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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@372 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 00:59:28 +00:00
parent 9e1f8bcd6a
commit 1c94474954
1 changed files with 16 additions and 2 deletions
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18
tools/restart2data.cpp
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@ -56,7 +56,8 @@ class Data {
int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
int mass_require,dipole_require;
double xlo,xhi,ylo,yhi,zlo,zhi;
int triclinic;
double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz;
double special_lj[4],special_coul[4];
// force fields
@ -281,6 +282,8 @@ void header(FILE *fp, Data &data)
{
char *version = "12 Feb 2007";
data.triclinic = 0;
int flag;
flag = read_int(fp);
@ -360,7 +363,16 @@ void header(FILE *fp, Data &data)
else if (flag == 43) data.special_coul[1] = read_double(fp);
else if (flag == 44) data.special_coul[2] = read_double(fp);
else if (flag == 45) data.special_coul[3] = read_double(fp);
else {
else if (flag == 46) {
data.triclinic = 1;
data.xy = read_double(fp);
} else if (flag == 47) {
data.triclinic = 1;
data.xz = read_double(fp);
} else if (flag == 48) {
data.triclinic = 1;
data.yz = read_double(fp);
} else {
printf("ERROR: Invalid flag in header of restart file %d\n",flag);
exit(1);
}
@ -1578,6 +1590,7 @@ void Data::stats()
printf(" Xlo/xhi = %g %g\n",xlo,xhi);
printf(" Ylo/yhi = %g %g\n",ylo,yhi);
printf(" Zlo/zhi = %g %g\n",zlo,zhi);
if (triclinic) printf(" Xy/xz/yz = %g %g %g\n",xy,xz,yz);
printf(" Periodicity = %d %d %d\n",xperiodic,yperiodic,zperiodic);
printf(" Boundary = %d %d, %d %d, %d %d\n",boundary[0][0],boundary[0][1],
boundary[1][0],boundary[1][1],boundary[2][0],boundary[2][1]);
@ -1613,6 +1626,7 @@ void Data::write(FILE *fp)
fprintf(fp,"%g %g xlo xhi\n",xlo,xhi);
fprintf(fp,"%g %g ylo yhi\n",ylo,yhi);
fprintf(fp,"%g %g zlo zhi\n",zlo,zhi);
if (triclinic) fprintf(fp,"%g %g %g xy,xz,yz\n",xy,xz,yz);
if (mass_require) {
fprintf(fp,"\nMasses\n\n");