angle constraint bugfix (36e10251) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_bond_react.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -1675,6 +1675,7 @@ int FixBondReact::check_constraints()
		delx1 = x[atom1][0] - x[atom2][0];
		dely1 = x[atom1][1] - x[atom2][1];
		delz1 = x[atom1][2] - x[atom2][2];
		domain->minimum_image(delx1,dely1,delz1); // ghost location fix
		rsq1 = delx1delx1 + dely1dely1 + delz1*delz1;
		r1 = sqrt(rsq1);

		@@ -1682,6 +1683,7 @@ int FixBondReact::check_constraints()
		delx2 = x[atom3][0] - x[atom2][0];
		dely2 = x[atom3][1] - x[atom2][1];
		delz2 = x[atom3][2] - x[atom2][2];
		domain->minimum_image(delx2,dely2,delz2); // ghost location fix
		rsq2 = delx2delx2 + dely2dely2 + delz2*delz2;
		r2 = sqrt(rsq2);