggered, this, &LammpsGui::start_exe); + connect(ui->actionView_Log_Window, &QAction::triggered, this, &LammpsGui::view_log); + connect(ui->actionView_Graph_Window, &QAction::triggered, this, &LammpsGui::view_chart); + connect(ui->actionView_Image_Window, &QAction::triggered, this, &LammpsGui::view_image); + connect(ui->action_1, &QAction::triggered, this, &LammpsGui::open_recent); + connect(ui->action_2, &QAction::triggered, this, &LammpsGui::open_recent); + connect(ui->action_3, &QAction::triggered, this, &LammpsGui::open_recent); + connect(ui->action_4, &QAction::triggered, this, &LammpsGui::open_recent); + connect(ui->action_5, &QAction::triggered, this, &LammpsGui::open_recent); + connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this, &LammpsGui::modified); @@ -151,46 +237,30 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : ui->actionPaste->setEnabled(false); #endif + lammpsstatus = new QLabel(QString()); + auto pix = QPixmap(":/lammps-icon-128x128.png"); + lammpsstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio)); + ui->statusbar->addWidget(lammpsstatus); + lammpsstatus->hide(); status = new QLabel("Ready."); status->setFixedWidth(300); ui->statusbar->addWidget(status); dirstatus = new QLabel(QString(" Directory: ") + current_dir); - dirstatus->setMinimumWidth(500); + dirstatus->setMinimumWidth(400); ui->statusbar->addWidget(dirstatus); progress = new QProgressBar(); progress->setRange(0, 1000); - progress->setMinimumWidth(500); + progress->setMinimumWidth(400); progress->hide(); dirstatus->show(); ui->statusbar->addWidget(progress); -#if defined(LAMMPS_GUI_USE_PLUGIN) - plugin_path.clear(); - std::string deffile = settings.value("plugin_path", "liblammps.so").toString().toStdString(); - for (const char *libfile : {deffile.c_str(), "./liblammps.so", "liblammps.dylib", - "./liblammps.dylib", "liblammps.dll"}) { - if (lammps.load_lib(libfile)) { - auto canonical = QFileInfo(libfile).canonicalFilePath(); - plugin_path = canonical.toStdString(); - settings.setValue("plugin_path", canonical); - break; - } - } - - if (plugin_path.empty()) { - // none of the plugin paths could load, remove key - settings.remove("plugin_path"); - QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file"); - // QCoreApplication::quit(); - exit(1); - } -#endif - if (filename) { open_file(filename); } else { setWindowTitle(QString("LAMMPS-GUI - *unknown*")); } + resize(settings.value("mainx", "500").toInt(), settings.value("mainy", "320").toInt()); } LammpsGui::~LammpsGui() @@ -201,6 +271,7 @@ LammpsGui::~LammpsGui() delete status; delete logwindow; delete imagewindow; + delete chartwindow; delete dirstatus; } @@ -210,6 +281,7 @@ void LammpsGui::new_document() ui->textEdit->document()->setPlainText(QString()); lammps.close(); + lammpsstatus->hide(); setWindowTitle(QString("LAMMPS-GUI - *unknown*")); } @@ -219,6 +291,171 @@ void LammpsGui::open() open_file(fileName); } +void LammpsGui::open_recent() +{ + QAction *act = qobject_cast(sender()); + if (act) open_file(act->data().toString()); +} + +void LammpsGui::start_exe() +{ + if (!lammps.extract_setting("box_exists")) return; + QAction *act = qobject_cast(sender()); + if (act) { + auto exe = act->data().toString(); + QString datacmd = "write_data "; + QDir datadir(QDir::tempPath()); + QFile datafile(datadir.absoluteFilePath(current_file + ".data")); + datacmd += datafile.fileName(); + if (exe == "vmd") { + QStringList args; + QFile vmdfile(datadir.absoluteFilePath(current_file + ".vmd")); + vmdfile.open(QIODevice::WriteOnly); + vmdfile.write("package require topotools\n"); + vmdfile.write("topo readlammpsdata "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write("\ntopo guessatom lammps data\n"); + vmdfile.write("animate write psf "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write(".psf\nanimate write dcd "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write(".dcd\nmol delete top\nmol new "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write(".psf type psf waitfor all\nmol addfile "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write(".dcd type dcd waitfor all\nfile delete "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write(" "); + vmdfile.write(vmdfile.fileName().toLocal8Bit()); + vmdfile.write(" "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write(".dcd "); + vmdfile.write(datafile.fileName().toLocal8Bit()); + vmdfile.write(".psf\n"); + vmdfile.close(); + args << "-e" << vmdfile.fileName(); + lammps.command(datacmd.toLocal8Bit()); + auto *vmd = new QProcess(this); + vmd->start(exe, args); + } + if (exe == "ovito") { + QStringList args; + args << datafile.fileName(); + lammps.command(datacmd.toLocal8Bit()); + auto *ovito = new QProcess(this); + ovito->start(exe, args); + } + } +} + +void LammpsGui::update_recents(const QString &filename) +{ + QSettings settings; + recent = settings.value("recent").value>(); + + for (int i = 0; i < recent.size(); ++i) { + QFileInfo fi(recent[i]); + if (!fi.isReadable()) { + recent.removeAt(i); + i = 0; + } + } + + if (!filename.isEmpty() && !recent.contains(filename)) recent.prepend(filename); + if (recent.size() > 5) recent.removeLast(); + settings.setValue("recent", QVariant::fromValue(recent)); + + ui->action_1->setVisible(false); + if ((recent.size() > 0) && !recent[0].isEmpty()) { + QFileInfo fi(recent[0]); + ui->action_1->setText(QString("&1. ") + fi.fileName()); + ui->action_1->setData(recent[0]); + ui->action_1->setVisible(true); + } + ui->action_2->setVisible(false); + if ((recent.size() > 1) && !recent[1].isEmpty()) { + QFileInfo fi(recent[1]); + ui->action_2->setText(QString("&2. ") + fi.fileName()); + ui->action_2->setData(recent[1]); + ui->action_2->setVisible(true); + } + ui->action_3->setVisible(false); + if ((recent.size() > 2) && !recent[2].isEmpty()) { + QFileInfo fi(recent[2]); + ui->action_3->setText(QString("&3. ") + fi.fileName()); + ui->action_3->setData(recent[2]); + ui->action_3->setVisible(true); + } + ui->action_4->setVisible(false); + if ((recent.size() > 3) && !recent[3].isEmpty()) { + QFileInfo fi(recent[3]); + ui->action_4->setText(QString("&4. ") + fi.fileName()); + ui->action_4->setData(recent[3]); + ui->action_4->setVisible(true); + } + ui->action_5->setVisible(false); + if ((recent.size() > 4) && !recent[4].isEmpty()) { + QFileInfo fi(recent[4]); + ui->action_5->setText(QString("&5. ") + fi.fileName()); + ui->action_5->setData(recent[4]); + ui->action_5->setVisible(true); + } +} + +void LammpsGui::update_variables() +{ + const auto doc = ui->textEdit->toPlainText().split('\n'); + QStringList known; + QRegularExpression indexvar("^\\s*variable\\s+(\\w+)\\s+index\\s+(.*)"); + QRegularExpression anyvar("^\\s*variable\\s+(\\w+)\\s+(\\w+)\\s+(.*)"); + QRegularExpression usevar("(\\$(\\w)|\\${(\\w+)})"); + QRegularExpression refvar("v_(\\w+)"); + + // forget previously listed variables + variables.clear(); + + for (const auto &line : doc) { + + // first find variable definitions. + // index variables are special since they can be overridden from the command line + auto index = indexvar.match(line); + auto any = anyvar.match(line); + + if (index.hasMatch()) { + if (index.lastCapturedIndex() >= 2) { + auto name = index.captured(1); + if (!known.contains(name)) { + variables.append(qMakePair(name, index.captured(2))); + known.append(name); + } + } + } else if (any.hasMatch()) { + if (any.lastCapturedIndex() >= 3) { + auto name = any.captured(1); + if (!known.contains(name)) known.append(name); + } + } + + // now split line into words and search for use of undefined variables + auto words = line.split(' '); + for (const auto &word : words) { + auto use = usevar.match(word); + auto ref = refvar.match(word); + if (use.hasMatch()) { + auto name = use.captured(use.lastCapturedIndex()); + if (!known.contains(name)) { + known.append(name); + variables.append(qMakePair(name, QString())); + } + } + if (ref.hasMatch()) { + auto name = ref.captured(use.lastCapturedIndex()); + if (!known.contains(name)) known.append(name); + } + } + } +} + // open file and switch CWD to path of file void LammpsGui::open_file(const QString &fileName) { @@ -250,6 +487,8 @@ void LammpsGui::open_file(const QString &fileName) current_dir = path.absolutePath(); QFile file(path.absoluteFilePath()); + update_recents(path.absoluteFilePath()); + QDir::setCurrent(current_dir); if (!file.open(QIODevice::ReadOnly | QFile::Text)) { QMessageBox::warning(this, "Warning", @@ -265,20 +504,25 @@ void LammpsGui::open_file(const QString &fileName) ui->textEdit->document()->setModified(false); file.close(); dirstatus->setText(QString(" Directory: ") + current_dir); + + update_variables(); } void LammpsGui::write_file(const QString &fileName) { - QFile file(fileName); - QFileInfo path(file); + QFileInfo path(fileName); current_file = path.fileName(); current_dir = path.absolutePath(); + QFile file(path.absoluteFilePath()); if (!file.open(QIODevice::WriteOnly | QFile::Text)) { QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString()); return; } setWindowTitle(QString("LAMMPS-GUI - " + current_file)); + + update_recents(path.absoluteFilePath()); + QTextStream out(&file); QString text = ui->textEdit->toPlainText(); out << text; @@ -306,6 +550,7 @@ void LammpsGui::save_as() void LammpsGui::quit() { lammps.close(); + lammpsstatus->hide(); lammps.finalize(); if (ui->textEdit->document()->isModified()) { @@ -330,6 +575,14 @@ void LammpsGui::quit() break; } } + + // store some global settings + QSettings settings; + if (!isMaximized()) { + settings.setValue("mainx", width()); + settings.setValue("mainy", height()); + } + settings.sync(); QCoreApplication::quit(); } @@ -374,6 +627,7 @@ void LammpsGui::logupdate() double t_elapsed, t_remain, t_total; int completed = 1000; + // estimate completion percentage if (lammps.is_running()) { t_elapsed = lammps.get_thermo("cpu"); t_remain = lammps.get_thermo("cpuremain"); @@ -390,6 +644,65 @@ void LammpsGui::logupdate() logwindow->textCursor().deleteChar(); } } + + // extract cached thermo data + if (chartwindow) { + // thermo data is not yet valid during setup + void *ptr = lammps.last_thermo("setup", 0); + if (ptr && *(int *)ptr) return; + + ptr = lammps.last_thermo("step", 0); + if (ptr) { + int step = 0; + if (lammps.extract_setting("bigint") == 4) + step = *(int *)ptr; + else + step = (int)*(int64_t *)ptr; + int ncols = *(int *)lammps.last_thermo("num", 0); + + // check if the column assignment has changed + // if yes, delete charts and start over + if (chartwindow->num_charts() > 0) { + int count = 0; + bool do_reset = false; + if (step < chartwindow->get_step()) do_reset = true; + for (int i = 0, idx = 0; i < ncols; ++i) { + QString label = (const char *)lammps.last_thermo("keyword", i); + // no need to store the timestep column + if (label == "Step") continue; + if (!chartwindow->has_title(label, idx)) { + do_reset = true; + } else { + ++count; + } + ++idx; + } + if (chartwindow->num_charts() != count) do_reset = true; + if (do_reset) chartwindow->reset_charts(); + } + + if (chartwindow->num_charts() == 0) { + for (int i = 0; i < ncols; ++i) { + QString label = (const char *)lammps.last_thermo("keyword", i); + // no need to store the timestep column + if (label == "Step") continue; + chartwindow->add_chart(label, i); + } + } + + for (int i = 0; i < ncols; ++i) { + int datatype = *(int *)lammps.last_thermo("type", i); + double data; + if (datatype == 0) // int + data = *(int *)lammps.last_thermo("data", i); + else if (datatype == 2) // double + data = *(double *)lammps.last_thermo("data", i); + else if (datatype == 4) // bigint + data = (double)*(int64_t *)lammps.last_thermo("data", i); + chartwindow->add_data(step, data, i); + } + } + } } void LammpsGui::modified() @@ -404,7 +717,7 @@ void LammpsGui::modified() void LammpsGui::run_done() { - logupdater->stop(); + if (logupdater) logupdater->stop(); delete logupdater; logupdater = nullptr; progress->setValue(1000); @@ -414,6 +727,35 @@ void LammpsGui::run_done() logwindow->insertPlainText(log.c_str()); logwindow->moveCursor(QTextCursor::End); + if (chartwindow) { + void *ptr = lammps.last_thermo("step", 0); + if (ptr) { + int step = 0; + if (lammps.extract_setting("bigint") == 4) + step = *(int *)ptr; + else + step = (int)*(int64_t *)ptr; + int ncols = *(int *)lammps.last_thermo("num", 0); + for (int i = 0; i < ncols; ++i) { + if (chartwindow->num_charts() == 0) { + QString label = (const char *)lammps.last_thermo("keyword", i); + // no need to store the timestep column + if (label == "Step") continue; + chartwindow->add_chart(label, i); + } + int datatype = *(int *)lammps.last_thermo("type", i); + double data; + if (datatype == 0) // int + data = *(int *)lammps.last_thermo("data", i); + else if (datatype == 2) // double + data = *(double *)lammps.last_thermo("data", i); + else if (datatype == 4) // bigint + data = (double)*(int64_t *)lammps.last_thermo("data", i); + chartwindow->add_data(step, data, i); + } + } + } + bool success = true; constexpr int BUFLEN = 1024; char errorbuf[BUFLEN]; @@ -436,12 +778,24 @@ void LammpsGui::run_done() void LammpsGui::run_buffer() { + if (lammps.is_running()) { + QMessageBox::warning(this, "LAMMPS GUI Error", + "Must stop current run before starting a new run"); + return; + } QSettings settings; progress->setValue(0); dirstatus->hide(); progress->show(); int nthreads = settings.value("nthreads", 1).toInt(); - status->setText(QString("Running LAMMPS with %1 thread(s)...").arg(nthreads)); + int accel = settings.value("accelerator", AcceleratorTab::None).toInt(); + if ((accel != AcceleratorTab::OpenMP) && (accel != AcceleratorTab::Intel) && + (accel != AcceleratorTab::Kokkos)) + nthreads = 1; + if (nthreads > 1) + status->setText(QString("Running LAMMPS with %1 thread(s)...").arg(nthreads)); + else + status->setText(QString("Running LAMMPS ...")); status->repaint(); start_lammps(); if (!lammps.is_open()) return; @@ -458,34 +812,51 @@ void LammpsGui::run_buffer() connect(runner, &LammpsRunner::finished, runner, &QObject::deleteLater); runner->start(); - logwindow = new QPlainTextEdit(); + // if configured, delete old log window before opening new one + if (settings.value("logreplace", false).toBool()) delete logwindow; + logwindow = new LogWindow(); logwindow->setReadOnly(true); logwindow->setCenterOnScroll(true); logwindow->moveCursor(QTextCursor::End); logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " + current_file); logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png")); -#if (__APPLE__) - QFont text_font("Menlo"); -#else - QFont text_font(":/Monospace.ttf"); -#endif - text_font.setStyleHint(QFont::TypeWriter); + QFont text_font; + text_font.fromString(settings.value("textfont", text_font.toString()).toString()); logwindow->document()->setDefaultFont(text_font); - logwindow->setLineWrapMode(QPlainTextEdit::NoWrap); - logwindow->setMinimumSize(600, 400); + logwindow->setLineWrapMode(LogWindow::NoWrap); + logwindow->setMinimumSize(400, 300); QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), logwindow); - QObject::connect(shortcut, &QShortcut::activated, logwindow, &QPlainTextEdit::close); + QObject::connect(shortcut, &QShortcut::activated, logwindow, &LogWindow::close); shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), logwindow); QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run); - logwindow->show(); + if (settings.value("viewlog", true).toBool()) + logwindow->show(); + else + logwindow->hide(); + + // if configured, delete old log window before opening new one + if (settings.value("chartreplace", false).toBool()) delete chartwindow; + chartwindow = new ChartWindow(current_file); + chartwindow->setWindowTitle("LAMMPS-GUI - Thermo charts from running LAMMPS on buffer - " + + current_file); + chartwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png")); + chartwindow->setMinimumSize(400, 300); + shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), chartwindow); + QObject::connect(shortcut, &QShortcut::activated, chartwindow, &ChartWindow::close); + shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), chartwindow); + QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run); + if (settings.value("viewchart", true).toBool()) + chartwindow->show(); + else + chartwindow->hide(); logupdater = new QTimer(this); connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate); - logupdater->start(1000); + logupdater->start(250); } -void LammpsGui::view_image() +void LammpsGui::render_image() { // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running if (!lammps.is_running()) { @@ -495,33 +866,9 @@ void LammpsGui::view_image() "Cannot create snapshot image without a system box"); return; } - - QSettings settings; - QString dumpcmd = "write_dump all image "; - QString dumpfile = settings.value("tempdir").toString(); -#if defined(_WIN32) - dumpfile += '\\'; -#else - dumpfile += '/'; -#endif - dumpfile += current_file + ".ppm"; - dumpcmd += dumpfile; - - settings.beginGroup("snapshot"); - dumpcmd += blank + settings.value("color", "type").toString(); - dumpcmd += blank + settings.value("diameter", "type").toString(); - dumpcmd += QString(" size ") + settings.value("xsize", "800").toString(); - dumpcmd += blank + settings.value("ysize", "600").toString(); - dumpcmd += QString(" zoom ") + settings.value("zoom", "1.0").toString(); - settings.endGroup(); - - lammps.command(dumpcmd.toLocal8Bit()); - imagewindow = new ImageViewer(dumpfile); -#if defined(_WIN32) - _unlink(dumpfile.toLocal8Bit()); -#else - unlink(dumpfile.toLocal8Bit()); -#endif + // if configured, delete old image window before opening new one + if (QSettings().value("imagereplace", false).toBool()) delete imagewindow; + imagewindow = new ImageViewer(current_file, &lammps); } else { QMessageBox::warning(this, "ImageViewer Error", "Cannot create snapshot image while LAMMPS is running"); @@ -535,17 +882,56 @@ void LammpsGui::clear() ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor); } +void LammpsGui::view_chart() +{ + QSettings settings; + if (chartwindow) { + if (chartwindow->isVisible()) { + chartwindow->hide(); + settings.setValue("viewchart", false); + } else { + chartwindow->show(); + settings.setValue("viewchart", true); + } + } +} + +void LammpsGui::view_log() +{ + QSettings settings; + if (logwindow) { + if (logwindow->isVisible()) { + logwindow->hide(); + settings.setValue("viewlog", false); + } else { + logwindow->show(); + settings.setValue("viewlog", true); + } + } +} + +void LammpsGui::view_image() +{ + if (imagewindow) { + if (imagewindow->isVisible()) { + imagewindow->hide(); + } else { + imagewindow->show(); + } + } +} + void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; if (lammps.has_plugin()) { - version += " - LAMMPS linked dynamically"; + version += " - LAMMPS library loaded as plugin"; if (!plugin_path.empty()) { version += " from file "; version += plugin_path; } } else { - version += " - LAMMPS linked statically"; + version += " - LAMMPS library linked to executable"; } std::string info = "LAMMPS is currently running. LAMMPS config info not available."; @@ -566,13 +952,15 @@ void LammpsGui::about() msg.setText(version.c_str()); msg.setInformativeText(info.c_str()); msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64, 64)); - msg.setStandardButtons(QMessageBox::Ok); + msg.setStandardButtons(QMessageBox::Close); QFont font; - font.setFixedPitch(true); - font.setStyleHint(QFont::TypeWriter); - font.setFamily("Arial"); - font.setPointSize(8); + font.setPointSizeF(font.pointSizeF() * 0.75); msg.setFont(font); + + auto *minwidth = new QSpacerItem(700, 0, QSizePolicy::Minimum, QSizePolicy::Expanding); + QGridLayout *layout = (QGridLayout *)msg.layout(); + layout->addItem(minwidth, layout->rowCount(), 0, 1, layout->columnCount()); + msg.exec(); } @@ -581,38 +969,44 @@ void LammpsGui::help() QMessageBox msg; msg.setWindowTitle("LAMMPS-GUI Quick Help"); msg.setText("

