(30f801f5) · Commits · 郑智淋 / lammps

src/ASPHERE/fix_npt_asphere.cpp

+2 −16

Original line number	Diff line number	Diff line
		@@ -44,14 +44,6 @@ FixNPTAsphere::FixNPTAsphere(LAMMPS lmp, int narg, char *arg) :
		"quat, angmom, torque, shape");
		}

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

		void FixNPTAsphere::init()
		{
		FixNPT::init();
		dtq = 0.5 * update->dt;
		}

		/* ----------------------------------------------------------------------
		1st half of Verlet update
		------------------------------------------------------------------------- */
		@@ -61,6 +53,8 @@ void FixNPTAsphere::initial_integrate(int vflag)
		int i;
		double dtfm;

		dtq = 0.5 * dtv;

		double delta = update->ntimestep - update->beginstep;
		delta /= update->endstep - update->beginstep;

		@@ -249,14 +243,6 @@ void FixNPTAsphere::final_integrate()
		}
		}

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

		void FixNPTAsphere::reset_dt()
		{
		FixNPT::reset_dt();
		dtq = 0.5 * update->dt;
		}

		/* ----------------------------------------------------------------------
		Richardson iteration to update quaternion accurately
		------------------------------------------------------------------------- */

+0 −2

Original line number	Diff line number	Diff line
		@@ -21,10 +21,8 @@ namespace LAMMPS_NS {
		class FixNPTAsphere : public FixNPT {
		public:
		FixNPTAsphere(class LAMMPS , int, char *);
		void init();
		void initial_integrate(int);
		void final_integrate();
		void reset_dt();

		private:
		double dtq;

+2 −0

Original line number	Diff line number	Diff line
		@@ -66,6 +66,8 @@ void FixNVEAsphere::initial_integrate(int vflag)
		{
		double dtfm;

		dtq = 0.5 * dtv;

		double **x = atom->x;
		double **v = atom->v;
		double **f = atom->f;

+1 −0

Original line number	Diff line number	Diff line
		@@ -27,6 +27,7 @@ class FixNVEAsphere : public FixNVE {
		void final_integrate();

		private:
		double dtq;
		double **inertia;

		void richardson(double , double , double *);

+2 −16

Original line number	Diff line number	Diff line
		@@ -47,18 +47,12 @@ FixNVTAsphere::FixNVTAsphere(LAMMPS lmp, int narg, char *arg) :

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

		void FixNVTAsphere::init()
		{
		FixNVT::init();
		dtq = 0.5 * update->dt;
		}

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

		void FixNVTAsphere::initial_integrate(int vflag)
		{
		double dtfm;

		dtq = 0.5 * dtv;

		double delta = update->ntimestep - update->beginstep;
		delta /= update->endstep - update->beginstep;
		t_target = t_start + delta * (t_stop-t_start);
		@@ -197,14 +191,6 @@ void FixNVTAsphere::final_integrate()
		eta_dot *= drag_factor;
		}

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

		void FixNVTAsphere::reset_dt()
		{
		FixNVT::reset_dt();
		dtq = 0.5 * update->dt;
		}

		/* ----------------------------------------------------------------------
		Richardson iteration to update quaternion accurately
		------------------------------------------------------------------------- */