Error_Analisys_R1 routine solves for the mean electrostatic potential for a single molecule in a continuus domain. Gives the error when calculating the Solvation energy. Must add references and some sort of demostration.
Error_2.0.vtk is the error estimation in the solvation energy by element, should be opened with Paraview.
Grid_Maker_R2.py - Callable library to create the mesh. MSMS allowed
quadrature.py - functions and quadrature rules to estimate boundary integrals.
constants.py - info to build the mesh and physical constants
potential_solver.py - Internally builds operands and block matrix to solve the PBE, and the harmonic and regular components.
main.py - Classical refinement rutine
main_Adj.py - Estimates the boundary error with a 1-grade uniform refinement.
Mesh_Ref_V2.py - Functions to refinate some elements, given the face array and vert array
Mesh_Ref.py - Functions to refinate the mesh, with other method that shall not be used.
file_converter_p2.py- Makes a face and vert array from .off file
bem_parameters.py - Contains some interesting bempp parameters that are commonly changed
analitycal.py - Functions to estimate the solvation energy for a sphere geometry with a given charges distribution