"); - msg.setInformativeText("Overview" - "
LAMMPS GUI is a graphical text editor that is " - "linked to the LAMMPS library and thus can run LAMMPS directly using " - "the contents of the text buffer as input through the LAMMPS C-library " - "interface. This makes it convenient to use for beginners and during " - "tutorials


" - "Features" - "
The main window of the LAMMPS GUI is a text " - "editor window with syntax highlighting. The output of a LAMMPS run is " - "captured and displayed in a log window. The log window is updated " - "regularly during the run, as is a progress bar in the main window. " - "After the simulation is finished, an image of the simulated system " - "can be created and shown (and saved) in image viewer window. Ongoing " - "runs can be stopped at the next run iteration.

" - "
When opening a file, the editor will determine " - "the directory where the input file resides and switch its current " - "working directory to that same folder. Many LAMMPS inputs contain " - "commands that read other files, typically from the folder as the " - "input file. The GUI will show its current working directory. " - "In addition to using the menu, the editor window also receive files " - "as the first command line argument or via drag-n-drop from a " - "graphical file manager GUI or a desktop environment.

" - "
Almost all commands are accessible via hotkeys. " - "Which those hotkeys are, is shown next to the entries in the menus. " - "Log and image viewer windows can be closed with CTRL-W (or Command-W " - "on macOS).

" - "
The 'About LAMMPS' dialog will show the " - "LAMMPS version and the features included into the LAMMPS library " - "linked to the LAMMPS GUI.

" - "Due to its nature as a graphical application, it is not " - "possible to use the LAMMPS GUI in parallel with MPI, but OpenMP " - "multi-threading is available.
"); + msg.setInformativeText("

LAMMPS GUI is a graphical text editor that is linked to the LAMMPS " + "library and thus can run LAMMPS directly using the contents of the " + "text buffer as input through the LAMMPS C-library interface.

" + "

The main window of the LAMMPS GUI is a text editor window with " + "LAMMPS specific syntax highlighting. When typing Ctrl-Enter " + "or clicking on 'Run LAMMMPS' in the 'Run' menu, LAMMPS will be run " + "with the contents of editor buffer as input. The output of the LAMMPS " + "run is captured and displayed in a log window. The thermodynamic data " + "is displayed in a chart window. Both are updated regularly during the " + "run, as is a progress bar in the main window. The running simulation " + "can be stopped cleanly by typing Ctrl-/ or by clicking on " + "'Stop LAMMPS' in the 'Run' menu. After the simulation is finished " + "or stopped, an image of the simulated system can be shown in an image " + "viewer window by typing Ctrl-i or by clicking on 'View Image' " + "in the 'Run' menu. Multiple image settings can be changed through the " + "buttons in the menu bar and the image will be re-renderd.

" + "

When opening a file, the editor will determine the directory " + "where the input file resides and switch its current working directory " + "to that same folder and thus enabling the run to read other files in " + "that folder, e.g. a data file .The GUI will show its current working " + "directory in the status bar. In addition to using the menu, the " + "editor window can also receive files as the first command line " + "argument or via drag-n-drop from a graphical file manager or a " + "desktop environment.

" + "

Almost all commands are accessible via hotkeys. Which those " + "hotkeys are, is typically shown next to their entries in the menus. " + "In addition, the documentation for the command in the current line " + "can be viewed by typing Ctrl-? or by choosing the respective " + "entry in the context menu, available by right-clicking the mouse. " + "Log, chart, and image windows can be closed with Ctrl-W, the " + "main window with Ctrl-Q.

" + "

The 'About LAMMPS' dialog will show the LAMMPS version and the " + "features included into the LAMMPS library linked to the LAMMPS GUI. " + "A number of settings can be adjusted in the 'Preferences' dialog (in " + "the 'Edit' menu or from Ctrl-P) which includes selecting " + "accelerator packages and number of OpenMP threads. Due to its nature " + "as a graphical application, it is not possible to use the " + "LAMMPS GUI in parallel with MPI.

"); msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64, 64)); msg.setStandardButtons(QMessageBox::Close); msg.exec(); @@ -623,6 +1017,11 @@ void LammpsGui::manual() QDesktopServices::openUrl(QUrl("https://docs.lammps.org/")); } +void LammpsGui::howto() +{ + QDesktopServices::openUrl(QUrl("https://docs.lammps.org/Howto_lammps_gui.html")); +} + void LammpsGui::defaults() { QSettings settings; @@ -630,13 +1029,38 @@ void LammpsGui::defaults() settings.sync(); } +void LammpsGui::edit_variables() +{ + QList> newvars = variables; + SetVariables vars(newvars); + if (vars.exec() == QDialog::Accepted) { + variables = newvars; + lammps.close(); + lammpsstatus->hide(); + } +} + void LammpsGui::preferences() { + QSettings settings; + int oldthreads = settings.value("nthreads", 1).toInt(); + int oldaccel = settings.value("accelerator", AcceleratorTab::None).toInt(); + int oldecho = settings.value("echo", 0).toInt(); + int oldcite = settings.value("cite", 0).toInt(); + Preferences prefs(&lammps); if (prefs.exec() == QDialog::Accepted) { - // must delete LAMMPS instance after setting may be changed so we can apply different - // suffixes - lammps.close(); + // must delete LAMMPS instance after preferences have changed that require + // using different command line flags when creating the LAMMPS instance like + // suffixes or package commands + if ((oldaccel != settings.value("accelerator", AcceleratorTab::None).toInt()) || + (oldthreads != settings.value("nthreads", 1).toInt()) || + (oldecho != settings.value("echo", 0).toInt()) || + (oldcite != settings.value("cite", 0).toInt())) { + lammps.close(); + lammpsstatus->hide(); + } + if (imagewindow) imagewindow->createImage(); } } @@ -685,9 +1109,22 @@ void LammpsGui::start_lammps() lammps_args.push_back(mystrdup("screen")); } + // add variables, if defined + for (auto &var : variables) { + QString name = var.first; + QString value = var.second; + if (!name.isEmpty() && !value.isEmpty()) { + lammps_args.push_back(mystrdup("-var")); + lammps_args.push_back(mystrdup(name.toStdString())); + for (const auto &v : value.split(' ')) + lammps_args.push_back(mystrdup(v.toStdString())); + } + } + char **args = lammps_args.data(); int narg = lammps_args.size(); lammps.open(narg, args); + lammpsstatus->show(); // delete additional arguments again (3 were there initially while (lammps_args.size() > initial_narg) { diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 78e518609e..5fed14d743 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -17,6 +17,7 @@ #include #include +#include #include #include @@ -24,6 +25,8 @@ // forward declarations +class GeneralTab; + QT_BEGIN_NAMESPACE namespace Ui { class LammpsGui; @@ -39,11 +42,13 @@ class Highlighter; class StdCapture; class Preferences; class ImageViewer; +class ChartWindow; class LammpsGui : public QMainWindow { Q_OBJECT friend class CodeEditor; + friend class GeneralTab; public: LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr); @@ -52,12 +57,16 @@ class LammpsGui : public QMainWindow { protected: void open_file(const QString &filename); void write_file(const QString &filename); + void update_recents(const QString &filename = ""); + void update_variables(); void start_lammps(); void run_done(); private slots: void new_document(); void open(); + void open_recent(); + void start_exe(); void save(); void save_as(); void quit(); @@ -69,33 +78,44 @@ private slots: void clear(); void run_buffer(); void stop_run(); + void edit_variables(); + void render_image(); void view_image(); + void view_chart(); + void view_log(); void about(); void help(); void manual(); + void howto(); void logupdate(); void modified(); void preferences(); void defaults(); -private: +protected: Ui::LammpsGui *ui; + +private: Highlighter *highlighter; StdCapture *capturer; QLabel *status; QPlainTextEdit *logwindow; ImageViewer *imagewindow; + ChartWindow *chartwindow; QTimer *logupdater; QLabel *dirstatus; QProgressBar *progress; Preferences *prefdialog; + QLabel *lammpsstatus; QString current_file; QString current_dir; + QList recent; + QList> variables; + LammpsWrapper lammps; std::string plugin_path; bool is_running; - QList recent_files; std::vector lammps_args; }; #endif // LAMMPSGUI_H diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index 391ebcc5d1..88526719f0 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -1,6 +1,47 @@ - - - DejaVuSansMono.ttf - lammps-icon-128x128.png - + + + lammps-icon-128x128.png + help_index.table + system-help.png + help-browser.png + gtk-zoom-in.png + gtk-zoom-out.png + gtk-zoom-fit.png + edit-delete.png + object-rotate-right.png + object-rotate-left.png + gtk-go-up.png + gtk-go-down.png + document-save-as.png + document-open-recent.png + document-open.png + document-new.png + edit-undo.png + edit-redo.png + edit-paste.png + edit-cut.png + edit-copy.png + application-exit.png + utilities-terminal.png + x-office-drawing.png + document-save.png + document-revert.png + preferences-desktop.png + preferences-desktop-personal.png + preferences-desktop-font.png + help-faq.png + help-about.png + emblem-photos.png + process-stop.png + emblem-default.png + window-close.png + application-plot.png + application-calc.png + system-box.png + axes-img.png + hd-img.png + antialias.png + ovito.png + vmd.png + diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index cc8f6fad50..6bda61dbb4 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -13,19 +13,13 @@ LammpsGui - - - - - - true - - - true - - - - + + + true + + + true + @@ -33,7 +27,7 @@ 0 0 600 - 23 + 24 @@ -41,8 +35,15 @@ &File + + + + + + + @@ -69,7 +70,11 @@ + + + + @@ -77,219 +82,162 @@ + + + + &View + + + + + + - - .. + &New - - Start a New Input File - - - Start a New Input File - Ctrl+N - - .. + &Open - - Open an Input File - - - Open an Input File - Ctrl+O - - .. + &Save - - Save Input File - - - Save Input File - Ctrl+S - - .. + Save &As - - Save Input File As... - - - Save Input File As... - Ctrl+Shift+S - - .. + &Quit - - Quit LAMMPS-GUI - - - Quit LAMMPS-GUI - Ctrl+Q - - .. + Cu&t - - Cut Selected Text to Clipboard - Ctrl+X - - .. + &Copy - - Copy Selected Text to Clipboard - Ctrl+C - - .. + &Paste - - Paste Text from Clipboard - Ctrl+V - - .. + &Undo - - Undo Edit - Ctrl+Z - - .. + &Redo - - Redo Edit - Ctrl+Shift+Z - - .. + &Run LAMMPS - - Run LAMMPS with Input - Ctrl+Return - - .. + &Stop LAMMPS - - Stop LAMMPS Process - Ctrl+/ - - .. + - &View Snapshot - - - View Snapshot of current LAMMPS state + View &Image Ctrl+I @@ -297,35 +245,29 @@ - - .. + - &About LAMMPS-GUI + &About LAMMPS - - About LAMMPS-GUI + + Ctrl+Shift+A - - .. + Quick &Help - - Quick Help - - Ctrl+Shift+/ + Ctrl+Shift+H - - .. + Pre&ferences... @@ -336,21 +278,140 @@ - - .. + LAMMPS &Manual + + Ctrl+Shift+M + - + Reset to &Defaults + + + + + + View in &OVITO + + + Ctrl+Shift+O + + + + + + + + View in VM&D + + + Ctrl+Shift+D + + + + + + + + &Log Window + + + Ctrl+Shift+L + + + + + + + + &Chart Window + + + Ctrl+Shift+C + + + + + + + + &1. + + + + + + + + &2. + + + + + + + + &3. + + + + + + + + &4. + + + + + + + + &5. + + + + + + + + &Image Window + + + Ctrl+Shift+I + + + + + + + + Set &Variables... + + + Ctrl+Shift+V + + + + + + + + LAMMPS GUI Howto + + + Ctrl+Shift+G + + diff --git a/tools/lammps-gui/lammpsrunner.h b/tools/lammps-gui/lammpsrunner.h index a8cd6a1502..72ad52986e 100644 --- a/tools/lammps-gui/lammpsrunner.h +++ b/tools/lammps-gui/lammpsrunner.h @@ -27,17 +27,17 @@ class LammpsRunner : public QThread { // execute LAMMPS in runner thread void run() override { - lammps->command("clear"); lammps->commands_string(input); delete[] input; emit resultReady(); } - // transfer info to worker thread + // transfer info to worker thread and reset LAMMPS instance void setup_run(LammpsWrapper *_lammps, const char *_input) { lammps = _lammps; input = _input; + lammps->command("clear"); } signals: diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp index 3292217d77..ff5a4f2213 100644 --- a/tools/lammps-gui/lammpswrapper.cpp +++ b/tools/lammps-gui/lammpswrapper.cpp @@ -23,13 +23,13 @@ LammpsWrapper::LammpsWrapper() : lammps_handle(nullptr), plugin_handle(nullptr) void LammpsWrapper::open(int narg, char **args) { - if (!lammps_handle) { + // since there may only be one LAMMPS instance in LAMMPS GUI we don't open a second + if (lammps_handle) return; #if defined(LAMMPS_GUI_USE_PLUGIN) - lammps_handle = ((liblammpsplugin_t *)plugin_handle)->open_no_mpi(narg, args, nullptr); + lammps_handle = ((liblammpsplugin_t *)plugin_handle)->open_no_mpi(narg, args, nullptr); #else - lammps_handle = lammps_open_no_mpi(narg, args, nullptr); + lammps_handle = lammps_open_no_mpi(narg, args, nullptr); #endif - } } int LammpsWrapper::extract_setting(const char *keyword) @@ -39,7 +39,33 @@ int LammpsWrapper::extract_setting(const char *keyword) #if defined(LAMMPS_GUI_USE_PLUGIN) val = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, keyword); #else - val = lammps_extract_setting(lammps_handle, keyword); + val = lammps_extract_setting(lammps_handle, keyword); +#endif + } + return val; +} + +int LammpsWrapper::id_count(const char *keyword) +{ + int val = 0; + if (lammps_handle) { +#if defined(LAMMPS_GUI_USE_PLUGIN) + val = ((liblammpsplugin_t *)plugin_handle)->id_count(lammps_handle, keyword); +#else + val = lammps_id_count(lammps_handle, keyword); +#endif + } + return val; +} + +int LammpsWrapper::id_name(const char *keyword, int idx, char *buf, int len) +{ + int val = 0; + if (lammps_handle) { +#if defined(LAMMPS_GUI_USE_PLUGIN) + val = ((liblammpsplugin_t *)plugin_handle)->id_name(lammps_handle, keyword, idx, buf, len); +#else + val = lammps_id_name(lammps_handle, keyword, idx, buf, len); #endif } return val; @@ -52,12 +78,25 @@ double LammpsWrapper::get_thermo(const char *keyword) #if defined(LAMMPS_GUI_USE_PLUGIN) val = ((liblammpsplugin_t *)plugin_handle)->get_thermo(lammps_handle, keyword); #else - val = lammps_get_thermo(lammps_handle, keyword); + val = lammps_get_thermo(lammps_handle, keyword); #endif } return val; } +void *LammpsWrapper::last_thermo(const char *keyword, int index) +{ + void *ptr = nullptr; + if (lammps_handle) { +#if defined(LAMMPS_GUI_USE_PLUGIN) + ptr = ((liblammpsplugin_t *)plugin_handle)->last_thermo(lammps_handle, keyword, index); +#else + ptr = lammps_last_thermo(lammps_handle, keyword, index); +#endif + } + return ptr; +} + bool LammpsWrapper::is_running() { int val = 0; @@ -65,7 +104,7 @@ bool LammpsWrapper::is_running() #if defined(LAMMPS_GUI_USE_PLUGIN) val = ((liblammpsplugin_t *)plugin_handle)->is_running(lammps_handle); #else - val = lammps_is_running(lammps_handle); + val = lammps_is_running(lammps_handle); #endif } return val != 0; @@ -103,6 +142,7 @@ bool LammpsWrapper::has_error() const #endif } +// may be called with null handle. returns global error then. int LammpsWrapper::get_last_error_message(char *buf, int buflen) { #if defined(LAMMPS_GUI_USE_PLUGIN) @@ -115,9 +155,9 @@ int LammpsWrapper::get_last_error_message(char *buf, int buflen) void LammpsWrapper::force_timeout() { #if defined(LAMMPS_GUI_USE_PLUGIN) - ((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle); + if (lammps_handle) ((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle); #else - lammps_force_timeout(lammps_handle); + if (lammps_handle) lammps_force_timeout(lammps_handle); #endif } @@ -188,7 +228,10 @@ bool LammpsWrapper::has_plugin() const bool LammpsWrapper::load_lib(const char *libfile) { - if (plugin_handle) liblammpsplugin_release((liblammpsplugin_t *)plugin_handle); + if (plugin_handle) { + close(); + liblammpsplugin_release((liblammpsplugin_t *)plugin_handle); + } plugin_handle = liblammpsplugin_load(libfile); if (!plugin_handle) return false; if (((liblammpsplugin_t *)plugin_handle)->abiversion != LAMMPSPLUGIN_ABI_VERSION) { diff --git a/tools/lammps-gui/lammpswrapper.h b/tools/lammps-gui/lammpswrapper.h index db8a0ba3d6..064e784981 100644 --- a/tools/lammps-gui/lammpswrapper.h +++ b/tools/lammps-gui/lammpswrapper.h @@ -29,7 +29,11 @@ class LammpsWrapper { void force_timeout(); int extract_setting(const char *keyword); + int id_count(const char *idtype); + int id_name(const char *idtype, int idx, char *buf, int buflen); + double get_thermo(const char *keyword); + void *last_thermo(const char *keyword, int idx); bool is_open() const { return lammps_handle != nullptr; } bool is_running(); bool has_error() const; diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp new file mode 100644 index 0000000000..7091b34f43 --- /dev/null +++ b/tools/lammps-gui/logwindow.cpp @@ -0,0 +1,35 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "logwindow.h" +#include + +LogWindow::LogWindow(QWidget *parent) : QPlainTextEdit(parent) +{ + QSettings settings; + resize(settings.value("logx", 500).toInt(), settings.value("logy", 320).toInt()); +} + +void LogWindow::closeEvent(QCloseEvent *event) +{ + QSettings settings; + if (!isMaximized()) { + settings.setValue("logx", width()); + settings.setValue("logy", height()); + } + QPlainTextEdit::closeEvent(event); +} + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/logwindow.h b/tools/lammps-gui/logwindow.h new file mode 100644 index 0000000000..8807ef5cee --- /dev/null +++ b/tools/lammps-gui/logwindow.h @@ -0,0 +1,32 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LOGWINDOW_H +#define LOGWINDOW_H + +#include + +class LogWindow : public QPlainTextEdit { + Q_OBJECT + +public: + LogWindow(QWidget *parent = nullptr); + +protected: + void closeEvent(QCloseEvent *event) override; +}; + +#endif +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/object-rotate-left.png b/tools/lammps-gui/object-rotate-left.png new file mode 100644 index 0000000000000000000000000000000000000000..a754bf560ad29386d0cc80fe33f0f429a2c495bf GIT binary patch literal 2235 zcmV;s2t@aZP)@lR!Wol@?IIBDM}Gj{ycsM>}deQw*IDbv>4DFYp=w4)MJOA5(s&k5J-p-2xiIKecbcwAA1)!