(512e8167) · Commits · 郑智淋 / lammps

src/ASPHERE/pair_gayberne.cpp

+0 −2

Original line number	Diff line number	Diff line
		@@ -698,8 +698,6 @@ double PairGayBerne::gayberne_lj(const int i,const int j,double a1[3][3],
		double temp1,temp2,temp3;

		int *type = atom->type;
		int newton_pair = force->newton_pair;
		int nlocal = atom->nlocal;

		double r12hat[3];
		MathExtra::normalize3(r12,r12hat);

+0 −2

Original line number	Diff line number	Diff line
		@@ -666,8 +666,6 @@ void PairLJCutCoulLong::coeff(int narg, char **arg)

		void PairLJCutCoulLong::init_style()
		{
		int i,j;

		if (!atom->q_flag)
		error->all("Pair style lj/cut/coul/long requires atom attribute q");

+0 −2

Original line number	Diff line number	Diff line
		@@ -389,8 +389,6 @@ void PairLJCutCoulLongTIP4P::settings(int narg, char **arg)

		void PairLJCutCoulLongTIP4P::init_style()
		{
		int i,j;

		if (atom->tag_enable == 0)
		error->all("Pair style lj/cut/coul/long/tip4p requires atom IDs");
		if (!force->newton_pair)

+1 −1

Original line number	Diff line number	Diff line
		@@ -14,7 +14,7 @@ OBJ = $(SRC:.cpp=.o)
		# Package variables

		PACKAGE = asphere class2 colloid dipole dpd granular \
		kspace manybody meam molecule opt poems xtc
		kspace manybody meam molecule opt poems xtc sd

		PACKUSER = user-ackland user-cg-cmm user-ewaldn user-smd

+12 −12

Original line number	Diff line number	Diff line
		@@ -217,12 +217,12 @@ void ComputeTempSphere::compute_vector()
		t[5] += massone * v[i][1]*v[i][2];

		inertiaone = inertia[type[i]];
		t[0] += massone * omega[i][0]*omega[i][0];
		t[1] += massone * omega[i][1]*omega[i][1];
		t[2] += massone * omega[i][2]*omega[i][2];
		t[3] += massone * omega[i][0]*omega[i][1];
		t[4] += massone * omega[i][0]*omega[i][2];
		t[5] += massone * omega[i][1]*omega[i][2];
		t[0] += inertiaone * omega[i][0]*omega[i][0];
		t[1] += inertiaone * omega[i][1]*omega[i][1];
		t[2] += inertiaone * omega[i][2]*omega[i][2];
		t[3] += inertiaone * omega[i][0]*omega[i][1];
		t[4] += inertiaone * omega[i][0]*omega[i][2];
		t[5] += inertiaone * omega[i][1]*omega[i][2];
		}
		} else {
		for (i = 0; i < nlocal; i++)
		@@ -236,12 +236,12 @@ void ComputeTempSphere::compute_vector()
		t[5] += massone * v[i][1]*v[i][2];

		inertiaone = INERTIAradius[i]radius[i]*rmass[i];
		t[0] += massone * omega[i][0]*omega[i][0];
		t[1] += massone * omega[i][1]*omega[i][1];
		t[2] += massone * omega[i][2]*omega[i][2];
		t[3] += massone * omega[i][0]*omega[i][1];
		t[4] += massone * omega[i][0]*omega[i][2];
		t[5] += massone * omega[i][1]*omega[i][2];
		t[0] += inertiaone * omega[i][0]*omega[i][0];
		t[1] += inertiaone * omega[i][1]*omega[i][1];
		t[2] += inertiaone * omega[i][2]*omega[i][2];
		t[3] += inertiaone * omega[i][0]*omega[i][1];
		t[4] += inertiaone * omega[i][0]*omega[i][2];
		t[5] += inertiaone * omega[i][1]*omega[i][2];
		}
		}