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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@643 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-22 17:00:20 +00:00
parent cea0208207
commit f93cd8f7ad
5 changed files with 53 additions and 32 deletions
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35
tools/restart2data.cpp
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@ -1886,6 +1886,12 @@ void angle(FILE *fp, Data &data)
fread(&data.angle_harmonic_k[1],sizeof(double),data.nangletypes,fp);
fread(&data.angle_harmonic_theta0[1],sizeof(double),data.nangletypes,fp);
} else if (strcmp(data.angle_style,"hybrid") == 0) {
int nstyles = read_int(fp);
for (int i = 0; i < nstyles; i++)
char *substyle = read_char(fp);
} else {
printf("ERROR: Unknown angle style %s\n",data.angle_style);
exit(1);
@ -2065,6 +2071,12 @@ void dihedral(FILE *fp, Data &data)
fread(&data.dihedral_opls_k3[1],sizeof(double),data.ndihedraltypes,fp);
fread(&data.dihedral_opls_k4[1],sizeof(double),data.ndihedraltypes,fp);
} else if (strcmp(data.dihedral_style,"hybrid") == 0) {
int nstyles = read_int(fp);
for (int i = 0; i < nstyles; i++)
char *substyle = read_char(fp);
} else {
printf("ERROR: Unknown dihedral style %s\n",data.dihedral_style);
exit(1);
@ -2128,6 +2140,12 @@ void improper(FILE *fp, Data &data)
fread(&data.improper_harmonic_chi[1],sizeof(double),
data.nimpropertypes,fp);
} else if (strcmp(data.improper_style,"hybrid") == 0) {
int nstyles = read_int(fp);
for (int i = 0; i < nstyles; i++)
char *substyle = read_char(fp);
} else {
printf("ERROR: Unknown improper style %s\n",data.improper_style);
exit(1);
@ -2361,10 +2379,11 @@ void Data::write(FILE *fp)
if (angle_style) {
double PI = 3.1415926; // convert back to degrees
if (strcmp(angle_style,"none") != 0)
if ((strcmp(angle_style,"none") != 0) &&
(strcmp(angle_style,"hybrid") != 0))
fprintf(fp,"\nAngle Coeffs\n\n");
if (strcmp(angle_style,"charmm") == 0) {
else if (strcmp(angle_style,"charmm") == 0) {
for (int i = 1; i <= nangletypes; i++)
fprintf(fp,"%d %g %g %g %g\n",i,
angle_charmm_k[i],angle_charmm_theta0[i]/PI*180.0,
@ -2403,10 +2422,11 @@ void Data::write(FILE *fp)
if (dihedral_style) {
double PI = 3.1415926; // convert back to degrees
if (strcmp(dihedral_style,"none") != 0)
if ((strcmp(dihedral_style,"none") != 0) &&
(strcmp(dihedral_style,"hybrid") != 0))
fprintf(fp,"\nDihedral Coeffs\n\n");
if (strcmp(dihedral_style,"charmm") == 0) {
else if (strcmp(dihedral_style,"charmm") == 0) {
for (int i = 1; i <= ndihedraltypes; i++)
fprintf(fp,"%d %g %d %d %g\n",i,
dihedral_charmm_k[i],dihedral_charmm_multiplicity[i],
@ -2485,10 +2505,11 @@ void Data::write(FILE *fp)
if (improper_style) {
double PI = 3.1415926; // convert back to degrees
if (strcmp(improper_style,"none") != 0)
if ((strcmp(improper_style,"none") != 0) &&
(strcmp(improper_style,"hybrid") != 0))
fprintf(fp,"\nImproper Coeffs\n\n");
if (strcmp(improper_style,"class2") == 0) {
else if (strcmp(improper_style,"class2") == 0) {
for (int i = 1; i <= nimpropertypes; i++)
fprintf(fp,"%d %g %g\n",i,
improper_class2_k0[i],improper_class2_chi0[i]/PI*180.0);