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fix bug reported on lammps-users, when not using the first molecule template

This commit is contained in:
Axel Kohlmeyer 2017-05-30 23:58:56 -04:00
parent 066123007c
commit 0be2cd3d43
1 changed files with 14 additions and 12 deletions
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26
src/MC/fix_gcmc.cpp
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@ -501,7 +501,7 @@ void FixGCMC::init()
if (ifix < 0) error->all(FLERR,"Fix gcmc rigid fix does not exist");
fixrigid = modify->fix[ifix];
int tmp;
if (onemols != (Molecule **) fixrigid->extract("onemol",tmp))
if (&onemols[imol] != (Molecule **) fixrigid->extract("onemol",tmp))
error->all(FLERR,
"Fix gcmc and fix rigid/small not using "
"same molecule template ID");
@ -516,7 +516,7 @@ void FixGCMC::init()
if (ifix < 0) error->all(FLERR,"Fix gcmc shake fix does not exist");
fixshake = modify->fix[ifix];
int tmp;
if (onemols != (Molecule **) fixshake->extract("onemol",tmp))
if (&onemols[imol] != (Molecule **) fixshake->extract("onemol",tmp))
error->all(FLERR,"Fix gcmc and fix shake not using "
"same molecule template ID");
}
@ -1397,12 +1397,13 @@ void FixGCMC::attempt_molecule_insertion()
// FixRigidSmall::set_molecule stores rigid body attributes
// FixShake::set_molecule stores shake info for molecule
if (rigidflag)
fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
else if (shakeflag)
fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
for (int submol = 0; submol < nmol; ++submol) {
if (rigidflag)
fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
else if (shakeflag)
fixshake->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
}
atom->natoms += natoms_per_molecule;
if (atom->natoms < 0)
error->all(FLERR,"Too many total atoms");
@ -2058,11 +2059,12 @@ void FixGCMC::attempt_molecule_insertion_full()
// FixRigidSmall::set_molecule stores rigid body attributes
// FixShake::set_molecule stores shake info for molecule
if (rigidflag)
fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
else if (shakeflag)
fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
for (int submol = 0; submol < nmol; ++submol) {
if (rigidflag)
fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
else if (shakeflag)
fixshake->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
}
atom->natoms += natoms_per_molecule;
if (atom->natoms < 0)
error->all(FLERR,"Too many total atoms");