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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8909 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-10-05 15:21:54 +00:00
parent e27125f93e
commit b912c81417
1 changed files with 50 additions and 18 deletions
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68
tools/restart2data.cpp
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@ -118,7 +118,7 @@ class Data {
double special_lj[4],special_coul[4]; double special_lj[4],special_coul[4];
double cut_lj_global,cut_coul_global,kappa; double cut_lj_global,cut_coul_global,kappa;
int offset_flag,mix_flag; int offset_flag,mix_flag,tail_flag;
// force fields // force fields
@ -1476,6 +1476,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double cut_coul = read_double(fp); double cut_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);
int tail_flag = read_int(fp);
if (!flag) return; if (!flag) return;
@ -1544,31 +1545,36 @@ 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)) { (strcmp(style,"buck/long/coul/long") == 0)) {
if (strcmp(style,"buck") == 0) { if (strcmp(style,"buck") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = 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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"buck/coul/cut") == 0) { } else if (strcmp(style,"buck/coul/cut") == 0) {
m = 1; m = 1;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"buck/coul/long") == 0) { } else if (strcmp(style,"buck/coul/long") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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) { int tail_flag = read_int(fp);
} else if (strcmp(style,"buck/long/coul/long") == 0) {
m = 0; m = 0;
double cut_buck_global = read_double(fp); double cut_buck_global = read_double(fp);
double cut_coul = read_double(fp); double cut_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);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
int ewald_order = read_int(fp); int ewald_order = read_int(fp);
} }
@ -1706,6 +1712,8 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double cut_coul = read_double(fp); double cut_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);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
if (!flag) return; if (!flag) return;
@ -2008,7 +2016,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if ((strcmp(style,"lj/charmm/coul/charmm") == 0) || } else if ((strcmp(style,"lj/charmm/coul/charmm") == 0) ||
(strcmp(style,"lj/charmm/coul/charmm/implicit") == 0) || (strcmp(style,"lj/charmm/coul/charmm/implicit") == 0) ||
(strcmp(style,"lj/charmm/coul/pppm") == 0) || (strcmp(style,"lj/charmm/coul/long/proxy") == 0) ||
(strcmp(style,"lj/charmm/coul/long") == 0)) { (strcmp(style,"lj/charmm/coul/long") == 0)) {
if (strcmp(style,"lj/charmm/coul/charmm") == 0) { if (strcmp(style,"lj/charmm/coul/charmm") == 0) {
@ -2025,18 +2033,22 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double cut_coul = read_double(fp); double cut_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/charmm/coul/pppm") == 0) { } else if (strcmp(style,"lj/charmm/coul/long/proxy") == 0) {
double cut_lj_inner = read_double(fp); double cut_lj_inner = read_double(fp);
double cut_lj = read_double(fp); double cut_lj = read_double(fp);
double cut_coul = read_double(fp); double cut_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);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
} else if (strcmp(style,"lj/charmm/coul/long") == 0) { } else if (strcmp(style,"lj/charmm/coul/long") == 0) {
double cut_lj_inner = read_double(fp); double cut_lj_inner = read_double(fp);
double cut_lj = read_double(fp); double cut_lj = read_double(fp);
double cut_coul = read_double(fp); double cut_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);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
} }
if (!flag) return; if (!flag) return;
@ -2070,7 +2082,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if ((strcmp(style,"lj/class2") == 0) || } else if ((strcmp(style,"lj/class2") == 0) ||
(strcmp(style,"lj/class2/coul/cut") == 0) || (strcmp(style,"lj/class2/coul/cut") == 0) ||
(strcmp(style,"lj/class2/coul/pppm") == 0) || (strcmp(style,"lj/class2/coul/long/proxy") == 0) ||
(strcmp(style,"lj/class2/coul/long") == 0)) { (strcmp(style,"lj/class2/coul/long") == 0)) {
if (strcmp(style,"lj/class2") == 0) { if (strcmp(style,"lj/class2") == 0) {
@ -2078,24 +2090,28 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double cut_lj_global = read_double(fp); double cut_lj_global = 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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"lj/class2/coul/cut") == 0) { } else if (strcmp(style,"lj/class2/coul/cut") == 0) {
