This commit is contained in:
Axel Kohlmeyer
2022-04-13 12:59:54 -04:00
parent 2804de8c26
commit c9ab5ebbf5
3 changed files with 3 additions and 6 deletions

View File

@ -37,8 +37,7 @@ AtomVecBPMSphere::AtomVecBPMSphere(LAMMPS *lmp) : AtomVec(lmp)
atom->molecule_flag = 1;
atom->sphere_flag = 1;
atom->radius_flag = atom->rmass_flag = atom->omega_flag =
atom->torque_flag = atom->quat_flag = 1;
atom->radius_flag = atom->rmass_flag = atom->omega_flag = atom->torque_flag = atom->quat_flag = 1;
// strings with peratom variables to include in each AtomVec method
// strings cannot contain fields in corresponding AtomVec default strings

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@ -136,8 +136,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Invalid atom type in fix pour mol command");
if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
error->all(FLERR,"Fix pour molecule template ID must be same "
"as atom style template ID");
error->all(FLERR,"Fix pour molecule template ID must be same as atom style template ID");
onemols[i]->check_attributes(0);
// fix pour uses geoemetric center of molecule for insertion

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@ -1895,8 +1895,7 @@ void Atom::add_molecule(int narg, char **arg)
int index = 1;
while (true) {
molecules = (Molecule **)
memory->srealloc(molecules,(nmolecule+1)*sizeof(Molecule *),
"atom::molecules");
memory->srealloc(molecules,(nmolecule+1)*sizeof(Molecule *), "atom::molecules");
molecules[nmolecule] = new Molecule(lmp,narg,arg,index);
molecules[nmolecule]->nset = 0;
molecules[nmolecule-ifile+1]->nset++;