(d2b514f3) · Commits · 郑智淋 / lammps

src/atom.cpp

+30 −24

Original line number	Diff line number	Diff line
		@@ -1352,21 +1352,25 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
		// add bond topology info
		// for molecular atom styles, but not atom style template

		if (avec->bonds_allow) num_bond[ilocal] = onemol->num_bond[iatom];
		if (avec->bonds_allow) {
		num_bond[ilocal] = onemol->num_bond[iatom];
		for (int i = 0; i < num_bond[ilocal]; i++) {
		bond_type[ilocal][i] = onemol->bond_type[iatom][i];
		bond_atom[ilocal][i] = onemol->bond_atom[iatom][i] + offset;
		}
		}

		if (avec->angles_allow) num_angle[ilocal] = onemol->num_angle[iatom];
		if (avec->angles_allow) {
		num_angle[ilocal] = onemol->num_angle[iatom];
		for (int i = 0; i < num_angle[ilocal]; i++) {
		angle_type[ilocal][i] = onemol->angle_type[iatom][i];
		angle_atom1[ilocal][i] = onemol->angle_atom1[iatom][i] + offset;
		angle_atom2[ilocal][i] = onemol->angle_atom2[iatom][i] + offset;
		angle_atom3[ilocal][i] = onemol->angle_atom3[iatom][i] + offset;
		}
		}

		if (avec->dihedrals_allow)
		if (avec->dihedrals_allow) {
		num_dihedral[ilocal] = onemol->num_dihedral[iatom];
		for (int i = 0; i < num_dihedral[ilocal]; i++) {
		dihedral_type[ilocal][i] = onemol->dihedral_type[iatom][i];
		@@ -1375,8 +1379,9 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
		dihedral_atom3[ilocal][i] = onemol->dihedral_atom3[iatom][i] + offset;
		dihedral_atom4[ilocal][i] = onemol->dihedral_atom4[iatom][i] + offset;
		}
		}

		if (avec->impropers_allow)
		if (avec->impropers_allow) {
		num_improper[ilocal] = onemol->num_improper[iatom];
		for (int i = 0; i < num_improper[ilocal]; i++) {
		improper_type[ilocal][i] = onemol->improper_type[iatom][i];
		@@ -1385,6 +1390,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
		improper_atom3[ilocal][i] = onemol->improper_atom3[iatom][i] + offset;
		improper_atom4[ilocal][i] = onemol->improper_atom4[iatom][i] + offset;
		}
		}

		if (onemol->specialflag) {
		nspecial[ilocal][0] = onemol->nspecial[iatom][0];

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