add support for write_data/write_coeff to pair style lj/mdf (8c193b8c) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_lj_mdf.cpp

+23 −0

Original line number	Diff line number	Diff line
		@@ -349,6 +349,29 @@ void PairLJMDF::read_restart_settings(FILE *fp)
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		}

		/* ----------------------------------------------------------------------
		proc 0 writes to data file
		------------------------------------------------------------------------- */

		void PairLJMDF::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
		}

		/* ----------------------------------------------------------------------
		proc 0 writes all pairs to data file
		------------------------------------------------------------------------- */

		void PairLJMDF::write_data_all(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		for (int j = i; j <= atom->ntypes; j++)
		fprintf(fp,"%d %d %g %g %g %g\n",
		i,j,epsilon[i][j],sigma[i][j],
		cut_inner[i][j],cut[i][j]);
		}

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

		double PairLJMDF::single(int /i/, int /j/, int itype, int jtype,

+2 −0

Original line number	Diff line number	Diff line
		@@ -37,6 +37,8 @@ class PairLJMDF : public Pair {
		void read_restart(FILE *);
		void write_restart_settings(FILE *);
		void read_restart_settings(FILE *);
		void write_data(FILE *);
		void write_data_all(FILE *);
		double single(int, int, int, int, double, double, double, double &);
		void extract(const char , int &);