$wF~=L-EY~_T0H= z_T1m+e1E^+J$q(FRrxkI&y9FU$u`NuVS~aP;C6)DQ8FW!&M2J%UX)f5S`}K2dkuJv zaj%6|aYEN!4&DI+IR3BC=g+up#m`6^n~R-33_C3YD=96?w-k{6w*@eO zC86FH2wITVIWP(w+al{k~$9PT;D}3j!z_;k_b& 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#endif +#if defined(_WIN32) +#ifndef WIN32_LEAN_AND_MEAN +#define WIN32_LEAN_AND_MEAN +#endif +#include +#define execl(exe, arg0, arg1) _execl(exe, arg0, arg1) +#else +#include +#endif + +// duplicate string +static char *mystrdup(const std::string &text) +{ + auto tmp = new char[text.size() + 1]; + memcpy(tmp, text.c_str(), text.size() + 1); + return tmp; +} + Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) : QDialog(parent), tabWidget(new QTabWidget), buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel)), - settings(new QSettings), lammps(_lammps) + settings(new QSettings), lammps(_lammps), need_relaunch(false) { tabWidget->addTab(new GeneralTab(settings, lammps), "&General Settings"); tabWidget->addTab(new AcceleratorTab(settings, lammps), "&Accelerators"); @@ -94,7 +118,7 @@ void Preferences::accept() if (field) if (field->hasAcceptableInput()) settings->setValue("nthreads", field->text()); - // store image width, height, and zoom + // store image width, height, zoom, and rendering settings settings->beginGroup("snapshot"); field = tabWidget->findChild("xsize"); @@ -106,14 +130,46 @@ void Preferences::accept() field = tabWidget->findChild("zoom"); if (field) if (field->hasAcceptableInput()) settings->setValue("zoom", field->text()); + QCheckBox *box = tabWidget->findChild("anti"); + if (box) settings->setValue("antialias", box->isChecked()); + box = tabWidget->findChild("ssao"); + if (box) settings->setValue("ssao", box->isChecked()); + box = tabWidget->findChild("box"); + if (box) settings->setValue("box", box->isChecked()); + box = tabWidget->findChild("axes"); + if (box) settings->setValue("axes", box->isChecked()); + QComboBox *combo = tabWidget->findChild("background"); + if (combo) settings->setValue("background", combo->currentText()); + combo = tabWidget->findChild("boxcolor"); + if (combo) settings->setValue("boxcolor", combo->currentText()); settings->endGroup(); // general settings - QCheckBox *box = tabWidget->findChild("echo"); - if (box) settings->setValue("echo", box->isChecked() ? "1" : "0"); + box = tabWidget->findChild("echo"); + if (box) settings->setValue("echo", box->isChecked()); box = tabWidget->findChild("cite"); - if (box) settings->setValue("cite", box->isChecked() ? "1" : "0"); - + if (box) settings->setValue("cite", box->isChecked()); + box = tabWidget->findChild("logreplace"); + if (box) settings->setValue("logreplace", box->isChecked()); + box = tabWidget->findChild("chartreplace"); + if (box) settings->setValue("chartreplace", box->isChecked()); + box = tabWidget->findChild("imagereplace"); + if (box) settings->setValue("imagereplace", box->isChecked()); + box = tabWidget->findChild("viewlog"); + if (box) settings->setValue("viewlog", box->isChecked()); + box = tabWidget->findChild("viewchart"); + if (box) settings->setValue("viewchart", box->isChecked()); + + if (need_relaunch) { + QMessageBox msg(QMessageBox::Information, QString("Relaunching LAMMPS-GUI"), + QString("LAMMPS library plugin path was changed.\n" + "LAMMPS-GUI must be relaunched."), + QMessageBox::Ok); + msg.exec(); + const char *path = mystrdup(QCoreApplication::applicationFilePath().toStdString()); + const char *arg0 = mystrdup(QCoreApplication::arguments().at(0).toStdString()); + execl(path, arg0, (char *)NULL); + } QDialog::accept(); } @@ -123,21 +179,29 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa auto *layout = new QVBoxLayout; auto *echo = new QCheckBox("Echo input to log"); - echo->setCheckState(settings->value("echo", "0").toInt() ? Qt::Checked : Qt::Unchecked); echo->setObjectName("echo"); - auto *cite = new QCheckBox("Include Citations"); - cite->setCheckState(settings->value("cite", "0").toInt() ? Qt::Checked : Qt::Unchecked); + echo->setCheckState(settings->value("echo", false).toBool() ? Qt::Checked : Qt::Unchecked); + auto *cite = new QCheckBox("Include citation details"); cite->setObjectName("cite"); -#if !defined(__APPLE__) - auto *tmplabel = new QLabel("Scratch Folder:"); - auto *tmpedit = new QLineEdit(settings->value("tempdir", ".").toString()); - auto *tmpbrowse = new QPushButton("Browse..."); - auto *tmplayout = new QHBoxLayout; - tmpedit->setObjectName("tmpedit"); - tmplayout->addWidget(tmplabel); - tmplayout->addWidget(tmpedit); - tmplayout->addWidget(tmpbrowse); -#endif + cite->setCheckState(settings->value("cite", false).toBool() ? Qt::Checked : Qt::Unchecked); + auto *logv = new QCheckBox("Show log window by default"); + logv->setObjectName("viewlog"); + logv->setCheckState(settings->value("viewlog", true).toBool() ? Qt::Checked : Qt::Unchecked); + auto *pltv = new QCheckBox("Show chart window by default"); + pltv->setObjectName("viewchart"); + pltv->setCheckState(settings->value("viewchart", true).toBool() ? Qt::Checked : Qt::Unchecked); + auto *logr = new QCheckBox("Replace log window on new run"); + logr->setObjectName("logreplace"); + logr->setCheckState(settings->value("logreplace", false).toBool() ? Qt::Checked + : Qt::Unchecked); + auto *imgr = new QCheckBox("Replace image window on new render"); + imgr->setObjectName("imagereplace"); + imgr->setCheckState(settings->value("imagereplace", false).toBool() ? Qt::Checked + : Qt::Unchecked); + auto *pltr = new QCheckBox("Replace chart window on new run"); + pltr->setObjectName("chartreplace"); + pltr->setCheckState(settings->value("chartreplace", false).toBool() ? Qt::Checked + : Qt::Unchecked); #if defined(LAMMPS_GUI_USE_PLUGIN) auto *pluginlabel = new QLabel("Path to LAMMPS Shared Library File:"); @@ -151,25 +215,69 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa connect(pluginbrowse, &QPushButton::released, this, &GeneralTab::pluginpath); #endif + + auto *fontlayout = new QHBoxLayout; + auto *getallfont = + new QPushButton(QIcon(":/preferences-desktop-font.png"), "Select Default Font..."); + auto *gettextfont = + new QPushButton(QIcon(":/preferences-desktop-font.png"), "Select Text Font..."); + fontlayout->addWidget(getallfont); + fontlayout->addWidget(gettextfont); + connect(getallfont, &QPushButton::released, this, &GeneralTab::newallfont); + connect(gettextfont, &QPushButton::released, this, &GeneralTab::newtextfont); + layout->addWidget(echo); layout->addWidget(cite); -#if !defined(__APPLE__) - layout->addLayout(tmplayout); -#endif + layout->addWidget(logv); + layout->addWidget(pltv); + layout->addWidget(logr); + layout->addWidget(pltr); + layout->addWidget(imgr); #if defined(LAMMPS_GUI_USE_PLUGIN) layout->addWidget(pluginlabel); layout->addLayout(pluginlayout); #endif + layout->addLayout(fontlayout); layout->addStretch(1); setLayout(layout); } -void GeneralTab::newtmpfolder() +void GeneralTab::updatefonts(const QFont &all, const QFont &text) { - QLineEdit *field = findChild("tmpedit"); - QString tmpdir = - QFileDialog::getExistingDirectory(this, "Find Folder for Temporary Files", field->text()); - if (!tmpdir.isEmpty()) field->setText(tmpdir); + LammpsGui *main; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + + QApplication::setFont(all); + main->ui->textEdit->document()->setDefaultFont(text); +} + +void GeneralTab::newallfont() +{ + QSettings settings; + QFont all, text; + all.fromString(settings.value("allfont", "").toString()); + text.fromString(settings.value("textfont", "").toString()); + + bool ok = false; + QFont font = QFontDialog::getFont(&ok, all, this, QString("Select Default Font")); + if (ok) updatefonts(font, text); + + settings.setValue("allfont", font.toString()); +} + +void GeneralTab::newtextfont() +{ + QSettings settings; + QFont all, text; + all.fromString(settings.value("allfont", "").toString()); + text.fromString(settings.value("textfont", "").toString()); + + bool ok = false; + QFont font = QFontDialog::getFont(&ok, text, this, QString("Select Text Font")); + if (ok) updatefonts(all, font); + + settings.setValue("textfont", font.toString()); } void GeneralTab::pluginpath() @@ -179,16 +287,11 @@ void GeneralTab::pluginpath() QFileDialog::getOpenFileName(this, "Select Shared LAMMPS Library to Load", field->text(), "Shared Objects (*.so *.dll *.dylib)"); if (!pluginfile.isEmpty() && pluginfile.contains("liblammps", Qt::CaseSensitive)) { - if (lammps->load_lib(pluginfile.toStdString().c_str())) { - auto canonical = QFileInfo(pluginfile).canonicalFilePath(); - field->setText(pluginfile); - settings->setValue("plugin_path", canonical); - } else { - // plugin did not load cannot continue - settings->remove("plugin_path"); - QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file"); - QCoreApplication::quit(); - } + auto canonical = QFileInfo(pluginfile).canonicalFilePath(); + field->setText(pluginfile); + settings->setValue("plugin_path", canonical); + // ugly hack + qobject_cast(parent()->parent()->parent())->need_relaunch = true; } } @@ -288,11 +391,28 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : auto *xsize = new QLabel("Image width:"); auto *ysize = new QLabel("Image height:"); auto *zoom = new QLabel("Zoom factor:"); + auto *anti = new QLabel("Antialias:"); + auto *ssao = new QLabel("HQ Image mode:"); + auto *bbox = new QLabel("Show Box:"); + auto *axes = new QLabel("Show Axes:"); + auto *cback = new QLabel("Background Color:"); + auto *cbox = new QLabel("Box Color:"); settings->beginGroup("snapshot"); auto *xval = new QLineEdit(settings->value("xsize", "800").toString()); auto *yval = new QLineEdit(settings->value("ysize", "600").toString()); auto *zval = new QLineEdit(settings->value("zoom", "1.0").toString()); - settings->endGroup(); + auto *aval = new QCheckBox; + auto *sval = new QCheckBox; + auto *bval = new QCheckBox; + auto *eval = new QCheckBox; + sval->setCheckState(settings->value("ssao", false).toBool() ? Qt::Checked : Qt::Unchecked); + sval->setObjectName("ssao"); + aval->setCheckState(settings->value("antialias", false).toBool() ? Qt::Checked : Qt::Unchecked); + aval->setObjectName("anti"); + bval->setCheckState(settings->value("box", true).toBool() ? Qt::Checked : Qt::Unchecked); + bval->setObjectName("box"); + eval->setCheckState(settings->value("axes", false).toBool() ? Qt::Checked : Qt::Unchecked); + eval->setObjectName("axes"); auto *intval = new QIntValidator(100, 100000, this); xval->setValidator(intval); @@ -302,15 +422,48 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : zval->setValidator(new QDoubleValidator(0.01, 100.0, 100, this)); zval->setObjectName("zoom"); + auto *background = new QComboBox; + background->setObjectName("background"); + background->addItem("black"); + background->addItem("darkgray"); + background->addItem("gray"); + background->addItem("silver"); + background->addItem("white"); + background->setCurrentText(settings->value("background", "black").toString()); + + auto *boxcolor = new QComboBox; + boxcolor->setObjectName("boxcolor"); + boxcolor->addItem("yellow"); + boxcolor->addItem("silver"); + boxcolor->addItem("gray"); + boxcolor->addItem("darkred"); + boxcolor->addItem("darkgreen"); + boxcolor->addItem("darkblue"); + boxcolor->setCurrentText(settings->value("boxcolor", "yellow").toString()); + settings->endGroup(); + grid->addWidget(xsize, 0, 0, Qt::AlignTop); grid->addWidget(ysize, 1, 0, Qt::AlignTop); grid->addWidget(zoom, 2, 0, Qt::AlignTop); + grid->addWidget(anti, 3, 0, Qt::AlignTop); + grid->addWidget(ssao, 4, 0, Qt::AlignTop); + grid->addWidget(bbox, 5, 0, Qt::AlignTop); + grid->addWidget(axes, 6, 0, Qt::AlignTop); + grid->addWidget(cback, 7, 0, Qt::AlignTop); + grid->addWidget(cbox, 8, 0, Qt::AlignTop); grid->addWidget(xval, 0, 1, Qt::AlignTop); grid->addWidget(yval, 1, 1, Qt::AlignTop); grid->addWidget(zval, 2, 1, Qt::AlignTop); - grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 3, 0); - grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 3, 1); - grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Expanding, QSizePolicy::Expanding), 3, 2); + grid->addWidget(aval, 3, 1, Qt::AlignTop); + grid->addWidget(sval, 4, 1, Qt::AlignVCenter); + grid->addWidget(bval, 5, 1, Qt::AlignVCenter); + grid->addWidget(eval, 6, 1, Qt::AlignVCenter); + grid->addWidget(background, 7, 1, Qt::AlignVCenter); + grid->addWidget(boxcolor, 8, 1, Qt::AlignVCenter); + + grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 9, 0); + grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 9, 1); + grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Expanding, QSizePolicy::Expanding), 9, 2); setLayout(grid); } diff --git a/tools/lammps-gui/preferences.h b/tools/lammps-gui/preferences.h index 46a512772a..1aa447e7b1 100644 --- a/tools/lammps-gui/preferences.h +++ b/tools/lammps-gui/preferences.h @@ -17,6 +17,7 @@ #include class QDialogButtonBox; +class QFont; class QSettings; class QTabWidget; class LammpsWrapper; @@ -31,6 +32,8 @@ class Preferences : public QDialog { private slots: void accept() override; +public: + bool need_relaunch; private: QTabWidget *tabWidget; QDialogButtonBox *buttonBox; @@ -48,9 +51,11 @@ class GeneralTab : public QWidget { private slots: void pluginpath(); - void newtmpfolder(); + void newallfont(); + void newtextfont(); private: + void updatefonts(const QFont &all, const QFont &text); QSettings *settings; LammpsWrapper *lammps; }; diff --git a/tools/lammps-gui/process-stop.png b/tools/lammps-gui/process-stop.png new file mode 100644 index 0000000000000000000000000000000000000000..5f547cfee3f58ad10fd7f3ae211f5502aa488576 GIT binary patch literal 2287 zcmVuh5qD46_*)Bq7ldD_MjBv2D9z}Ri7N>xkpFWo*A zrG);~v^`o)2P0bMfloRnfS01$xz z0Arc!M8p6(V8VcWt58;&ss&N*%kewZ2=9qw=0 z`CKdJ;E93&;_f+o;fgiX_&7Ec5*IhprMwQ$%y=A1*ydlo{<(;)9kJe0t#mn3KUd8WEv#_ijAi+399H=NzF>2!DF- z-PE0rhW_xMe}A$2(4j-}e*$0_2LJZj)n_Zp7jLPKEeTIfPI|=OYHdYgU;y>S#n2eb zB$u5RQXTCIWD0>%AyC@TfK@(-dGqGs=DP!