add support for single() and r-RESPA to pair style zero (b9727e0d) · Commits · 郑智淋 / lammps

src/pair_zero.cpp

+18 −1

Changes for src/pair_zero.cpp: 18 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -31,6 +31,8 @@ using namespace LAMMPS_NS;
		PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) {
		coeffflag=1;
		writedata=1;
		single_enable=1;
		respa_enable=1;
		}

		/* ---------------------------------------------------------------------- */
		@@ -49,10 +51,16 @@ PairZero::~PairZero()
		void PairZero::compute(int eflag, int vflag)
		{
		ev_init(eflag,vflag);

		if (vflag_fdotr) virial_fdotr_compute();
		}

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

		void PairZero::compute_outer(int eflag, int vflag)
		{
		ev_init(eflag,vflag);
		}

		/* ----------------------------------------------------------------------
		allocate all arrays
		------------------------------------------------------------------------- */
		@@ -227,4 +235,13 @@ void PairZero::write_data_all(FILE *fp)
		fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
		}

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

		double PairZero::single(int /i/, int /j/, int /* itype /, int / jtype */,
		double /* rsq /, double /factor_coul*/,
		double /* factor_lj */, double &fforce)
		{
		fforce = 0.0;
		return 0.0;
		}

+2 −0

Changes for src/pair_zero.h: 2 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -39,6 +39,7 @@ class PairZero : public Pair {
		PairZero(class LAMMPS *);
		virtual ~PairZero();
		virtual void compute(int, int);
		virtual void compute_outer(int, int);
		void settings(int, char **);
		void coeff(int, char **);
		double init_one(int, int);
		@@ -48,6 +49,7 @@ class PairZero : public Pair {
		void read_restart_settings(FILE *);
		void write_data(FILE *);
		void write_data_all(FILE *);
		double single(int, int, int, int, double, double, double, double &);

		protected:
		double cut_global;