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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@633 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-06-20 18:39:21 +00:00
parent b361a8c779
commit 4a58f2ba11
1 changed files with 58 additions and 0 deletions
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58
tools/restart2data.cpp
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@ -20,6 +20,7 @@
// restart-file can have a '%' character to indicate a multiproc restart // restart-file can have a '%' character to indicate a multiproc restart
// file as written by LAMMPS // file as written by LAMMPS
#include "math.h"
#include "stdio.h" #include "stdio.h"
#include "stdlib.h" #include "stdlib.h"
#include "string.h" #include "string.h"
@ -87,6 +88,8 @@ class Data {
double *pair_charmm_epsilon,*pair_charmm_sigma; double *pair_charmm_epsilon,*pair_charmm_sigma;
double *pair_charmm_eps14,*pair_charmm_sigma14; double *pair_charmm_eps14,*pair_charmm_sigma14;
double *pair_class2_epsilon,*pair_class2_sigma; double *pair_class2_epsilon,*pair_class2_sigma;
double *pair_gb_epsilon,*pair_gb_sigma;
double *pair_gb_epsa,*pair_gb_epsb,*pair_gb_epsc;
double *pair_lj_epsilon,*pair_lj_sigma; double *pair_lj_epsilon,*pair_lj_sigma;
double *pair_ljexpand_epsilon,*pair_ljexpand_sigma,*pair_ljexpand_shift; double *pair_ljexpand_epsilon,*pair_ljexpand_sigma,*pair_ljexpand_shift;
double *pair_morse_d0,*pair_morse_alpha,*pair_morse_r0; double *pair_morse_d0,*pair_morse_alpha,*pair_morse_r0;
@ -1344,6 +1347,54 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if (strcmp(style,"eam/fs") == 0) { } else if (strcmp(style,"eam/fs") == 0) {
} else if (strcmp(style,"eam/fs/opt") == 0) { } else if (strcmp(style,"eam/fs/opt") == 0) {
} else if (strcmp(style,"gayberne") == 0) {
double gamma = read_double(fp);
double upsilon = read_double(fp);
double mu = read_double(fp);
double cut_global = read_double(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
if (!flag) return;
data.pair_gb_epsilon = new double[data.ntypes+1];
data.pair_gb_sigma = new double[data.ntypes+1];
data.pair_gb_epsa = new double[data.ntypes+1];
data.pair_gb_epsb = new double[data.ntypes+1];
data.pair_gb_epsc = new double[data.ntypes+1];
for (i = 1; i <= data.ntypes; i++) {
itmp = read_int(fp);
if (itmp) {
data.pair_gb_epsa[i] = read_double(fp);
data.pair_gb_epsb[i] = read_double(fp);
data.pair_gb_epsc[i] = read_double(fp);
data.pair_gb_epsa[i] = pow(data.pair_gb_epsa[i],-mu);
data.pair_gb_epsb[i] = pow(data.pair_gb_epsb[i],-mu);
data.pair_gb_epsc[i] = pow(data.pair_gb_epsc[i],-mu);
}
for (j = i; j <= data.ntypes; j++) {
itmp = read_int(fp);
if (i == j && itmp == 0) {
printf("ERROR: Pair coeff %d,%d is not in restart file\n",i,j);
exit(1);
}
if (itmp) {
if (i == j) {
data.pair_gb_epsilon[i] = read_double(fp);
data.pair_gb_sigma[i] = read_double(fp);
double cut = read_double(fp);
} else {
double gb_epsilon = read_double(fp);
double gb_sigma = read_double(fp);
double cut = read_double(fp);
}
}
}
}
} else if ((strcmp(style,"gran/history") == 0) || } else if ((strcmp(style,"gran/history") == 0) ||
(strcmp(style,"gran/no_history") == 0) || (strcmp(style,"gran/no_history") == 0) ||
(strcmp(style,"gran/hertzian") == 0)) { (strcmp(style,"gran/hertzian") == 0)) {
@ -2208,6 +2259,13 @@ void Data::write(FILE *fp)
fprintf(fp,"%d %g %g\n",i, fprintf(fp,"%d %g %g\n",i,
pair_dpd_a0[i],pair_dpd_gamma[i]); pair_dpd_a0[i],pair_dpd_gamma[i]);
} else if (strcmp(pair_style,"gayberne") == 0) {
for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g %g %g %g\n",i,
pair_gb_epsilon[i],pair_gb_sigma[i],
pair_gb_epsa[i],pair_gb_epsb[i],pair_gb_epsc[i],
pair_gb_epsa[i],pair_gb_epsb[i],pair_gb_epsc[i]);
} else if ((strcmp(pair_style,"lj/charmm/coul/charmm") == 0) || } else if ((strcmp(pair_style,"lj/charmm/coul/charmm") == 0) ||
(strcmp(pair_style,"lj/charmm/coul/charmm/implicit") == 0) || (strcmp(pair_style,"lj/charmm/coul/charmm/implicit") == 0) ||
(strcmp(pair_style,"lj/charmm/coul/long") == 0) || (strcmp(pair_style,"lj/charmm/coul/long") == 0) ||