(b2e9f7dc) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+9 −1

Original line number	Diff line number	Diff line
		@@ -29,6 +29,9 @@

		using namespace LAMMPS_NS;

		#define INVOKED_SCALAR 1
		#define INVOKED_VECTOR 2

		/* ---------------------------------------------------------------------- */

		ComputeTempAsphere::ComputeTempAsphere(LAMMPS lmp, int narg, char *arg) :
		@@ -41,7 +44,8 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS lmp, int narg, char *arg) :

		scalar_flag = vector_flag = 1;
		size_vector = 6;
		extensive = 0;
		extscalar = 0;
		extvector = 1;
		tempflag = 1;

		vector = new double[6];
		@@ -110,6 +114,8 @@ void ComputeTempAsphere::recount()

		double ComputeTempAsphere::compute_scalar()
		{
		invoked \|= INVOKED_SCALAR;

		double **v = atom->v;
		double **quat = atom->quat;
		double **angmom = atom->angmom;
		@@ -163,6 +169,8 @@ void ComputeTempAsphere::compute_vector()
		{
		int i;

		invoked \|= INVOKED_VECTOR;

		double **v = atom->v;
		double **quat = atom->quat;
		double **angmom = atom->angmom;

+1 −3

Original line number	Diff line number	Diff line
		@@ -172,18 +172,16 @@ void FixNPTASphere::final_integrate()

		t_current = temperature->compute_scalar();
		if (press_couple == 0) {
		if (ptemperature) double ptmp = ptemperature->compute_scalar();
		double tmp = pressure->compute_scalar();
		} else {
		temperature->compute_vector();
		if (ptemperature) ptemperature->compute_vector();
		pressure->compute_vector();
		}
		couple();

		// trigger virial computation on next timestep

		pressure->add_step(update->ntimestep+1);
		pressure->addstep(update->ntimestep+1);

		// update eta_dot

+2 −2

Original line number	Diff line number	Diff line
		@@ -198,12 +198,12 @@ void BondClass2::read_restart(FILE *fp)

		/* ---------------------------------------------------------------------- */

		void BondClass2::single(int type, double rsq, int i, int j, double &eng)
		double BondClass2::single(int type, double rsq, int i, int j)
		{
		double r = sqrt(rsq);
		double dr = r - r0[type];
		double dr2 = dr*dr;
		double dr3 = dr2*dr;
		double dr4 = dr3*dr;
		eng = k2[type]dr2 + k3[type]dr3 + k4[type]*dr4;
		return (k2[type]dr2 + k3[type]dr3 + k4[type]*dr4);
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -28,7 +28,7 @@ class BondClass2 : public Bond {
		double equilibrium_distance(int);
		void write_restart(FILE *);
		void read_restart(FILE *);
		void single(int, double, int, int, double &);
		double single(int, double, int, int);

		private:
		double r0,k2,k3,k4;

+7 −10

Original line number	Diff line number	Diff line
		@@ -354,9 +354,9 @@ void PairLJClass2::read_restart_settings(FILE *fp)

		/* ---------------------------------------------------------------------- */

		void PairLJClass2::single(int i, int j, int itype, int jtype, double rsq,
		double factor_coul, double factor_lj, int eflag,
		One &one)
		double PairLJClass2::single(int i, int j, int itype, int jtype, double rsq,
		double factor_coul, double factor_lj,
		double &fforce)
		{
		double r2inv,rinv,r3inv,r6inv,forcelj,philj;

		@@ -365,12 +365,9 @@ void PairLJClass2::single(int i, int j, int itype, int jtype, double rsq,
		r3inv = r2inv*rinv;
		r6inv = r3inv*r3inv;
		forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
		one.fforce = factor_ljforceljr2inv;
		fforce = factor_ljforceljr2inv;

		if (eflag) {
		philj = r6inv(lj3[itype][jtype]r3inv-lj4[itype][jtype]) -
		offset[itype][jtype];
		one.eng_vdwl = factor_lj*philj;
		one.eng_coul = 0.0;
		}
		return factor_lj*philj;
		}