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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7179 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-10-24 17:46:58 +00:00
parent 326c40feaa
commit 5a03365db1
1 changed files with 68 additions and 3 deletions
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71
tools/restart2data.cpp
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@ -1380,6 +1380,36 @@ void pair(FILE *fp, Data &data, char *style, int flag)
}
}
} else if (strcmp(style,"brownian") == 0) {
double mu = read_double(fp);
int flag1 = read_int(fp);
double cut_inner_global = read_double(fp);
double cut_global = read_double(fp);
double t_target = read_double(fp);
int seed = read_int(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
if (!flag) return;
for (i = 1; i <= data.ntypes; i++)
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) {
double cut_inner = read_double(fp);
double cut = read_double(fp);
} else {
double cut_inner = read_double(fp);
double cut = read_double(fp);
}
}
}
} else if ((strcmp(style,"buck") == 0) ||
(strcmp(style,"buck/coul/cut") == 0) ||
(strcmp(style,"buck/coul/long") == 0) ||
@ -2024,6 +2054,35 @@ void pair(FILE *fp, Data &data, char *style, int flag)
}
}
} else if ((strcmp(style,"lubricate2") == 0) ||
(strcmp(style,"lubricateU") == 0)) {
double mu = read_double(fp);
int flag = read_int(fp);
double cut_inner_global = read_double(fp);
double cut_global = read_double(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
if (!flag) return;
for (i = 1; i <= data.ntypes; i++)
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) {
double cut_inner = read_double(fp);
double cut = read_double(fp);
} else {
double cut_inner = read_double(fp);
double cut = read_double(fp);
}
}
}
} else if (strcmp(style,"meam") == 0) {
} else if (strcmp(style,"morse") == 0) {
@ -2100,8 +2159,9 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if (strcmp(style,"tersoff") == 0) {
} else if (strcmp(style,"tersoff/zbl") == 0) {
} else if (strcmp(style,"yukawa") == 0) {
} else if ((strcmp(style,"yukawa") == 0) ||
(strcmp(style,"yukawa/colloid") == 0)) {
double kappa = read_double(fp);
double cut_global = read_double(fp);
int offset_flag = read_int(fp);
@ -2132,6 +2192,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if ((strcmp(style,"cg/cmm") == 0) ||
(strcmp(style,"cg/cmm/coul/cut") == 0) ||
(strcmp(style,"cg/cmm/coul/long") == 0)) {
m = 0;
data.cut_lj_global = read_double(fp);
data.cut_coul_global = read_double(fp);
@ -2846,6 +2907,7 @@ void Data::write(FILE *fp, FILE *fp2)
if ((strcmp(pair_style,"none") != 0) &&
(strcmp(pair_style,"adp") != 0) &&
(strcmp(pair_style,"airebo") != 0) &&
(strcmp(pair_style,"brownian") != 0) &&
(strcmp(pair_style,"coul/cut") != 0) &&
(strcmp(pair_style,"coul/debye") != 0) &&
(strcmp(pair_style,"coul/long") != 0) &&
@ -2857,6 +2919,8 @@ void Data::write(FILE *fp, FILE *fp2)
(strcmp(pair_style,"gran/history") != 0) &&
(strcmp(pair_style,"gran/no_history") != 0) &&
(strcmp(pair_style,"gran/hertzian") != 0) &&
(strcmp(pair_style,"lubricate2") != 0) &&
(strcmp(pair_style,"lubricateU") != 0) &&
(strcmp(pair_style,"meam") != 0) &&
(strcmp(pair_style,"reax") != 0) &&
(strcmp(pair_style,"reax/c") != 0) &&
@ -2963,7 +3027,8 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp,"%d %g\n",i,
pair_soft_A[i]);
} else if (strcmp(pair_style,"yukawa") == 0) {
} else if ((strcmp(pair_style,"yukawa") == 0) ||
(strcmp(pair_style,"yukawa/colloid") == 0)) {
for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g\n",i,
pair_yukawa_A[i]);