mirror of https://github.com/lammps/lammps.git
114 lines
3.4 KiB
C++
114 lines
3.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include <string.h>
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#include <unistd.h>
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#include "write_coeff.h"
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#include "pair.h"
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#include "bond.h"
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#include "angle.h"
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#include "dihedral.h"
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#include "improper.h"
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#include "comm.h"
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#include "force.h"
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#include "universe.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ----------------------------------------------------------------------
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called as write_coeff command in input script
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------------------------------------------------------------------------- */
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void WriteCoeff::command(int narg, char **arg)
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{
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if (domain->box_exist == 0)
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error->all(FLERR,"Write_coeff command before simulation box is defined");
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if (narg != 1) error->all(FLERR,"Illegal write_coeff command");
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int n = strlen(arg[0]) + 5;
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char *file = new char[n];
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strcpy(file,"tmp.");
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strcat(file,arg[0]);
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// initialize relevant styles
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force->init();
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if (comm->me == 0) {
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char str[256], coeff[256];
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FILE *one = fopen(file,"wb+");
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if (one == NULL) {
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sprintf(str,"Cannot open coeff file %s",file);
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error->one(FLERR,str);
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}
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if (force->pair && force->pair->writedata) {
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fprintf(one,"# pair_style %s\npair_coeff\n",force->pair_style);
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force->pair->write_data_all(one);
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fprintf(one,"end\n");
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}
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if (force->bond && force->bond->writedata) {
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fprintf(one,"# bond_style %s\nbond_coeff\n",force->bond_style);
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force->bond->write_data(one);
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fprintf(one,"end\n");
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}
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if (force->angle && force->angle->writedata) {
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fprintf(one,"# angle_style %s\nangle_coeff\n",force->angle_style);
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force->angle->write_data(one);
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fprintf(one,"end\n");
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}
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if (force->dihedral && force->dihedral->writedata) {
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fprintf(one,"# dihedral_style %s\ndihedral_coeff\n",
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force->dihedral_style);
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force->dihedral->write_data(one);
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fprintf(one,"end\n");
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}
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if (force->improper && force->improper->writedata) {
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fprintf(one,"# improper_style %s\nimproper_coeff\n",
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force->improper_style);
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force->improper->write_data(one);
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fprintf(one,"end\n");
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}
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rewind(one);
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FILE *two = fopen(file+4,"w");
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if (two == NULL) {
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sprintf(str,"Cannot open coeff file %s",file+4);
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error->one(FLERR,str);
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}
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fprintf(two,"# LAMMPS coeff file via write_coeff, version %s\n",
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universe->version);
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while(1) {
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if (fgets(str,256,one) == NULL) break;
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fputs(str,two); // style
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fgets(str,256,one); // coeff
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n = strlen(str);
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strcpy(coeff,str);
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coeff[n-1] = '\0';
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fgets(str,256,one);
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while (strcmp(str,"end\n") != 0) {
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fprintf(two,"%s %s",coeff,str);
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fgets(str,256,one);
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}
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fputc('\n',two);
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}
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fclose(one);
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fclose(two);
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unlink(file);
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}
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delete [] file;
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}
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