PAPRECA hybrid off-lattice kMC/MD simulator  2.0.0 (17 September 2024)
geometry_calc.cpp File Reference

Definitions for geometry_calc.h. More...

#include "geometry_calc.h"
Include dependency graph for geometry_calc.cpp:

Namespaces

 PAPRECA
 

Functions

void PAPRECA::calcLocalMassAndFillMassProfile (LAMMPS_NS::LAMMPS *lmp, double **mass_profiles, double &local_mass, const int &atom_type, double *atom_xyz, const double &atom_mass, const double &bin_width, const int &bins_num)
 
double ** PAPRECA::initMassProfilesArr (const int &types_num, const int &bins_num)
 
void PAPRECA::deleteMassProfilesArr (double **mass_profiles, const int &bins_num)
 
void PAPRECA::fillMassProfilesTotalArrFromMassProfilesLocal (const int &bins_num, const int &types_num, double **mass_profiles_total, double **mass_profiles_local)
 
void PAPRECA::getFilmHeightFromMassBinsMethod (PaprecaConfig &papreca_config, LAMMPS_NS::LAMMPS *lmp, const int &proc_id, double &film_height, double **mass_profiles_total, const double &local_mass, double *atom_mass, const int &bins_num, const int &types_num, const double &bin_width)
 
void PAPRECA::calcFilmHeight (LAMMPS_NS::LAMMPS *lmp, const int &proc_id, const int &KMC_loopid, PaprecaConfig &papreca_config, double &film_height)
 
const bool PAPRECA::atomsCollide (LAMMPS_NS::LAMMPS *lmp, PaprecaConfig &papreca_config, double *atom1_xyz, const int &atom1_type, double *atom2_xyz, const int &atom2_type)
 

Detailed Description

Definitions for geometry_calc.h.