m = 1; m = 1;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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/class2/coul/pppm") == 0) { int tail_flag = read_int(fp);
} else if (strcmp(style,"lj/class2/coul/long/proxy") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"lj/class2/coul/long") == 0) { } else if (strcmp(style,"lj/class2/coul/long") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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);
int tail_flag = read_int(fp);
} }
if (!flag) return; if (!flag) return;
@ -2130,26 +2146,29 @@ 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/pppm") == 0) || (strcmp(style,"lj/cut/coul/long/proxy") == 0) ||
(strcmp(style,"lj/cut/coul/long/tip4p") == 0) || (strcmp(style,"lj/cut/tip4p/long") == 0) ||
(strcmp(style,"lj/coul") == 0)) { (strcmp(style,"lj/long/coullong") == 0)) {
if (strcmp(style,"lj/cut") == 0) { if (strcmp(style,"lj/cut") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = 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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"lj96/cut") == 0) { } else if (strcmp(style,"lj96/cut") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = 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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"lj/cut/coul/cut") == 0) { } else if (strcmp(style,"lj/cut/coul/cut") == 0) {
m = 1; m = 1;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"lj/cut/coul/debye") == 0) { } else if (strcmp(style,"lj/cut/coul/debye") == 0) {
m = 1; m = 1;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
@ -2157,19 +2176,26 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double kappa = read_double(fp); double kappa = 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);
int tail_flag = read_int(fp);
} else if (strcmp(style,"lj/cut/coul/long") == 0) { } else if (strcmp(style,"lj/cut/coul/long") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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/cut/coul/pppm") == 0) { int tail_flag = read_int(fp);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
} else if (strcmp(style,"lj/cut/coul/long/proxy") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
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/cut/coul/long/tip4p") == 0) { int tail_flag = read_int(fp);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
} else if (strcmp(style,"lj/cut/tip4p/long") == 0) {
m = 0; m = 0;
int typeO = read_int(fp); int typeO = read_int(fp);
int typeH = read_int(fp); int typeH = read_int(fp);
@ -2180,12 +2206,17 @@ 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) { int tail_flag = read_int(fp);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
} else if (strcmp(style,"lj/long/coul/long") == 0) {
m = 0; m = 0;
double cut_lj_global = read_double(fp); double cut_lj_global = read_double(fp);
double cut_coul = read_double(fp); double cut_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);
int ncoultablebits = read_int(fp);
double tabinner = read_double(fp);
int ewald_order = read_int(fp); int ewald_order = read_int(fp);
} }
@ -2221,6 +2252,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
double cut_global = read_double(fp); double cut_global = 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);
int tail_flag = read_int(fp);
if (!flag) return; if (!flag) return;
@ -3289,7 +3321,7 @@ void Data::write(FILE *fp, FILE *fp2, int write_coeffs, int write_vels)
} 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/pppm") == 0) || (strcmp(pair_style,"lj/charmm/coul/long/proxy") == 0) ||
(strcmp(pair_style,"lj/charmm/coul/long") == 0)) { (strcmp(pair_style,"lj/charmm/coul/long") == 0)) {
for (int i = 1; i <= ntypes; i++) for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g %g %g %g\n",i, fprintf(fp,"%d %g %g %g %g\n",i,
@ -3298,7 +3330,7 @@ void Data::write(FILE *fp, FILE *fp2, int write_coeffs, int write_vels)
} else if ((strcmp(pair_style,"lj/class2") == 0) || } else if ((strcmp(pair_style,"lj/class2") == 0) ||
(strcmp(pair_style,"lj/class2/coul/cut") == 0) || (strcmp(pair_style,"lj/class2/coul/cut") == 0) ||
(strcmp(pair_style,"lj/class2/coul/pppm") == 0) || (strcmp(pair_style,"lj/class2/coul/long/proxy") == 0) ||
(strcmp(pair_style,"lj/class2/coul/long") == 0)) { (strcmp(pair_style,"lj/class2/coul/long") == 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,
@ -3309,9 +3341,9 @@ void Data::write(FILE *fp, FILE *fp2, int write_coeffs, int write_vels)
(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/pppm") == 0) || (strcmp(pair_style,"lj/cut/coul/long/proxy") == 0) ||
(strcmp(pair_style,"lj/cut/coul/long/tip4p") == 0) || (strcmp(pair_style,"lj/cut/tip4p/long") == 0) ||
(strcmp(pair_style,"lj/coul") == 0)) { (strcmp(pair_style,"lj/long/coul/long") == 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]);