_J9los`NjA|OFj@e=K;eo_!Dba_c`Lz z=`@588Bs#uR%MGoLgTRgU&f>ILGG~F5q@YhYKr&Ksueq z+BNGU%f7XuDYBrb$1sdp=c%kW7>2>0ShxC2d0EBQ>e!NSDwXnxzrA-a5(5KRRay#N z)4(|gw<`;?#kvqG2mp;S)G(HTXm6hZv3}iCkrgZI8$(6BcQ%N?i-uwFHBYYYDPL64 zP+e6UPNk9%!UBdOTYcwxZJ4-z11s&A2Qnpt zh&-hupEAN3LlqImFJ8o8`*b*2mW5O*iH#dJN9yZWZJDxCy#)aXA)l?TstqR+6CUwH z2M!={?HX1rSOCoyEtMp71P~E03y|}fGlrOy7{7E0LrOR~5Di545}Qv@Fv$sF_WF zHV+7bB2uK&`0V_7EDMKS@s8!ClprCdk5x|uz-03b2T(CJg-`qYXMD$!*{f;bYE%ee zdqTP+V+_nb=9~jk0*ry|^R6Jj^#j5xn`gK^CrL#x5kZ)uFaXQ4G7oYdXpbZ%!1*+g z-8~jn?hS$FNQg}G z1cgvWwFkh{RO>rq4o?JyhZi9G9FP@2SOU`L0cS?kY|%~$b?u`jaXtV_nRdkn0_6Tp z6S$PHgheEkt&5@}JhEjAKH(gev*uBj5B|^O8$C-5rTfMIGaALC-`(Ybltch!&w*e7 z(}I)|x<2io*pb7CKD8d7=sGN)xEb9C=f77?SXX=`f`v^@SZw^%J+JFJX50D5;sN>l ztJnXSDk&*NC=_ykCdQ7ug85HBjlbIvGrSN0LOFzc#5Zq4<;&;{O$m zVBxkV#D4L!%sV(kD5N7C3FG*QuH^9W$8WrG^7Qw!0c72kFbsnWSiN<%wOcoC*c6?Z zxbLn~L4a@1QK1n$r%kE55N2v6p`7p4T)DMWG^e9q&qxjt-wb^?FZxuIJ?3 zRxu2Nr_E$fUG36_hOG_JWHRA_7(4hP?q7ZzWyxeg5E=1N6gM`Y>gAW*^PFqYLpqLk z9Z!sm44>&fb-Hb~XXUjoG?Du9bZza@#^$Ex=;UPD12OuO7jXab+gOxH{w!KY`CxcRBs#QBP?G40AP%jegYAL!V3vaW7fbL*ZxQDIk{xi;sq zov*!`7#+KJuBW?qKQd89bM}BD*57rzhj#C2`R(%M%eJ=dYma8iWZ@9Z-ba1)cfU!F zjtpNs)7$?%026>^ck=fjC>OvdoCgS3d(n=a+h19=vVPNnw)TjoY0ff8srh7|n;xA; zM6iT~&d$!%@W{tk;(h0S +#include +#include +#include +#include +#include +#include + +SetVariables::SetVariables(QList> &_vars, QWidget *parent) : + QDialog(parent), vars(_vars), layout(new QVBoxLayout) +{ + auto *top = new QLabel("Set Variables:"); + layout->addWidget(top, 0, Qt::AlignHCenter); + + int i = 1; + for (const auto &v : vars) { + auto *row = new QHBoxLayout; + auto *name = new QLineEdit(v.first); + auto *val = new QLineEdit(v.second); + auto *del = new QPushButton(QIcon(":/edit-delete.png"), ""); + name->setObjectName("varname"); + val->setObjectName("varval"); + del->setObjectName(QString::number(i)); + connect(del, &QPushButton::released, this, &SetVariables::del_row); + row->addWidget(name); + row->addWidget(val); + row->addWidget(del); + layout->addLayout(row); + ++i; + } + layout->addSpacerItem(new QSpacerItem(10, 10, QSizePolicy::Minimum, QSizePolicy::Expanding)); + + auto *buttonBox = new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel); + auto *add = new QPushButton("&Add Row"); + add->setObjectName("add_row"); + buttonBox->addButton(add, QDialogButtonBox::ActionRole); + connect(add, &QPushButton::released, this, &SetVariables::add_row); + connect(buttonBox, &QDialogButtonBox::accepted, this, &SetVariables::accept); + connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject); + + layout->addWidget(buttonBox); + setLayout(layout); + setWindowTitle("LAMMPS-GUI - Set Variables"); + resize(300, 200); +} + +void SetVariables::accept() +{ + // store all data in variables class and then confirm accepting + vars.clear(); + int nrows = layout->count() - 2; + for (int i = 1; i < nrows; ++i) { + auto *row = layout->itemAt(i)->layout(); + auto *var = dynamic_cast(row->itemAt(0)->widget()); + auto *val = dynamic_cast(row->itemAt(1)->widget()); + if (var && val) vars.append(qMakePair(var->text(), val->text())); + } + + QDialog::accept(); +} + +void SetVariables::add_row() +{ + int nrows = layout->count(); + auto *row = new QHBoxLayout; + auto *name = new QLineEdit(QString()); + auto *val = new QLineEdit(QString()); + auto *del = new QPushButton(QIcon(":/edit-delete.png"), ""); + name->setObjectName("varname"); + val->setObjectName("varval"); + del->setObjectName(QString::number(nrows - 2)); + connect(del, &QPushButton::released, this, &SetVariables::del_row); + row->addWidget(name); + row->addWidget(val); + row->addWidget(del); + layout->insertLayout(nrows - 2, row); +} + +void SetVariables::del_row() +{ + int nrows = layout->count(); + auto *who = sender(); + if (who) { + // figure out which row was deleted and delete its layout and widgets + int delrow = who->objectName().toInt(); + auto *row = layout->takeAt(delrow); + while (row->layout()->count() > 0) { + auto *item = row->layout()->takeAt(0); + if (item) { + row->layout()->removeItem(item); + delete item->widget(); + delete item; + } + } + layout->removeItem(row); + delete row->layout(); + + // renumber the delete pushbutton names + for (int i = delrow; i < nrows - 3; ++i) { + auto *row = layout->itemAt(i)->layout(); + auto *widget = row->itemAt(2)->widget(); + widget->setObjectName(QString::number(i)); + } + } +} + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/setvariables.h b/tools/lammps-gui/setvariables.h new file mode 100644 index 0000000000..1d1ca30bf2 --- /dev/null +++ b/tools/lammps-gui/setvariables.h @@ -0,0 +1,43 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef SET_VARIABLES_H +#define SET_VARIABLES_H + +#include +#include +#include +#include + +class SetVariables : public QDialog { + Q_OBJECT + +public: + explicit SetVariables(QList> &vars, QWidget *parent = nullptr); + ~SetVariables() = default; + +private slots: + void accept() override; + void add_row(); + void del_row(); + +private: + QList> &vars; + class QVBoxLayout *layout; +}; + +#endif + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/system-box.png b/tools/lammps-gui/system-box.png new file mode 100644 index 0000000000000000000000000000000000000000..baa5595d27c93e13a16276568b50d50b5283e8e9 GIT binary patch literal 6301 zcmeHKc{G%58=oQBdD}(Hm?UD%VvLz#$eN{LvZbV&4HL64gF$vBl#~jkq*5VEp~X_! 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From: Axel Kohlmeyer Date: Wed, 16 Aug 2023 02:42:35 -0400 Subject: [PATCH 015/691] fix error with C++17 in AWPMD package --- lib/awpmd/ivutils/include/wavepacket.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/awpmd/ivutils/include/wavepacket.h b/lib/awpmd/ivutils/include/wavepacket.h index 5a787f0809..24e849c880 100644 --- a/lib/awpmd/ivutils/include/wavepacket.h +++ b/lib/awpmd/ivutils/include/wavepacket.h @@ -23,7 +23,7 @@ class WavePacket; ///\en Template for v=der operation in \ref Wavepacket::int2phys_der() template -struct eq_second : public binary_function { +struct eq_second { Type operator()(const Type& /* _Left */, const Type& _Right) const{ return _Right; } @@ -31,7 +31,7 @@ struct eq_second : public binary_function { ///\en Template for v=-der operation in \ref Wavepacket::int2phys_der() template -struct eq_minus_second : public binary_function { +struct eq_minus_second { Type operator()(const Type& /* _Left */, const Type& _Right) const{ return -_Right; } From 4ad039ed34632f2aa714d41d934faa2b36d7ec92 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 16 Aug 2023 02:42:41 -0400 Subject: [PATCH 016/691] update --- cmake/presets/windows.cmake | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index aa9a4656af..9655134e7f 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -32,6 +32,7 @@ set(WIN_PACKAGES INTERLAYER KSPACE LEPTON + MACHDYN MANIFOLD MANYBODY MC @@ -45,6 +46,7 @@ set(WIN_PACKAGES MOLECULE MOLFILE OPENMP + OPT ORIENT PERI PHONON From 5ffb2e2549a11a6521f0667a37a23faaf72df667 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 16 Aug 2023 02:58:56 -0400 Subject: [PATCH 017/691] make dark gray really dark gray --- src/image.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/image.cpp b/src/image.cpp index 582394706c..0f31ae9927 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -1384,7 +1384,7 @@ double *Image::color2rgb(const char *color, int index) {0/255.0, 0/255.0, 139/255.0}, {0/255.0, 139/255.0, 139/255.0}, {184/255.0, 134/255.0, 11/255.0}, - {169/255.0, 169/255.0, 169/255.0}, + {69/255.0, 69/255.0, 69/255.0}, {0/255.0, 100/255.0, 0/255.0}, {189/255.0, 183/255.0, 107/255.0}, {139/255.0, 0/255.0, 139/255.0}, From b50db09bdac838bfb4d8cb17f737a48086062d5a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 16 Aug 2023 03:42:12 -0400 Subject: [PATCH 018/691] update documentation for LAMMPS GUI v1.2 --- doc/src/Howto.rst | 1 + doc/src/Howto_lammps_gui.rst | 381 +++++++++++++++++++++++ doc/src/JPG/lammps-gui-chart.png | Bin 0 -> 74760 bytes doc/src/JPG/lammps-gui-image.png | Bin 0 -> 83305 bytes doc/src/JPG/lammps-gui-log.png | Bin 0 -> 189210 bytes doc/src/JPG/lammps-gui-main.png | Bin 0 -> 91027 bytes doc/src/JPG/lammps-gui-popup-help.png | Bin 0 -> 121506 bytes doc/src/JPG/lammps-gui-prefs-accel.png | Bin 0 -> 32774 bytes doc/src/JPG/lammps-gui-prefs-general.png | Bin 0 -> 53003 bytes doc/src/JPG/lammps-gui-prefs-image.png | Bin 0 -> 45469 bytes doc/src/JPG/lammps-gui-running.png | Bin 0 -> 32750 bytes doc/src/JPG/lammps-gui-variables.png | Bin 0 -> 15888 bytes doc/src/Tools.rst | 258 +++++++-------- 13 files changed, 494 insertions(+), 146 deletions(-) create mode 100644 doc/src/Howto_lammps_gui.rst create mode 100644 doc/src/JPG/lammps-gui-chart.png create mode 100644 doc/src/JPG/lammps-gui-image.png create mode 100644 doc/src/JPG/lammps-gui-log.png create mode 100644 doc/src/JPG/lammps-gui-main.png create mode 100644 doc/src/JPG/lammps-gui-popup-help.png create mode 100644 doc/src/JPG/lammps-gui-prefs-accel.png create mode 100644 doc/src/JPG/lammps-gui-prefs-general.png create mode 100644 doc/src/JPG/lammps-gui-prefs-image.png create mode 100644 doc/src/JPG/lammps-gui-running.png create mode 100644 doc/src/JPG/lammps-gui-variables.png diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index 4752cf6aea..b1f5da8abc 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -100,6 +100,7 @@ Tutorials howto Howto_cmake Howto_github + Howto_lammps_gui Howto_pylammps Howto_wsl diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst new file mode 100644 index 0000000000..c2de63b9f6 --- /dev/null +++ b/doc/src/Howto_lammps_gui.rst @@ -0,0 +1,381 @@ +Using the LAMMPS GUI +==================== + +LAMMPS GUI is a simple graphical text editor that is linked to the +:ref:`LAMMPS C-library interface ` and thus can run LAMMPS +directly using the contents of the editor's text buffer as input. + +This is similar to what people traditionally would do to run LAMMPS: +using a regular text editor to edit the input and run the necessary +commands, possibly including the text editor, too, from a command line +terminal window. That is quite effective when running LAMMPS on +high-performance computing facilities and when you are very proficient +in using the command line. The main benefit of a GUI application is +that this integrates well with graphical desktop environments and many +basic tasks can be done directly from within the GUI without switching +to a text console or requiring external programs or scripts to extract +data from the generated output. This makes it easier for beginners to +get started running simple LAMMPS simulations and thus very suitable for +tutorials on LAMMPS. But also makes it easier to switch to a full +featured text editor and more sophisticated visualization and analysis +tools. + +----- + +The following text provides a detailed tour of the features and +functionality of the LAMMPS GUI. This document describes LAMMPS GUI +version 1.2. + +Main window +----------- + +When LAMMPS GUI starts, it will show the main window with either an +empty buffer, or have a file loaded. In the latter case it may look like +the following: + +.. image:: JPG/lammps-gui-main.png + :align: center + :scale: 50% + +There is the menu bar at the top, then the main editor buffer with the +input file contents in the center with line numbers on the left and the +input colored according to the LAMMPS input file syntax. At the bottom +is the status bar, which shows the status of LAMMPS execution on the +left ("Ready." when idle) and the current working directory on the +right. The size of the main window will be stored when exiting and +restored when starting again. The