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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7644 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-02-01 16:07:44 +00:00
parent 7e11d0e7ba
commit 2c42373bc8
28 changed files with 300 additions and 206 deletions
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33
tools/restart2data.cpp
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@ -475,7 +475,7 @@ int main (int narg, char **arg)
void header(FILE *fp, Data &data)
{
const char *version = "5 Jan 2012";
const char *version = "31 Jan 2012";
data.triclinic = 0;
@ -1506,6 +1506,8 @@ void pair(FILE *fp, Data &data, char *style, int flag)
}
}
} else if (strcmp(style,"comb") == 0) {
} else if (strcmp(style,"coul/diel") == 0) {
m = 1;
double cut_coul = read_double(fp);
@ -2534,6 +2536,16 @@ void angle(FILE *fp, Data &data)
} else if ((strcmp(data.angle_style,"cg/cmm") == 0) ||
(strcmp(data.angle_style,"sdk") == 0)) {
data.angle_harmonic_k = new double[data.nangletypes+1];
data.angle_harmonic_theta0 = new double[data.nangletypes+1];
data.angle_cg_cmm_epsilon = new double[data.nangletypes+1];
fread(&data.angle_harmonic_k[1],sizeof(double),data.nangletypes,fp);
fread(&data.angle_harmonic_theta0[1],sizeof(double),data.nangletypes,fp);
fread(&data.angle_cg_cmm_epsilon[1],sizeof(double),data.nangletypes,fp);
} else if (strcmp(data.angle_style,"cg/cmm/old") == 0) {
data.angle_harmonic_k = new double[data.nangletypes+1];
data.angle_harmonic_theta0 = new double[data.nangletypes+1];
data.angle_cg_cmm_epsilon = new double[data.nangletypes+1];
@ -3046,6 +3058,7 @@ void Data::write(FILE *fp, FILE *fp2)
(strcmp(pair_style,"adp") != 0) &&
(strcmp(pair_style,"airebo") != 0) &&
(strcmp(pair_style,"brownian") != 0) &&
(strcmp(pair_style,"comb") != 0) &&
(strcmp(pair_style,"coul/cut") != 0) &&
(strcmp(pair_style,"coul/debye") != 0) &&
(strcmp(pair_style,"coul/diel") != 0) &&
@ -3181,7 +3194,7 @@ void Data::write(FILE *fp, FILE *fp2)
(strcmp(pair_style,"cg/cmm/coul/long") == 0) ||
(strcmp(pair_style,"lj/sdk") == 0) ||
(strcmp(pair_style,"lj/sdk/coul/long") == 0)) {
printf("ERROR: Cannot write pair_style %s to data file\n",
printf("ERROR: Cannot write pair_style %s to data file alone. please provide an input file, too.\n",
pair_style);
exit(1);
}
@ -3351,7 +3364,13 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp,"%d %g %g\n",i,
angle_harmonic_k[i],angle_harmonic_theta0[i]/PI*180.0);
} else if (strcmp(angle_style,"cg/cmm") == 0) {
} else if ((strcmp(angle_style,"cg/cmm") == 0) ||
(strcmp(angle_style,"sdk") == 0)) {
for (int i = 1; i <= nangletypes; i++)
fprintf(fp,"%d %g %g %g\n",i,angle_harmonic_k[i],
angle_harmonic_theta0[i]/PI*180.0,angle_cg_cmm_epsilon[i]);
} else if (strcmp(angle_style,"cg/cmm/old") == 0) {
for (int i = 1; i <= nangletypes; i++)
fprintf(fp,"%d %g %g %s %g %g\n",i,
angle_harmonic_k[i],angle_harmonic_theta0[i]/PI*180.0,
@ -3376,7 +3395,13 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp2,"angle_coeffs %d %g %g\n",i,
angle_harmonic_k[i],angle_harmonic_theta0[i]/PI*180.0);
} else if (strcmp(angle_style,"cg/cmm") == 0) {
} else if ((strcmp(angle_style,"cg/cmm") == 0) ||
(strcmp(angle_style,"sdk") == 0)) {
for (int i = 1; i <= nangletypes; i++)
fprintf(fp2,"angle_coeffs %d %g %g %g\n",i,angle_harmonic_k[i],
angle_harmonic_theta0[i]/PI*180.0,angle_cg_cmm_epsilon[i]);
} else if (strcmp(angle_style,"cg/cmm/old") == 0) {
for (int i = 1; i <= nangletypes; i++)
fprintf(fp2,"angle_coeffs %d %g %g %s %g %g\n",i,
angle_harmonic_k[i],angle_harmonic_theta0[i]/PI*180.0,