revert incorrect zeroing of non-existing inertia array elements (be440c71) · Commits · 郑智淋 / lammps

src/BODY/body_nparticle.cpp

+2 −6

Original line number	Diff line number	Diff line
		@@ -104,7 +104,7 @@ int BodyNparticle::unpack_border_body(AtomVecBody::Bonus bonus, double buf)
		void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
		int ifile, double dfile)
		{
		AtomVecBody::Bonus *bonus = &avec->bonus[ibonus];
		auto bonus = &avec->bonus[ibonus];

		// set ninteger, ndouble in bonus and allocate 2 vectors of ints, doubles

		@@ -150,9 +150,6 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
		if (inertia[0] < EPSILON*max) inertia[0] = 0.0;
		if (inertia[1] < EPSILON*max) inertia[1] = 0.0;
		if (inertia[2] < EPSILON*max) inertia[2] = 0.0;
		if (inertia[3] < EPSILON*max) inertia[3] = 0.0;
		if (inertia[4] < EPSILON*max) inertia[4] = 0.0;
		if (inertia[5] < EPSILON*max) inertia[5] = 0.0;

		// exyz_space = principal axes in space frame

		@@ -203,7 +200,7 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,

		int BodyNparticle::pack_data_body(tagint atomID, int ibonus, double *buf)
		{
		int m;
		int m = 0;
		double values[3],p[3][3],pdiag[3][3],ispace[3][3];

		AtomVecBody::Bonus *bonus = &avec->bonus[ibonus];
		@@ -218,7 +215,6 @@ int BodyNparticle::pack_data_body(tagint atomID, int ibonus, double *buf)

		// line 1: ID ninteger ndouble

		m = 0;
		buf[m++] = ubuf(atomID).d;
		buf[m++] = ubuf(1).d;
		buf[m++] = ubuf(6 + 3*nsub).d;