fix bug reported on lammps-users, when not using the first molecule template (0be2cd3d) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+14 −12

Original line number	Diff line number	Diff line
		@@ -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");
		}
		@@ -1398,11 +1398,12 @@ void FixGCMC::attempt_molecule_insertion()
		// FixRigidSmall::set_molecule stores rigid body attributes
		// FixShake::set_molecule stores shake info for molecule

		for (int submol = 0; submol < nmol; ++submol) {
		if (rigidflag)
		fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
		fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
		else if (shakeflag)
		fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);

		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

		for (int submol = 0; submol < nmol; ++submol) {
		if (rigidflag)
		fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
		fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
		else if (shakeflag)
		fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);

		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");

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