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add restart and data file handling to pair style zbl

This commit is contained in:
Axel Kohlmeyer 2020-06-23 08:51:37 -04:00
parent 5e57118a35
commit 68d5d74fd3
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 104 additions and 1 deletions
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99
src/pair_zbl.cpp
View File

@ -18,11 +18,13 @@
#include "pair_zbl.h"
#include <cmath>
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
// From J.F. Zeigler, J. P. Biersack and U. Littmark,
// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.
@ -33,7 +35,7 @@ using namespace PairZBLConstants;
/* ---------------------------------------------------------------------- */
PairZBL::PairZBL(LAMMPS *lmp) : Pair(lmp) {
restartinfo = 0;
writedata = 1;
}
/* ---------------------------------------------------------------------- */
@ -256,6 +258,101 @@ double PairZBL::init_one(int i, int j)
return cut_global;
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairZBL::write_restart(FILE *fp)
{
write_restart_settings(fp);
int i;
for (i = 1; i <= atom->ntypes; i++) {
fwrite(&setflag[i][i],sizeof(int),1,fp);
if (setflag[i][i]) fwrite(&z[i],sizeof(double),1,fp);
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairZBL::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
int i,j;
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++) {
if (me == 0) utils::sfread(FLERR,&setflag[i][i],sizeof(int),1,fp,NULL,error);
MPI_Bcast(&setflag[i][i],1,MPI_INT,0,world);
if (setflag[i][i]) {
if (me == 0) utils::sfread(FLERR,&z[i],sizeof(double),1,fp,NULL,error);
MPI_Bcast(&z[i],1,MPI_DOUBLE,0,world);
}
}
for (i = 1; i <= atom->ntypes; i++)
for (j = 1; j <= atom->ntypes; j++)
set_coeff(i,j,z[i],z[j]);
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairZBL::write_restart_settings(FILE *fp)
{
fwrite(&cut_global,sizeof(double),1,fp);
fwrite(&cut_inner,sizeof(double),1,fp);
fwrite(&offset_flag,sizeof(int),1,fp);
fwrite(&mix_flag,sizeof(int),1,fp);
fwrite(&tail_flag,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairZBL::read_restart_settings(FILE *fp)
{
int me = comm->me;
if (me == 0) {
utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&cut_inner,sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_inner,1,MPI_DOUBLE,0,world);
MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void PairZBL::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d %g\n",i,z[i]);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void PairZBL::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp,"%d %d %g %g\n",i,j,z[i],z[j]);
}
/* ---------------------------------------------------------------------- */
double PairZBL::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,

6
src/pair_zbl.h
View File

@ -33,6 +33,12 @@ class PairZBL : public Pair {
void coeff(int, char **);
virtual void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
double single(int, int, int, int, double, double, double, double &);
protected: