correctly update dihedral constraint (faec8ac2) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -1859,15 +1859,15 @@ int FixBondReact::check_constraints()
		phi = atan2(s,c);

		ANDgate = 0;
		if (constraints[i][6] < constraints[i][7]) {
		if (phi > constraints[i][6] && phi < constraints[i][7]) ANDgate = 1;
		if (constraints[i][10] < constraints[i][11]) {
		if (phi > constraints[i][10] && phi < constraints[i][11]) ANDgate = 1;
		} else {
		if (phi > constraints[i][6] \|\| phi < constraints[i][7]) ANDgate = 1;
		if (phi > constraints[i][10] \|\| phi < constraints[i][11]) ANDgate = 1;
		}
		if (constraints[i][8] < constraints[i][9]) {
		if (phi > constraints[i][8] && phi < constraints[i][9]) ANDgate = 1;
		if (constraints[i][12] < constraints[i][13]) {
		if (phi > constraints[i][12] && phi < constraints[i][13]) ANDgate = 1;
		} else {
		if (phi > constraints[i][8] \|\| phi < constraints[i][9]) ANDgate = 1;
		if (phi > constraints[i][12] \|\| phi < constraints[i][13]) ANDgate = 1;
		}
		if (ANDgate != 1) return 0;
		} else if (constraints[i][1] == ARRHENIUS) {