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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
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25
src/write_data.cpp
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@ -152,11 +152,11 @@ void WriteData::write(char *file)
// sum up bond,angle counts
// may be different than atom->nbonds,nangles if broken/turned-off
if (atom->nbonds || atom->nbondtypes) {
if (atom->molecular == 1 && atom->nbonds || atom->nbondtypes) {
nbonds_local = atom->avec->pack_bond(NULL);
MPI_Allreduce(&nbonds_local,&nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->nangles || atom->nangletypes) {
if (atom->molecular == 1 && atom->nangles || atom->nangletypes) {
nangles_local = atom->avec->pack_angle(NULL);
MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
@ -181,13 +181,16 @@ void WriteData::write(char *file)
}
// per atom info
// do not write molecular topology for atom_style template
if (natoms) atoms();
if (natoms) velocities();
if (atom->nbonds && nbonds) bonds();
if (atom->nangles && nangles) angles();
if (atom->ndihedrals) dihedrals();
if (atom->nimpropers) impropers();
if (atom->molecular == 1) {
if (atom->nbonds && nbonds) bonds();
if (atom->nangles && nangles) angles();
if (atom->ndihedrals) dihedrals();
if (atom->nimpropers) impropers();
}
// extra sections managed by fixes
@ -276,21 +279,19 @@ void WriteData::force_fields()
force->pair->write_data_all(fp);
}
}
if (atom->avec->bonds_allow && force->bond && force->bond->writedata) {
if (force->bond && force->bond->writedata) {
fprintf(fp,"\nBond Coeffs\n\n");
force->bond->write_data(fp);
}
if (atom->avec->angles_allow && force->angle && force->angle->writedata) {
if (force->angle && force->angle->writedata) {
fprintf(fp,"\nAngle Coeffs\n\n");
force->angle->write_data(fp);
}
if (atom->avec->dihedrals_allow && force->dihedral &&
force->dihedral->writedata) {
if (force->dihedral && force->dihedral->writedata) {
fprintf(fp,"\nDihedral Coeffs\n\n");
force->dihedral->write_data(fp);
}
if (atom->avec->impropers_allow && force->improper &&
force->improper->writedata) {
if (force->improper && force->improper->writedata) {
fprintf(fp,"\nImproper Coeffs\n\n");
force->improper->write_data(fp);
}