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lammps/src/MC/pair_dsmc.h
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pair_dsmc.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(dsmc,PairDSMC)
#else
#ifndef LMP_PAIR_DSMC_H
#define LMP_PAIR_DSMC_H
#include "pair.h"
namespace LAMMPS_NS {
class PairDSMC : public Pair {
public:
PairDSMC(class LAMMPS *);
virtual ~PairDSMC();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
private:
double cut_global;
double **cut;
double **sigma;
double cellx;
double celly;
double cellz;
int ncellsx;
int ncellsy;
int ncellsz;
int total_ncells;
int total_number_of_collisions;
int recompute_vsigmamax_stride;
int vsigmamax_samples;
double T_ref;
double kT_ref;
double two_pi;
double max_cell_size;
int seed;
int number_of_A;
int number_of_B;
int max_particle_list;
class RanMars *random;
int **particle_list;
int **first;
int **number;
double **V_sigma_max;
int max_particles;
int *next_particle;
int itype;
int jtype;
double imass;
double jmass;
double total_mass;
double reduced_mass;
double imass_tmass;
double jmass_tmass;
double vol;
double weighting;
void allocate();
void recompute_V_sigma_max(int);
double V_sigma(int, int);
void scatter_random(int, int, int);
int convert_double_to_equivalent_int(double);
inline void subtract3d(const double *v1, const double *v2, double *v3) {
v3[0] = v2[0] - v1[0];
v3[1] = v2[1] - v1[1];
v3[2] = v2[2] - v1[2];
}
inline double dot3d(const double *v1, const double *v2) {
return( v1[0]*v2[0] + v1[1]*v2[1] + v1[2]*v2[2] );
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: Pair dsmc: num_of_collisions > number_of_A
Collision model in DSMC is breaking down.
W: Pair dsmc: num_of_collisions > number_of_B
Collision model in DSMC is breaking down.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Tried to convert a double to int, but input_double > INT_MAX
Self-explanatory.
*/
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