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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1175 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-16 15:59:38 +00:00
parent f96dda1e93
commit cf13269778
1 changed files with 40 additions and 0 deletions
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40
tools/restart2data.cpp
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@ -92,6 +92,7 @@ class Data {
double *pair_gb_epsa,*pair_gb_epsb,*pair_gb_epsc;
double *pair_lj_epsilon,*pair_lj_sigma;
double *pair_ljexpand_epsilon,*pair_ljexpand_sigma,*pair_ljexpand_shift;
double *pair_ljsmooth_epsilon,*pair_ljsmooth_sigma;
double *pair_morse_d0,*pair_morse_alpha,*pair_morse_r0;
double *pair_soft_start,*pair_soft_stop;
double *pair_yukawa_A;
@ -1614,6 +1615,40 @@ void pair(FILE *fp, Data &data, char *style, int flag)
}
}
} else if (strcmp(style,"lj/smooth") == 0) {
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;
data.pair_ljsmooth_epsilon = new double[data.ntypes+1];
data.pair_ljsmooth_sigma = 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_ljsmooth_epsilon[i] = read_double(fp);
data.pair_ljsmooth_sigma[i] = read_double(fp);
double cut_inner = read_double(fp);
double cut = read_double(fp);
} else {
double ljsmooth_epsilon = read_double(fp);
double ljsmooth_sigma = read_double(fp);
double cut_inner = read_double(fp);
double cut = read_double(fp);
}
}
}
} else if ((strcmp(style,"morse") == 0) ||
(strcmp(style,"morse/opt") == 0)) {
@ -2315,6 +2350,11 @@ void Data::write(FILE *fp)
fprintf(fp,"%d %g %g %g\n",i,
pair_ljexpand_epsilon[i],pair_ljexpand_sigma[i],
pair_ljexpand_shift[i]);
} else if (strcmp(pair_style,"lj/smooth") == 0) {
for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g %g\n",i,
pair_ljsmooth_epsilon[i],pair_ljsmooth_sigma[i]);
} else if ((strcmp(pair_style,"morse") == 0) ||
(strcmp(pair_style,"morse/opt") == 0)) {