name of the current file in the +buffer is shown in the window title and the text `*modified*` is added +in case the buffer has modifications that are not yet saved to a file. + +Opening Files +^^^^^^^^^^^^^ + +The LAMMPS GUI application will try to open the first command line +argument as input file, further arguments are ignored. When no +argument is given LAMMPS GUI will start with an empty buffer. +Files can also be opened via the ``File`` menu or by drag-and-drop +of a file from a file manager to the editor window. Only one +file can be open at a time, so opening a new file with a filled +buffer will close this buffer and in case the buffer has unsaved +modifications will ask to either cancel the load, discard the +changes or save them. + + +Running LAMMPS +^^^^^^^^^^^^^^ + +From within the LAMMPS GUI main window LAMMPS can be started either from +the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on +macOS). LAMMPS is running in a separate thread, so the GUI will stay +responsive and thus is capable to interact with the calculation and +access its data. It is important to note, that LAMMPS is using the +contents of the input buffer for the run, **not** the file it was read +from. If there are unsaved changes in the buffer, they *will* be used. + +.. image:: JPG/lammps-gui-running.png + :align: center + :scale: 75% + +While LAMMPS is running, the contents of the status bar change: on the +left side there is a text indicating that LAMMPS is running, which will +contain the selected number of threads, if thread-parallel acceleration +was selected in the ``Preferences`` dialog. On the right side, a +progress bar is shown that displays the estimated progress on the +current :doc:`run command `. Additionally, two windows will open: +the log window with the captured screen output and the chart window +with a line graph created from the thermodynamic output of the run. + +The run can be stopped cleanly by using either the ``Stop LAMMPS`` entry +in the ``Run`` menu or with the hotkey `Ctrl-/` (`Command-/` on macOS). +This will cause that the running LAMMPS process will complete the +current iteration and then stop. This is equivalent to the command +`timer timeout 0 ` and implemented by calling the +:cpp:func:`lammps_force_timeout()` function of the LAMMPS C-library +interface. + + +Viewing Snapshot Images +^^^^^^^^^^^^^^^^^^^^^^^ + +By selecting the ``View Image`` entry in the ``Run`` menu or by hitting +the `Ctrl-I` (`Command-I` on macOS) hotkey, LAMMPS gui will issue a +:doc:`write_dump image ` command and read the resulting +snapshot image into an image viewer window. + +.. image:: JPG/lammps-gui-image.png + :align: center + :scale: 50% + +The image size, some default image quality settings, and some colors +can be changed in the ``Preferences`` dialog window. From the image +viewer window further adjustments can be made: high-quality rendering, +anti-aliasing, display of box or axes, zoom factor. The the image can +be rotated horizontally and vertically and it is possible to only +display the atoms within a predefined group (default is "all"). +After each change, the image is rendered again and the display updated. + + +Editor Functions +^^^^^^^^^^^^^^^^ + +The editor has the usual functionality that similar programs have: text +selection via mouse or with cursor moves while holding the Shift key, +Cut, Copy, Paste, Undo, Redo. All of these editing functions are available +via hotkeys. When trying to exit the editor with a modified buffer, a +dialog will pop up asking whether to cancel the quit, or don't save or +save the buffer's contents to a file. + +Context Specific Help +^^^^^^^^^^^^^^^^^^^^^ + +.. image:: JPG/lammps-gui-popup-help.png + :align: center + :scale: 50% + +A unique feature of the LAMMPS GUI is the option to look up the +documentation for the command in the current line. This can be achieved +by either clicking the right mouse button or by using the `Ctrl-?` +hotkey. When clicking the mouse there are additional entries in the +context menu that will open the corresponding documentation page in the +online LAMMPS documentation. When using the hotkey, the first of those +entries will be chosen directly. + +Menu +---- + +The menu bar the entries ``File``, ``Edit``, ``Run``, ``View``, and ``About``. +Instead of using the mouse to click on them, the individual menus can also +be activated by hitting the `Alt` key together with the corresponding underlined +letter, that is `Alt-f` will activate the ``File`` menu. For the corresponding +activated sub-menus, also the underlined letter, together with the `Alt` key can +be used to select instead of the mouse. + +File +^^^^ + +The ``File`` menu offers the usual options: + +- ``New`` will clear the current buffer and reset the file name to ``*unknown*`` +- ``Open`` will open a dialog to select a new file +- ``Save`` will save the current file; if the file name is ``*unknown*`` + a dialog will open to select a new file name +- ``Save As`` will open a dialog to select and new file name and save + the buffer to it +- ``Quit`` will exit LAMMPS GUI. If there are unsaved changes, a dialog + will appear to either cancel the quit, save or don't save the file. + +In addition, up to 5 recent file names will be listed after the ``Open`` +entry that allows to re-open recent files. This list is stored when +quitting and recovered when starting again. + +Edit +^^^^ + +The ``Edit`` menu offers the usual editor functions like ``Undo``, +``Redo``, ``Cut``, ``Copy``, ``Paste``, but also offers to open the +``Preferences`` dialog and to delete all stored preferences so they +will be reset to their defaults. + +Run +^^^ + +The ``Run`` menu allows to start and stop a LAMMPS process. Rather than +calling the LAMMPS executable as a separate executable, the LAMMPS GUI +is linked to the LAMMPS library and thus can run LAMMPS internally +through the :ref:`LAMMPS C-library interface `. +Specifically, a LAMMPS instance will be created by calling +:cpp:func:`lammps_open_no_mpi` and then the buffer contents run by +calling :cpp:func:`lammps_commands_string`. Certain commands and +features are only available, after a LAMMPS instance is created. Its +presence is indicated by a small LAMMPS ``L`` logo in the status bar at +the bottom left of the main window. + +The LAMMPS calculation will be run in a concurrent thread so that the +GUI will stay responsive and will be updated during the run. This can +be used to tell the running LAMMPS instance to stop at the next +timestep. The ``Stop LAMMPS`` entry will do this by calling +:cpp:func:`lammps_force_timeout`, which is equivalent to a :doc:`timer +timeout 0 ` command. + +The ``Set Variables`` entry will open a dialog box where :doc:`index style variables ` +can be set. Those variables will be passed to the LAMMPS instance when +it is created and are thus set *before* a run is started. + +.. image:: JPG/lammps-gui-variables.png + :align: center + :scale: 75% + +The ``Set Variables`` dialog will be pre-populated with entries that are +set as index variables in the input and any variables that are used but +not defined as far as the built-in parser can detect them. New rows for +additional variables can be added through the ``Add Row`` button and +existing rows deleted by clicking on the ``X`` icons on the right. + +The ``View Image`` entry will send a :doc:`dump image ` +command to the LAMMPS instance, read the resulting file, and show it in +an ``Image Viewer`` window. + +The ``View in OVITO`` entry will launch `OVITO `_ +with a :doc:`data file ` of the current state of the system. +This option is only available, if the LAMMPS GUI can find the OVITO +executable in the system path. + +The ``View in VMD`` entry will instead launch VMD, also to load a +:doc:`data file ` of the current state of the system. This +option is only available, if the LAMMPS GUI can find the VMD executable +in the system path. + +View +^^^^ + +The ``View`` menu offers to show or hide the three optional windows +with log output, graphs, or images. The default settings for those +can be changed in the ``Preferences dialog``. + +About +^^^^^ + +The ``About`` menu finally offers a couple of dialog windows and an +option to launch the LAMMPS online documentation in a web browser. The +``About LAMMPS GUI`` entry displays a dialog with a summary of the +configuration settings of the LAMMPS library in use and the version +number of LAMMPS GUI itself. The ``Quick Help`` displays a dialog with +a minimal description of LAMMPS GUI. And ``LAMMPS Manual`` will open +the main page of this LAMMPS documentation at https://docs.lammps.org/. + +Preferences +----------- + +The ``Preferences`` dialog allows to customize some of the behavior +and looks of the LAMMPS GUI application. The settings are grouped +and each group is displayed within a tab. + +.. |guiprefs1| image:: JPG/lammps-gui-prefs-general.png + :width: 25% + +.. |guiprefs2| image:: JPG/lammps-gui-prefs-accel.png + :width: 25% + +.. |guiprefs3| image:: JPG/lammps-gui-prefs-image.png + :width: 25% + +|guiprefs1| |guiprefs2| |guiprefs3| + +General Settings: +^^^^^^^^^^^^^^^^^ + +- *Echo input to log:* when checked, all input commands, including + variable expansions, will be echoed to the log window. This is + equivalent to using `-echo screen` at the command line. There is no + log *file* produced since it always uses `-log none`. +- *Include citation details:* when checked full citation info will be + included to the log window. This is equivalent to using `-cite + screen` on the command line. +- *Show log window by default:* when checked, the screen output of a + LAMMPS run will be collected in a log window during the run +- *Show chart window by default:* when checked, the thermodynamic + output of a LAMMPS run will be collected and displayed in a chart + window as line graphs. +- *Replace log window on new run:* when checked, an existing log + window will be replaced on a new LAMMPS run, otherwise each run will + create a new log window. +- *Replace chart window on new run:* when checked, an existing chart + window will be replaced on a new LAMMPS run, otherwise each run will + create a new chart window. +- *Replace image window on new render:* when checked, an existing + chart window will be replaced when a new snapshot image is requested, + otherwise each command will create a new image window. +- *Select Default Font:* Opens a font selection dialog where the type + and size for the default font (used for everything but the editor and + log) of the application can be set. +- *Select Text Font:* Opens a font selection dialog where the type and + size for the text editor and log font of the application can be set. + +Accelerators: +^^^^^^^^^^^^^ + +This tab enables to select accelerator settings and is equivalent to +using the `-suffix` and `-package` flags on the command line. Only +settings supported by the LAMMPS library and local hardware are +available. The `Number of threads` field allows to set the maximum +number of threads for the accelerator packages that use threads. + +Snapshot Image: +^^^^^^^^^^^^^^^ + +This tab allows to set some defaults for the snapshot images displayed +in the ``Image Viewer`` window, like its dimensions and the zoom factor +applied. The *Antialias* switch requests to render images with twice +the number of pixels for width and height and then uses a bi-cubic +scaling algorithm to rescale them back to the requested size. This +produces higher quality images with smoother edges at the expense of +requiring more CPU time to render the image. The *HQ Image mode* option +turns on using a screen space ambient occlusion mode (SSAO) when +rendering images. This is also more time consuming, but produces a more +'spatial' representation of the system. Finally there are a couple of +drop down lists to select the background and box color. + + +Hotkeys +------- + +Almost all functionality is accessible from the menu or via hotkeys. +The following hotkeys are available (On macOS use the Command key +instead of Ctrl/Control). + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Hotkey + - Function + - Hotkey + - Function + - Hotkey + - Function + - Hotkey + - Function + * - Ctrl+N + - New File + - Ctrl+Z + - Undo edit + - Ctrl+Enter + - Run LAMMPS + - Ctrl+Shift+A + - About LAMMPS GUI + * - Ctrl+O + - Open File + - Ctrl+Shift+Z + - Redo edit + - Ctrl+/ + - Stop Active Run + - Ctrl+Shift+H + - Quick Help + * - CTRL+S + - Save File + - Ctrl+C + - Copy text + - Ctrl+Shift+V + - Set Variables + - Ctrl+Shift+G + - LAMMPS GUI Howto + * - Ctrl+Shift+S + - Save File As + - Ctrl+X + - Cut text + - Ctrl+I + - Create Snapshot Image + - Ctrl+Shift+M + - LAMMPS Manual + * - Ctrl+Q + - Quit + - Ctrl+V + - Paste text + - Ctrl+P + - Preferences + - Ctrl+? + - Context Help + +Further editing keybindings `are documented with the Qt documentation +`_. 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NkPwv>sTR@?