correct image atom mistake (4cb797e6) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_bond_react.cpp

+3 −4

Original line number	Diff line number	Diff line
		@@ -1655,11 +1655,10 @@ evaluate constraints: return 0 if any aren't satisfied
		int FixBondReact::check_constraints()
		{
		tagint atom1,atom2,atom3;
		double unwrap[3],delx,dely,delz,rsq;
		double delx,dely,delz,rsq;
		double delx1,dely1,delz1,delx2,dely2,delz2;
		double rsq1,rsq2,r1,r2,c,t,prrhob;

		imageint *image = atom->image;
		double **x = atom->x;

		for (int i = 0; i < nconstraints; i++) {
		@@ -1720,9 +1719,9 @@ int FixBondReact::check_constraints()
		for (int jj = 0; jj < 4; jj++) {
		if (atom->type[atom->map(xspecial[atom1][j])] == chiral_atoms[i][jj+2][rxnID]) {
		atom2 = atom->map(xspecial[atom1][j]);
		domain->unmap(x[atom2],image[atom2],unwrap);
		atom2 = domain->closest_image(atom1,atom2);
		for (int k = 0; k < 3; k++) {
		my4coords[3*jj+k] = unwrap[k];
		my4coords[3*jj+k] = x[atom2][k];
		}
		break;
		}