(f5ee92ca) · Commits · 郑智淋 / lammps

src/fix_rigid.cpp

+22 −5

Original line number	Diff line number	Diff line
		@@ -539,14 +539,31 @@ void FixRigid::init()
		MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);

		for (ibody = 0; ibody < nbody; ibody++) {
		if (fabs(all[ibody][0]-inertia[ibody][0]) > TOLERANCE \|\|
		fabs(all[ibody][1]-inertia[ibody][1]) > TOLERANCE \|\|
		fabs(all[ibody][2]-inertia[ibody][2]) > TOLERANCE)
		error->all("Bad principal moments");
		if (inertia[ibody][0] == 0.0) {
		if (fabs(all[ibody][0]) > TOLERANCE)
		error->all("Fix rigid: Bad principal moments");
		} else {
		if (fabs((all[ibody][0]-inertia[ibody][0])/inertia[ibody][0]) >
		TOLERANCE) error->all("Fix rigid: Bad principal moments");
		}
		if (inertia[ibody][1] == 0.0) {
		if (fabs(all[ibody][1]) > TOLERANCE)
		error->all("Fix rigid: Bad principal moments");
		} else {
		if (fabs((all[ibody][1]-inertia[ibody][1])/inertia[ibody][1]) >
		TOLERANCE) error->all("Fix rigid: Bad principal moments");
		}
		if (inertia[ibody][2] == 0.0) {
		if (fabs(all[ibody][2]) > TOLERANCE)
		error->all("Fix rigid: Bad principal moments");
		} else {
		if (fabs((all[ibody][2]-inertia[ibody][2])/inertia[ibody][2]) >
		TOLERANCE) error->all("Fix rigid: Bad principal moments");
		}
		if (fabs(all[ibody][3]) > TOLERANCE \|\|
		fabs(all[ibody][4]) > TOLERANCE \|\|
		fabs(all[ibody][5]) > TOLERANCE)
		error->all("Bad principal moments");
		error->all("Fix rigid: Bad principal moments");
		}
		}