{9m6^&Y%DQ literal 0 HcmV?d00001 diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index b20b722bfd..424acbbc46 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -645,106 +645,49 @@ LAMMPS GUI Overview ^^^^^^^^ -LAMMPS GUI is essentially a small graphical text editor that is linked -to the :ref:`LAMMPS C-library interface ` and thus can run -LAMMPS directly using the contents of the editor's text buffer as input. -This is similar to what people usually would do using a text editor to -edit the input and then a command line terminal window to run the input -commands. The main benefit is that this integrates very well with -graphical desktop environments and that it is easier to use for -beginners in running computations and thus very suitable for tutorials -on LAMMPS. A small difference is that for the LAMMPS GUI it is not -require to first commit its buffer of the text editor to a file. +LAMMPS GUI is a simple graphical text editor that is linked to the +:ref:`LAMMPS C-library interface ` and thus can run LAMMPS +directly using the contents of the editor's text buffer as input. + +This is similar to what people traditionally would do to run LAMMPS: +using a regular text editor to edit the input and run the necessary +commands, possibly including the text editor, too, from a command line +terminal window. This similarity is a design goal. While making it easy +for beginners to start with LAMMPS, it is also the intention to simplify +the transition to workflows like most experienced LAMMPS users do. + +All features have been extensively exposed to hotkeys, so that there is +also appeal for experienced LAMMPS users, too, especially for +prototyping and testing simulations setups. Features ^^^^^^^^ -The main window of the LAMMPS GUI is a generic text editor window with -line numbers and syntax highlighting set up for LAMMPS input files. It -can be used to edit any kind of text file, though. The output of a run -is captured and displayed in a separate dialog window and *not* sent to -the console or a log file (unless the :doc:`log command ` is used -in the input. The log window is regularly updated during the run and a -progress bar for the run command shown at the bottom of the main window. -Starting a new run will open another log windows. The state of LAMMPS -will be reset between two runs. After the simulation is finished, an -image of the simulated system can be created and shown in an image -viewer window. Ongoing runs can be stopped at the next iteration via -triggering a timeout. - -When opening a file, the editor will determine the directory where the -file resides and switch its current working directory to the folder of -that file. Many LAMMPS inputs contain commands that read other files, -typically from the folder of the input file. The GUI will always show -the current working directory in the bottom. The editor window can also -receive (entire) files via drag-n-drop from a file manager GUI or a -desktop environment. When exiting the GUI with a modified buffer, a -dialog asking to either cancel, ignore the modifications, or save the -file with show up. Same when attempting to load a new file into a -modified buffer. - -Hotkeys -^^^^^^^ - -Almost all functionality is accessible from the menu or via hotkeys. -The following hotkeys are available (On macOS use the Command key -instead of Ctrl (aka Control)). - -.. list-table:: - :header-rows: 1 - :widths: auto - - * - Hotkey - - Function - - Hotkey - - Function - - Hotkey - - Function - - Hotkey - - Function - * - Ctrl+N - - New File - - Ctrl+Z - - Undo edit - - Ctrl+V - - Paste text - - Ctrl+Q - - Quit (Main Window only) - * - Ctrl+O - - Open File - - Ctrl+Shift+Z - - Redo edit - - Ctrl+Enter - - Run LAMMPS - - Ctrl+W - - Close (Log and Image Window only) - * - CTRL+S - - Save File - - Ctrl+C - - Copy text - - Ctrl+/ - - Stop Active Run - - Ctrl+P - - Preferences - * - Ctrl+Shift+S - - Save File As - - Ctrl+X - - Cut text - - Ctrl+I - - Create Snapshot Image - - Ctrl+Shift+/ - - Quick Help - -Further editing keybindings `are documented with the Qt documentation -`_. In -case of conflicts the list above takes precedence. +A detailed discussion and explanation of all features and functionality +are in the :doc:`Howto_lammps_gui` tutorial Howto page. + +Here are a few highlights of LAMMPS GUI + +- Text editor with syntax highlighting customized for LAMMPS +- Text editor will switch working directory to folder of file in buffer +- Text editor will remember up to 5 recent files +- Context specific LAMMPS command help via online documentation +- LAMMPS is running in a concurrent thread, so the GUI remains responsive +- Support for accelerator packages +- Progress bar indicates that LAMMPS is running +- LAMMPS can be started and stopped with a hotkey +- Screen output is captured in a Log Window +- Thermodynamic output is captured and displayed as line graph in a Chart Window +- Visualization of current state in Image Viewer (via :doc:`dump image `) +- Many adjustable settings and preferences that are persistent +- Dialog to set variables from the LAMMPS command line Parallelization ^^^^^^^^^^^^^^^ Due to its nature as a graphical application, it is not possible to use -the LAMMPS GUI in parallel with MPI, but OpenMP multi-threading is -available and enabled by default. +the LAMMPS GUI in parallel with MPI, but OpenMP multi-threading and GPU +acceleration is available and enabled by default. Prerequisites and portability ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -752,63 +695,65 @@ Prerequisites and portability LAMMPS GUI is programmed in C++ based on the C++11 standard and using the `Qt GUI framework `_. Currently, Qt version 5.12 or later is required; Qt 5.15LTS is -recommended Qt 6.x not (yet) supported. Furthermore, CMake version 3.16 -is required and LAMMPS must be configured with ``-D -LAMMPS_EXCETIONS=on`` and ``-D BUILD_MPI=off``. It has been successfully -compiled and tested on: +recommended; Qt 6.x not (yet) supported. Building LAMMPS with CMake 3.16 +or later is required. The LAMMPS GUI has been successfully compiled and tested on: - Ubuntu Linux 20.04LTS x86_64 using GCC 9, Qt version 5.12 - Fedora Linux 38 x86\_64 using GCC 13 and Clang 16, Qt version 5.15LTS - Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS +- Windows 10 and 11 x86_64 with MinGW / GCC 10.0 cross-compiler on Fedora 38, Qt version 5.15LTS Pre-compiled executables ^^^^^^^^^^^^^^^^^^^^^^^^ Pre-compiled LAMMPS executables including the GUI are currently -available from https://download.lammps.org/static. You can unpack the -archive (or mount the macOS disk image) and run the GUI directly in -place. The folder may also be moved around and added to the ``PATH`` -environment variable so the executables will be found automatically. The -LAMMPS GUI executable is called ``lammps-gui`` and takes no arguments or -will interpret the first argument as filename to load. +available from https://download.lammps.org/static or +https://github.com/lammps/lammps/releases. You can unpack the archives +(or mount the macOS disk image) and run the GUI directly in place. The +folder may also be moved around and added to the ``PATH`` environment +variable so the executables will be found automatically. The LAMMPS GUI +executable is called ``lammps-gui`` and either takes no arguments or +attempts to load the first argument as LAMMPS input file. Compilation ^^^^^^^^^^^ The source for the LAMMPS GUI is included with the LAMMPS source code -distribution in the folder `tools/lammps-gui` and thus it can be can be -built as part of a regular LAMMPS compilation. -:doc:`Using CMake ` is required. -To enable its compilation the CMake variable ``-D BUILD_LAMMPS_GUI=on`` -must be set when creating the CMake configuration. All other settings -(compiler, flags, compile type) for LAMMPS GUI are then inherited from -the regular LAMMPS build. If the Qt library is packaged for Linux -distributions, then its location is typically auto-detected since the -required CMake configuration files are stored in a location where CMake -can find them without additional help. Otherwise, the location of the -Qt library installation must be indicated by setting -``-D Qt5_DIR=/path/to/qt5/lib/cmake/Qt5``, which is a path to a folder inside -the Qt installation that contains the file ``Qt5Config.cmake``. - -It is also possible to build the LAMMPS GUI as a standalone executable -(e.g. when LAMMPS has been compiled with traditional make), then the -CMake configuration needs to be told where to find the LAMMPS headers -and the LAMMPS library, via `-D LAMMPS_SOURCE_DIR=/path/to/lammps/src`. -CMake will try to guess a build folder with the LAMMPS library from that -path, but it can also be set with `-D LAMMPS_LIB_DIR=/path/to/lammps/lib`. +distribution in the folder ``tools/lammps-gui`` and thus it can be can +be built as part of a regular LAMMPS compilation. :doc:`Using CMake +` is required. To enable its compilation, the CMake +variable ``-D BUILD_LAMMPS_GUI=on`` must be set when creating the CMake +configuration. All other settings (compiler, flags, compile type) for +LAMMPS GUI are then inherited from the regular LAMMPS build. If the Qt +library is packaged for Linux distributions, then its location is +typically auto-detected since the required CMake configuration files are +stored in a location where CMake can find them without additional help. +Otherwise, the location of the Qt library installation must be indicated +by setting ``-D Qt5_DIR=/path/to/qt5/lib/cmake/Qt5``, which is a path to +a folder inside the Qt installation that contains the file +``Qt5Config.cmake``. + +It should be possible to build the LAMMPS GUI as a standalone +compilation (e.g. when LAMMPS has been compiled with traditional make), +then the CMake configuration needs to be told where to find the LAMMPS +headers and the LAMMPS library, via ``-D +LAMMPS_SOURCE_DIR=/path/to/lammps/src``. CMake will try to guess a +build folder with the LAMMPS library from that path, but it can also be +set with ``-D LAMMPS_LIB_DIR=/path/to/lammps/lib``. Rather than linking to the LAMMPS library during compilation, it is also possible to compile the GUI with a plugin loader library that will load the LAMMPS library dynamically at runtime during the start of the GUI -from a shared library; e.g. `liblammps.so` or `liblammps.dylib` or -`liblammps.dll` (depending on the operating system). This has the +from a shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or +``liblammps.dll`` (depending on the operating system). This has the advantage that the LAMMPS library can be updated LAMMPS without having to recompile the GUI. The ABI of the LAMMPS C-library interface is very stable and generally backward compatible. This feature is enabled by -setting ``-D LAMMPS_GUI_USE_PLUGIN=on`` and then -``-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this -would be the ``examples/COUPLE/plugin`` folder of the LAMMPS distribution. +setting ``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D +LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this +would be the ``examples/COUPLE/plugin`` folder of the LAMMPS +distribution. Platform notes ^^^^^^^^^^^^^^ @@ -818,7 +763,7 @@ macOS When building on macOS, the build procedure will try to manufacture a drag-n-drop installer, LAMMPS-macOS-multiarch.dmg, when using the 'dmg' -target (i.e. `cmake --build --target dmg` or `make dmg`. +target (i.e. ``cmake --build --target dmg`` or ``make dmg``. To build multi-arch executables that will run on both, arm64 and x86_64 architectures natively, it is necessary to set the CMake variable ``-D @@ -831,29 +776,50 @@ version. Windows """"""" -On Windows currently only compilation from within Visual Studio 2022 is -supported and tested. Using CMake and Ninja as build system is -required. Qt needs to be installed, tested was a package downloaded from -https://www.qt.io, into the ``C:\\Qt`` folder. There is a custom -`x64-GUI-MSVC` build configuration provided that will activate building -the `lammps-gui.exe` executable in addition to LAMMPS. When requesting -an installation from the `Build` menu, it will create a compressed zip -file with the executables and required dependent .dll files. This zip -file can be uncompressed and ``lammps-gui.exe`` run directly from there. -The uncompressed folder can be added to the ``PATH`` environment and -LAMMPS and LAMMPS GUI can be launched from anywhere from the command -line. +On Windows either native compilation from within Visual Studio 2022 with +Visual C++ is supported and tested, or compilation with the MinGW / GCC +cross-compiler environment on Fedora Linux. + +**Visual Studio** + +Using CMake and Ninja as build system are required. Qt needs to be +installed, tested was a binary package downloaded from +https://www.qt.io, which installs into the ``C:\\Qt`` folder by default. +There is a custom `x64-GUI-MSVC` build configuration provided in the +``CMakeSettings.json`` file that Visual Studio uses to store different +compilation settings for project. Choosing this configuration will +activate building the `lammps-gui.exe` executable in addition to LAMMPS +through importing package selection from the ``windows.cmake`` preset +file and enabling building the