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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4596 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-08-25 17:38:29 +00:00
parent fcf3068325
commit 74dc9c26f5
1 changed files with 33 additions and 9 deletions
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42
tools/restart2data.cpp
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@ -113,7 +113,7 @@ class Data {
double *pair_ljgromacs_epsilon,*pair_ljgromacs_sigma;
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_soft_A;
double *pair_yukawa_A;
double *bond_class2_r0,*bond_class2_k2,*bond_class2_k3,*bond_class2_k4;
@ -1530,6 +1530,32 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if (strcmp(style,"eam/fs") == 0) {
} else if (strcmp(style,"eam/fs/opt") == 0) {
} else if (strcmp(style,"eff/cut") == 0) {
double cut_coul = read_double(fp);
int limit_size_flag = read_int(fp);
int flexible_pressure_flag = 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 = read_double(fp);
} else {
double cut = read_double(fp);
}
}
}
} else if (strcmp(style,"gayberne") == 0) {
double gamma = read_double(fp);
@ -1939,8 +1965,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
if (!flag) return;
data.pair_soft_start = new double[data.ntypes+1];
data.pair_soft_stop = new double[data.ntypes+1];
data.pair_soft_A = new double[data.ntypes+1];
for (i = 1; i <= data.ntypes; i++)
for (j = i; j <= data.ntypes; j++) {
@ -1951,12 +1976,10 @@ void pair(FILE *fp, Data &data, char *style, int flag)
}
if (itmp) {
if (i == j) {
data.pair_soft_start[i] = read_double(fp);
data.pair_soft_stop[i] = read_double(fp);
data.pair_soft_A[i] = read_double(fp);
double cut = read_double(fp);
} else {
double soft_start = read_double(fp);
double soft_stop = read_double(fp);
double soft_A = read_double(fp);
double cut = read_double(fp);
}
}
@ -2651,6 +2674,7 @@ void Data::write(FILE *fp, FILE *fp2)
(strcmp(pair_style,"eam/alloy/opt") != 0) &&
(strcmp(pair_style,"eam/fs") != 0) &&
(strcmp(pair_style,"eam/fs/opt") != 0) &&
(strcmp(pair_style,"eff/cut") != 0) &&
(strcmp(pair_style,"gran/history") != 0) &&
(strcmp(pair_style,"gran/no_history") != 0) &&
(strcmp(pair_style,"gran/hertzian") != 0) &&
@ -2753,8 +2777,8 @@ void Data::write(FILE *fp, FILE *fp2)
} else if (strcmp(pair_style,"soft") == 0) {
for (int i = 1; i <= ntypes; i++)
fprintf(fp,"%d %g %g\n",i,
pair_soft_start[i],pair_soft_stop[i]);
fprintf(fp,"%d %g\n",i,
pair_soft_A[i]);
} else if (strcmp(pair_style,"yukawa") == 0) {
for (int i = 1; i <= ntypes; i++)