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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1953 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-07-16 13:47:20 +00:00
parent 2e20772aab
commit 7ce2faa4ac
1 changed files with 44 additions and 1 deletions
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45
tools/restart2data.cpp
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@ -1326,6 +1326,44 @@ void pair(FILE *fp, Data &data, char *style, int flag)
}
}
}
} else if ((strcmp(style,"coul/cut") == 0) ||
(strcmp(style,"coul/debye") == 0) ||
(strcmp(style,"coul/long") == 0)) {
if (strcmp(style,"coul/cut") == 0) {
double cut_coul = read_double(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
} else if (strcmp(style,"coul/debye") == 0) {
m = 1;
double cut_coul = read_double(fp);
double kappa = read_double(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
} else if (strcmp(style,"coul/long") == 0) {
double cut_coul = 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_coul = read_double(fp);
} else {
double cut_coul = read_double(fp);
}
}
}
} else if (strcmp(style,"dipole/cut") == 0) {
@ -1586,6 +1624,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
m = 1;
double cut_lj_global = read_double(fp);
double cut_lj_coul = read_double(fp);
double kappa = read_double(fp);
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
} else if (strcmp(style,"lj/cut/coul/long") == 0) {
@ -1920,7 +1959,8 @@ void pair(FILE *fp, Data &data, char *style, int flag)
}
}
} else if (strcmp(style,"hybrid") == 0) {
} else if ((strcmp(style,"hybrid") == 0) ||
(strcmp(style,"hybrid/overlay") == 0)) {
// for each substyle of hybrid,
// read its settings by calling pair() recursively with flag = 0
@ -2498,6 +2538,9 @@ void Data::write(FILE *fp, FILE *fp2)
if (pair_style && fp2 == NULL) {
if ((strcmp(pair_style,"none") != 0) &&
(strcmp(pair_style,"airebo") != 0) &&
(strcmp(pair_style,"coul/cut") != 0) &&
(strcmp(pair_style,"coul/debye") != 0) &&
(strcmp(pair_style,"coul/long") != 0) &&
(strcmp(pair_style,"eam") != 0) &&
(strcmp(pair_style,"eam/opt") != 0) &&
(strcmp(pair_style,"eam/alloy") != 0) &&