LAMMPS GUI and disabling building with MPI. +When requesting an installation from the `Build` menu in Visual Studio, +it will create a compressed ``LAMMPS-Win10-amd64.zip`` zip file with the +executables and required dependent .dll files. This zip file can be +uncompressed and ``lammps-gui.exe`` run directly from there. The +uncompressed folder can be added to the ``PATH`` environment and LAMMPS +and LAMMPS GUI can be launched from anywhere from the command line. + +**MinGW64 Cross-compiler** + +The standard CMake build procedure can be applied and the +``mingw-cross.cmake`` preset used. By using ``mingw64-cmake`` the CMake +command will automatically include a suitable CMake toolset file (the +regular cmake command can be used after that). After building the +libraries and executables, you can build the target 'zip' +(i.e. ``cmake --build --target zip`` or ``make zip`` +to stage all installed files into a LAMMPS_GUI folder and then +run a script to copy all required dependencies, some other files, +and create a zip file from it. Linux """"" -Version 5.12 or later of the Qt library and CMake version 3.16 are -required and those are provided by, e.g., Ubuntu 20.04LTS. Thus older -Linux distributions are not likely to be supported, while more recent -ones will work, even for pre-compiled executables (see above). After -compiling with ``cmake --build ``, use -``cmake --build --target tgz`` or ``make tgz`` to build -a ``LAMMPS-Linux-amd64.tar.gz`` file with the executables and their +Version 5.12 or later of the Qt library is required. Those are provided +by, e.g., Ubuntu 20.04LTS. Thus older Linux distributions are not +likely to be supported, while more recent ones will work, even for +pre-compiled executables (see above). After compiling with +``cmake --build ``, use ``cmake --build --target tgz`` or ``make tgz`` to build a +``LAMMPS-Linux-amd64.tar.gz`` file with the executables and their support libraries. ---------- From 3ff3dca002b04278fb68f15c4a98695602e089dd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 17 Aug 2023 22:44:41 -0400 Subject: [PATCH 019/691] use fastest zlib compression settings to reduce serial overhead when writing PNG images --- src/image.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/image.cpp b/src/image.cpp index 0f31ae9927..b6f37ff460 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -1090,7 +1090,7 @@ void Image::write_PNG(FILE *fp) } png_init_io(png_ptr, fp); - png_set_compression_level(png_ptr,Z_BEST_COMPRESSION); + png_set_compression_level(png_ptr,Z_BEST_SPEED); png_set_IHDR(png_ptr,info_ptr,width,height,8,PNG_COLOR_TYPE_RGB, PNG_INTERLACE_NONE,PNG_COMPRESSION_TYPE_DEFAULT,PNG_FILTER_TYPE_DEFAULT); From e9bc0e6b240b92d259b2edc2446f846d9306c397 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 17 Aug 2023 22:50:10 -0400 Subject: [PATCH 020/691] update LAMMPS GUI code with PR 3890 content --- doc/src/Howto_lammps_gui.rst | 105 +++++++----- doc/src/JPG/lammps-gui-image.png | Bin 83305 -> 125560 bytes doc/src/JPG/lammps-gui-main.png | Bin 91027 -> 93426 bytes doc/src/JPG/lammps-gui-prefs-general.png | Bin 53003 -> 68120 bytes doc/src/JPG/lammps-gui-running.png | Bin 32750 -> 21391 bytes tools/lammps-gui/CMakeLists.txt | 2 +- tools/lammps-gui/TODO.md | 12 +- tools/lammps-gui/emblem-default.png | Bin 3591 -> 0 bytes tools/lammps-gui/emblem-photos.png | Bin 4942 -> 5406 bytes tools/lammps-gui/highlighter.cpp | 4 +- tools/lammps-gui/imageviewer.cpp | 180 ++++++++++++++++---- tools/lammps-gui/imageviewer.h | 5 +- tools/lammps-gui/lammpsgui.cpp | 36 +++- tools/lammps-gui/lammpsgui.h | 2 + tools/lammps-gui/lammpsgui.qrc | 3 +- tools/lammps-gui/lammpsgui.ui | 2 +- tools/lammps-gui/lammpswrapper.cpp | 26 +++ tools/lammps-gui/lammpswrapper.h | 6 + tools/lammps-gui/periodic_table.h | 205 +++++++++++++++++++++++ tools/lammps-gui/preferences.cpp | 53 +++--- tools/lammps-gui/preferences.h | 1 + tools/lammps-gui/process-stop.png | Bin 2287 -> 3982 bytes tools/lammps-gui/system-run.png | Bin 0 -> 4805 bytes tools/lammps-gui/vdw-style.png | Bin 0 -> 3742 bytes 24 files changed, 535 insertions(+), 107 deletions(-) delete mode 100644 tools/lammps-gui/emblem-default.png create mode 100644 tools/lammps-gui/periodic_table.h create mode 100644 tools/lammps-gui/system-run.png create mode 100644 tools/lammps-gui/vdw-style.png diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index c2de63b9f6..f7d4cffe13 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -65,12 +65,13 @@ Running LAMMPS ^^^^^^^^^^^^^^ From within the LAMMPS GUI main window LAMMPS can be started either from -the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on -macOS). LAMMPS is running in a separate thread, so the GUI will stay -responsive and thus is capable to interact with the calculation and -access its data. It is important to note, that LAMMPS is using the -contents of the input buffer for the run, **not** the file it was read -from. If there are unsaved changes in the buffer, they *will* be used. +the ``Run`` menu, by the hotkey `Ctrl-Enter` (`Command-Enter` on macOS), +or by clicking on the green button in the status bar. LAMMPS runs in a +separate thread, so the GUI stays responsive and thus it is able to +interact with the calculation and access its data. It is important to +note, that LAMMPS is using the contents of the input buffer for the run, +**not** the file it was read from. If there are unsaved changes in the +buffer, they *will* be used. .. image:: JPG/lammps-gui-running.png :align: center @@ -82,48 +83,59 @@ contain the selected number of threads, if thread-parallel acceleration was selected in the ``Preferences`` dialog. On the right side, a progress bar is shown that displays the estimated progress on the current :doc:`run command `. Additionally, two windows will open: -the log window with the captured screen output and the chart window -with a line graph created from the thermodynamic output of the run. +the log window with the captured screen output and the chart window with +a line graph created from the thermodynamic output of the run. The run can be stopped cleanly by using either the ``Stop LAMMPS`` entry -in the ``Run`` menu or with the hotkey `Ctrl-/` (`Command-/` on macOS). -This will cause that the running LAMMPS process will complete the -current iteration and then stop. This is equivalent to the command -`timer timeout 0 ` and implemented by calling the -:cpp:func:`lammps_force_timeout()` function of the LAMMPS C-library -interface. +in the ``Run`` menu, the hotkey `Ctrl-/` (`Command-/` on macOS), or +clicking on the red button in the status bar. This will cause that the +running LAMMPS process will complete the current iteration and then +stop. This is equivalent to the command `timer timeout 0 ` and +implemented by calling the :cpp:func:`lammps_force_timeout()` function +of the LAMMPS C-library interface. Viewing Snapshot Images ^^^^^^^^^^^^^^^^^^^^^^^ -By selecting the ``View Image`` entry in the ``Run`` menu or by hitting -the `Ctrl-I` (`Command-I` on macOS) hotkey, LAMMPS gui will issue a +By selecting the ``View Image`` entry in the ``Run`` menu, by hitting +the `Ctrl-I` (`Command-I` on macOS) hotkey or by clicking on the +"palette" button in the status bar, LAMMPS GUI will issue a :doc:`write_dump image ` command and read the resulting -snapshot image into an image viewer window. +snapshot image into an image viewer window. When possible, LAMMPS +GUI will try to detect which elements the atoms correspond to (via +their mass) and then colorize them accordingly. Otherwise just some +predefined sequence of colors are assigned to different atom types. .. image:: JPG/lammps-gui-image.png :align: center :scale: 50% -The image size, some default image quality settings, and some colors -can be changed in the ``Preferences`` dialog window. From the image -viewer window further adjustments can be made: high-quality rendering, -anti-aliasing, display of box or axes, zoom factor. The the image can -be rotated horizontally and vertically and it is possible to only -display the atoms within a predefined group (default is "all"). -After each change, the image is rendered again and the display updated. +The default image size, some default image quality settings, the view +style and some colors can be changed in the ``Preferences`` dialog +window. From the image viewer window further adjustments can be made: +actual image size, high-quality rendering, anti-aliasing, view style, +display of box or axes, zoom factor. The the image can be rotated +horizontally and vertically and it is possible to only display the atoms +within a predefined group (default is "all"). After each change, the +image is rendered again and the display updated. The small palette icon +on the top left will be colored while LAMMPS is running to render the +image and it will be grayed out again, when it is done. When there are +many items to show and high quality images with anti-aliasing are +requested, re-rendering can take several seconds. From the ``File`` +menu, the shown image can be saved to a file permanently or copied into +the cut-n-paste buffer for pasting into another application. Editor Functions ^^^^^^^^^^^^^^^^ -The editor has the usual functionality that similar programs have: text -selection via mouse or with cursor moves while holding the Shift key, -Cut, Copy, Paste, Undo, Redo. All of these editing functions are available -via hotkeys. When trying to exit the editor with a modified buffer, a -dialog will pop up asking whether to cancel the quit, or don't save or -save the buffer's contents to a file. +The editor has most the usual functionality that similar programs have: +text selection via mouse or with cursor moves while holding the Shift +key, Cut, Copy, Paste, Undo, Redo. All of these editing functions are +available via hotkeys. When trying to exit the editor with a modified +buffer, a dialog will pop up asking whether to cancel the quit, or don't +save or save the buffer's contents to a file. Context Specific Help ^^^^^^^^^^^^^^^^^^^^^ @@ -285,6 +297,13 @@ General Settings: - *Replace image window on new render:* when checked, an existing chart window will be replaced when a new snapshot image is requested, otherwise each command will create a new image window. +- *Path to LAMMPS Shared Library File:* this options is only available + when LAMMPS GUI was compiled to load the LAMMPS library at run time + instead of being linked to it directly. With the ``Browse..`` button + or by changing the text, a different shared library file with a + different compilation of LAMMPS with different settings or from a + different version can be loaded. After this setting was changed, + LAMMPS GUI needs to be re-launched. - *Select Default Font:* Opens a font selection dialog where the type and size for the default font (used for everything but the editor and log) of the application can be set. @@ -294,10 +313,10 @@ General Settings: Accelerators: ^^^^^^^^^^^^^ -This tab enables to select accelerator settings and is equivalent to -using the `-suffix` and `-package` flags on the command line. Only -settings supported by the LAMMPS library and local hardware are -available. The `Number of threads` field allows to set the maximum +This tab enables to select which accelerator package is used and is +equivalent to using the `-suffix` and `-package` flags on the command +line. Only settings supported by the LAMMPS library and local hardware +are available. The `Number of threads` field allows to set the maximum number of threads for the accelerator packages that use threads. Snapshot Image: @@ -306,14 +325,16 @@ Snapshot Image: This tab allows to set some defaults for the snapshot images displayed in the ``Image Viewer`` window, like its dimensions and the zoom factor applied. The *Antialias* switch requests to render images with twice -the number of pixels for width and height and then uses a bi-cubic -scaling algorithm to rescale them back to the requested size. This -produces higher quality images with smoother edges at the expense of -requiring more CPU time to render the image. The *HQ Image mode* option -turns on using a screen space ambient occlusion mode (SSAO) when -rendering images. This is also more time consuming, but produces a more -'spatial' representation of the system. Finally there are a couple of -drop down lists to select the background and box color. +the number of pixels for width and height and then smoothly scales the +image back to the requested size. This produces higher quality images +with smoother edges at the expense of requiring more CPU time to render +the image. The *HQ Image mode* option turns on using a screen space +ambient occlusion mode (SSAO) when rendering images. This is also more +time consuming, but produces a more 'spatial' representation of the +system. The *VDW Style* checkbox selects whether atoms are represented +by space filling spheres when checked or by smaller spheres and stick. +Finally there are a couple of drop down lists to select the background +and box color. 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