fix triclinic rounding bug for lib interface as well (8cd70f7d) · Commits · 郑智淋 / lammps

src/domain.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -1623,8 +1623,14 @@ int Domain::ownatom(int /id/, double x, imageint image, int shrinkexceed)
		if (image) remap(x,*image);
		else remap(x);

		// if triclinic, convert to lamda coords (0-1)
		// for periodic dims, resulting coord must satisfy 0.0 <= coord < 1.0

		if (triclinic) {
		x2lamda(x,lamda);
		if (xperiodic && (lamda[0] < 0.0 \|\| lamda[0] >= 1.0)) lamda[0] = 0.0;
		if (yperiodic && (lamda[1] < 0.0 \|\| lamda[1] >= 1.0)) lamda[1] = 0.0;
		if (zperiodic && (lamda[2] < 0.0 \|\| lamda[2] >= 1.0)) lamda[2] = 0.0;
		coord = lamda;
		} else coord = x;