(81311f4f) · Commits · 郑智淋 / lammps

src/domain.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -203,18 +203,21 @@ void Domain::reset_box()
		else if (boundary[0][0] == 3) boxxlo = MIN(-all[0][0]-SMALL,minxlo);
		if (boundary[0][1] == 2) boxxhi = all[0][1] + SMALL;
		else if (boundary[0][1] == 3) boxxhi = MAX(all[0][1]+SMALL,minxhi);
		if (boxxlo > boxxhi) error->all("Illegal simulation box");
		}
		if (yperiodic == 0) {
		if (boundary[1][0] == 2) boxylo = -all[1][0] - SMALL;
		else if (boundary[1][0] == 3) boxylo = MIN(-all[1][0]-SMALL,minylo);
		if (boundary[1][1] == 2) boxyhi = all[1][1] + SMALL;
		else if (boundary[1][1] == 3) boxyhi = MAX(all[1][1]+SMALL,minyhi);
		if (boxylo > boxyhi) error->all("Illegal simulation box");
		}
		if (zperiodic == 0) {
		if (boundary[2][0] == 2) boxzlo = -all[2][0] - SMALL;
		else if (boundary[2][0] == 3) boxzlo = MIN(-all[2][0]-SMALL,minzlo);
		if (boundary[2][1] == 2) boxzhi = all[2][1] + SMALL;
		else if (boundary[2][1] == 3) boxzhi = MAX(all[2][1]+SMALL,minzhi);
		if (boxzlo > boxzhi) error->all("Illegal simulation box");
		}
		}

		@@ -423,7 +426,7 @@ void Domain::remap(double &x, double &y, double &z, int &image)
		z -= zprd;
		int idim = image >> 20;
		int otherdims = image ^ (idim << 20);
		idim--;
		idim++;
		idim &= 1023;
		image = otherdims \| (idim << 20);
		}