(fab023a2) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+13 −7

Original line number	Diff line number	Diff line
		@@ -78,7 +78,8 @@ void ComputeTempAsphere::init()
		void ComputeTempAsphere::recount()
		{
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		int dimension = domain->dimension;
		dof = dimension * natoms;
		dof -= extra_dof + fix_dof;

		// add rotational degrees of freedom
		@@ -94,6 +95,10 @@ void ComputeTempAsphere::recount()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		itype = type[i];
		if (dimension == 2) {
		if (shape[itype][0] == shape[itype][1]) continue;
		else rot_dof += 1;
		} else {
		if (shape[itype][0] == shape[itype][1] &&
		shape[itype][1] == shape[itype][2]) continue;
		else if (shape[itype][0] == shape[itype][1] \|\|
		@@ -101,6 +106,7 @@ void ComputeTempAsphere::recount()
		shape[itype][0] == shape[itype][2]) rot_dof += 2;
		else rot_dof += 3;
		}
		}

		int rot_total;
		MPI_Allreduce(&rot_dof,&rot_total,1,MPI_INT,MPI_SUM,world);