Merge pull request #904 from jrgissing/typing_bugfix (aa1d815f) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_bond_react.cpp

+8 −4

Original line number	Diff line number	Diff line
		@@ -410,14 +410,14 @@ it will have the name 'i_limit_tags' and will be intitialized to 0 (not in group
		void FixBondReact::post_constructor()
		{
		// let's add the limit_tags per-atom property fix
		int len = strlen("per_atom_props") + 1;
		int len = strlen("bond_react_props_internal") + 1;
		id_fix2 = new char[len];
		strcpy(id_fix2,"per_atom_props");
		strcpy(id_fix2,"bond_react_props_internal");

		int ifix = modify->find_fix(id_fix2);
		if (ifix == -1) {
		char *newarg = new char[8];
		newarg[0] = (char *) "per_atom_props";
		newarg[0] = (char *) "bond_react_props_internal";
		newarg[1] = (char *) "all"; // group ID is ignored
		newarg[2] = (char *) "property/atom";
		newarg[3] = (char *) "i_limit_tags";
		@@ -2022,6 +2022,7 @@ void FixBondReact::update_everything()
		int nn = equivalences[n][1][rxnID]-1;
		if (n!=j && bond_atom[atom->map(update_mega_glove[jj+1][i])][p] == update_mega_glove[nn+1][i] && landlocked_atoms[n][rxnID] == 1) {
		for (int m = p; m < num_bond[atom->map(update_mega_glove[jj+1][i])]-1; m++) {
		bond_type[atom->map(update_mega_glove[jj+1][i])][m] = bond_type[atom->map(update_mega_glove[jj+1][i])][m+1];
		bond_atom[atom->map(update_mega_glove[jj+1][i])][m] = bond_atom[atom->map(update_mega_glove[jj+1][i])][m+1];
		}
		num_bond[atom->map(update_mega_glove[jj+1][i])]--;
		@@ -2059,6 +2060,7 @@ void FixBondReact::update_everything()
		}
		}

		// Angles! First let's delete all angle info:
		if (force->angle && twomol->angleflag) {
		int *num_angle = atom->num_angle;
		int **angle_type = atom->angle_type;
		@@ -2069,7 +2071,6 @@ void FixBondReact::update_everything()
		for (int i = 0; i < update_num_mega; i++) {
		rxnID = update_mega_glove[0][i];
		twomol = atom->molecules[reacted_mol[rxnID]];
		// Angles! First let's delete all angle info:
		for (int j = 0; j < twomol->natoms; j++) {
		int jj = equivalences[j][1][rxnID]-1;
		if (atom->map(update_mega_glove[jj+1][i]) < nlocal && atom->map(update_mega_glove[jj+1][i]) >= 0) {
		@@ -2086,6 +2087,7 @@ void FixBondReact::update_everything()
		angle_atom2[atom->map(update_mega_glove[jj+1][i])][p] == update_mega_glove[nn+1][i] \|\|
		angle_atom3[atom->map(update_mega_glove[jj+1][i])][p] == update_mega_glove[nn+1][i])) {
		for (int m = p; m < num_angle[atom->map(update_mega_glove[jj+1][i])]-1; m++) {
		angle_type[atom->map(update_mega_glove[jj+1][i])][m] = angle_type[atom->map(update_mega_glove[jj+1][i])][m+1];
		angle_atom1[atom->map(update_mega_glove[jj+1][i])][m] = angle_atom1[atom->map(update_mega_glove[jj+1][i])][m+1];
		angle_atom2[atom->map(update_mega_glove[jj+1][i])][m] = angle_atom2[atom->map(update_mega_glove[jj+1][i])][m+1];
		angle_atom3[atom->map(update_mega_glove[jj+1][i])][m] = angle_atom3[atom->map(update_mega_glove[jj+1][i])][m+1];
		@@ -2162,6 +2164,7 @@ void FixBondReact::update_everything()
		dihedral_atom3[atom->map(update_mega_glove[jj+1][i])][p] == update_mega_glove[nn+1][i] \|\|
		dihedral_atom4[atom->map(update_mega_glove[jj+1][i])][p] == update_mega_glove[nn+1][i])) {
		for (int m = p; m < num_dihedral[atom->map(update_mega_glove[jj+1][i])]-1; m++) {
		dihedral_type[atom->map(update_mega_glove[jj+1][i])][m] = dihedral_type[atom->map(update_mega_glove[jj+1][i])][m+1];
		dihedral_atom1[atom->map(update_mega_glove[jj+1][i])][m] = dihedral_atom1[atom->map(update_mega_glove[jj+1][i])][m+1];
		dihedral_atom2[atom->map(update_mega_glove[jj+1][i])][m] = dihedral_atom2[atom->map(update_mega_glove[jj+1][i])][m+1];
		dihedral_atom3[atom->map(update_mega_glove[jj+1][i])][m] = dihedral_atom3[atom->map(update_mega_glove[jj+1][i])][m+1];
		@@ -2242,6 +2245,7 @@ void FixBondReact::update_everything()
		improper_atom3[atom->map(update_mega_glove[jj+1][i])][p] == update_mega_glove[nn+1][i] \|\|
		improper_atom4[atom->map(update_mega_glove[jj+1][i])][p] == update_mega_glove[nn+1][i])) {
		for (int m = p; m < num_improper[atom->map(update_mega_glove[jj+1][i])]-1; m++) {
		improper_type[atom->map(update_mega_glove[jj+1][i])][m] = improper_type[atom->map(update_mega_glove[jj+1][i])][m+1];
		improper_atom1[atom->map(update_mega_glove[jj+1][i])][m] = improper_atom1[atom->map(update_mega_glove[jj+1][i])][m+1];
		improper_atom2[atom->map(update_mega_glove[jj+1][i])][m] = improper_atom2[atom->map(update_mega_glove[jj+1][i])][m+1];
		improper_atom3[atom->map(update_mega_glove[jj+1][i])][m] = improper_atom3[atom->map(update_mega_glove[jj+1][i])][m+1];

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