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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3014 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-08-07 14:54:39 +00:00
parent 8aa28e6677
commit d359806af0
1 changed files with 49 additions and 1 deletions
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50
tools/restart2data.cpp
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@ -93,6 +93,8 @@ class Data {
char *pair_style,*bond_style,*angle_style,*dihedral_style,*improper_style;
double *pair_born_A,*pair_born_rho,*pair_born_sigma;
double *pair_born_C,*pair_born_D;
double *pair_buck_A,*pair_buck_rho,*pair_buck_C;
double *pair_colloid_A12,*pair_colloid_sigma;
double *pair_colloid_d1,*pair_colloid_d2;
@ -1279,6 +1281,46 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if (strcmp(style,"airebo") == 0) {
} else if (strcmp(style,"born/coul/long") == 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);
if (!flag) return;
data.pair_born_A = new double[data.ntypes+1];
data.pair_born_rho = new double[data.ntypes+1];
data.pair_born_sigma = new double[data.ntypes+1];
data.pair_born_C = new double[data.ntypes+1];
data.pair_born_D = new double[data.ntypes+1];
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) {
data.pair_born_A[i] = read_double(fp);
data.pair_born_rho[i] = read_double(fp);
data.pair_born_sigma[i] = read_double(fp);
data.pair_born_C[i] = read_double(fp);
data.pair_born_D[i] = read_double(fp);
double cut_lj = read_double(fp);
} else {
double born_A = read_double(fp);
double born_rho = read_double(fp);
double born_sigma = read_double(fp);
double born_C = read_double(fp);
double born_D = read_double(fp);
double cut_lj = read_double(fp);
}
}
}
} else if ((strcmp(style,"buck") == 0) ||
(strcmp(style,"buck/coul/cut") == 0) ||
(strcmp(style,"buck/coul/long") == 0) ||
@ -2620,7 +2662,13 @@ void Data::write(FILE *fp, FILE *fp2)
(strcmp(pair_style,"hybrid/overlay") != 0))
fprintf(fp,"\nPair Coeffs\n\n");
if ((strcmp(pair_style,"buck") == 0) ||
if (strcmp(pair_style,"born/coul/long") == 0) {
for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g %g %g %g %g\n",i,
pair_born_A[i],pair_born_rho[i],pair_born_sigma[i],
pair_born_C[i],pair_born_D[i]);
} else if ((strcmp(pair_style,"buck") == 0) ||
(strcmp(pair_style,"buck/coul/cut") == 0) ||
(strcmp(pair_style,"buck/coul/long") == 0) ||
(strcmp(pair_style,"buck/long") == 0)) {