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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1389 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-01-18 17:18:55 +00:00
parent 17416f49f4
commit 346df7dc62
1 changed files with 22 additions and 4 deletions
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26
tools/restart2data.cpp
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@ -1187,7 +1187,8 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if ((strcmp(style,"buck") == 0) || } else if ((strcmp(style,"buck") == 0) ||
(strcmp(style,"buck/coul/cut") == 0) || (strcmp(style,"buck/coul/cut") == 0) ||
(strcmp(style,"buck/coul/long") == 0)) { (strcmp(style,"buck/coul/long") == 0) ||
(strcmp(style,"buck/coul") == 0)) {
if (strcmp(style,"buck") == 0) { if (strcmp(style,"buck") == 0) {
m = 0; m = 0;
@ -1206,6 +1207,13 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double cut_lj_coul = read_double(fp); double cut_lj_coul = read_double(fp);
int offset_flag = read_int(fp); int offset_flag = read_int(fp);
int mix_flag = read_int(fp); int mix_flag = read_int(fp);
} else if (strcmp(style,"buck/coul") == 0) {
m = 0;
double cut_buck_global = read_double(fp);
double cut_coul = read_double(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
int ewald_order = read_int(fp);
} }
if (!flag) return; if (!flag) return;
@ -1516,7 +1524,8 @@ void pair(FILE *fp, Data &data, char *style, int flag)
(strcmp(style,"lj/cut/coul/cut") == 0) || (strcmp(style,"lj/cut/coul/cut") == 0) ||
(strcmp(style,"lj/cut/coul/debye") == 0) || (strcmp(style,"lj/cut/coul/debye") == 0) ||
(strcmp(style,"lj/cut/coul/long") == 0) || (strcmp(style,"lj/cut/coul/long") == 0) ||
(strcmp(style,"lj/cut/coul/long/tip4p") == 0)) { (strcmp(style,"lj/cut/coul/long/tip4p") == 0) ||
(strcmp(style,"lj/coul") == 0)) {
if (strcmp(style,"lj/cut") == 0) { if (strcmp(style,"lj/cut") == 0) {
m = 0; m = 0;
@ -1552,6 +1561,13 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double cut_lj_coul = read_double(fp); double cut_lj_coul = read_double(fp);
int offset_flag = read_int(fp); int offset_flag = read_int(fp);
int mix_flag = read_int(fp); int mix_flag = read_int(fp);
} else if (strcmp(style,"lj/coul") == 0) {
m = 0;
double cut_lj_global = read_double(fp);
double cut_coul = read_double(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
int ewald_order = read_int(fp);
} }
if (!flag) return; if (!flag) return;
@ -2291,7 +2307,8 @@ void Data::write(FILE *fp)
if ((strcmp(pair_style,"buck") == 0) || if ((strcmp(pair_style,"buck") == 0) ||
(strcmp(pair_style,"buck/coul/cut") == 0) || (strcmp(pair_style,"buck/coul/cut") == 0) ||
(strcmp(pair_style,"buck/coul/long") == 0)) { (strcmp(pair_style,"buck/coul/long") == 0) ||
(strcmp(pair_style,"buck/long") == 0)) {
for (int i = 1; i <= ntypes; i++) for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g %g %g\n",i, fprintf(fp,"%d %g %g %g\n",i,
pair_buck_A[i],pair_buck_rho[i],pair_buck_C[i]); pair_buck_A[i],pair_buck_rho[i],pair_buck_C[i]);
@ -2340,7 +2357,8 @@ void Data::write(FILE *fp)
(strcmp(pair_style,"lj/cut/coul/cut") == 0) || (strcmp(pair_style,"lj/cut/coul/cut") == 0) ||
(strcmp(pair_style,"lj/cut/coul/debye") == 0) || (strcmp(pair_style,"lj/cut/coul/debye") == 0) ||
(strcmp(pair_style,"lj/cut/coul/long") == 0) || (strcmp(pair_style,"lj/cut/coul/long") == 0) ||
(strcmp(pair_style,"lj/cut/coul/long/tip4p") == 0)) { (strcmp(pair_style,"lj/cut/coul/long/tip4p") == 0) |
(strcmp(pair_style,"lj/coul") == 0)) {
for (int i = 1; i <= ntypes; i++) for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g %g\n",i, fprintf(fp,"%d %g %g\n",i,
pair_lj_epsilon[i],pair_lj_sigma[i]); pair_lj_epsilon[i],pair_lj_sigma[i]);