(6ec332fe) · Commits · 郑智淋 / lammps

src/pair_soft.cpp

+9 −32

Original line number	Diff line number	Diff line
		@@ -289,38 +289,6 @@ void PairSoft::read_restart_settings(FILE *fp)
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		}

		/* ----------------------------------------------------------------------
		check if name is recognized, return integer index for that name
		if name not recognized, return -1
		if type pair setting, return -2 if no type pairs are set
		------------------------------------------------------------------------- */

		int PairSoft::pre_adapt(char *name, int ilo, int ihi, int jlo, int jhi)
		{
		int count = 0;
		for (int i = ilo; i <= ihi; i++)
		for (int j = MAX(jlo,i); j <= jhi; j++)
		count++;
		if (count == 0) return -2;

		if (strcmp(name,"a") == 0) return 0;
		return -1;
		}

		/* ----------------------------------------------------------------------
		adapt parameter indexed by which
		change all pair variables affected by the reset parameter
		if type pair setting, set I-J and J-I coeffs
		------------------------------------------------------------------------- */

		void PairSoft::adapt(int which, int ilo, int ihi, int jlo, int jhi,
		double value)
		{
		for (int i = ilo; i <= ihi; i++)
		for (int j = MAX(jlo,i); j <= jhi; j++)
		prefactor[i][j] = prefactor[j][i] = value;
		}

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

		double PairSoft::single(int i, int j, int itype, int jtype, double rsq,
		@@ -337,3 +305,12 @@ double PairSoft::single(int i, int j, int itype, int jtype, double rsq,
		philj = prefactor[itype][jtype] * (1.0+cos(arg));
		return factor_lj*philj;
		}

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

		void PairSoft::extract(char str, int &dim)
		{
		dim = 2;
		if (strcmp(str,"a") == 0) return (void *) prefactor;
		return NULL;
		}

src/pair_soft.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -38,9 +38,8 @@ class PairSoft : public Pair {
		void read_restart(FILE *);
		void write_restart_settings(FILE *);
		void read_restart_settings(FILE *);
		int pre_adapt(char *, int, int, int, int);
		void adapt(int, int, int, int, int, double);
		double single(int, int, int, int, double, double, double, double &);
		void extract(char , int &);

		private:
		double PI;

src/respa.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -466,11 +466,12 @@ void Respa::run(int n)
		}

		/* ----------------------------------------------------------------------
		delete fix at end of run, so its atom arrays won't persist
		delete rRESPA fix at end of run, so its atom arrays won't persist
		------------------------------------------------------------------------- */

		void Respa::cleanup()
		{
		modify->post_run();
		modify->delete_fix("RESPA");
		}

src/verlet.cpp

+7 −0

Original line number	Diff line number	Diff line
		@@ -286,6 +286,13 @@ void Verlet::run(int n)
		}
		}

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

		void Verlet::cleanup()
		{
		modify->post_run();
		}

		/* ----------------------------------------------------------------------
		clear force on own & ghost atoms
		setup and clear other arrays as needed

src/verlet.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -32,6 +32,7 @@ class Verlet : public Integrate {
		void setup();
		void setup_minimal(int);
		void run(int);
		void cleanup();

		private:
		int triclinic; // 0 if domain is orthog, 1 if triclinic

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