update several pair styles to be compliant with refactored respa lists data structures (2c752881) · Commits · 郑智淋 / lammps

src/DIPOLE/pair_lj_long_dipole_long.cpp

+0 −16

Original line number	Diff line number	Diff line
		@@ -263,22 +263,6 @@ void PairLJLongDipoleLong::init_style()
		if (force->kspace) g_ewald = force->kspace->g_ewald;
		}

		/* ----------------------------------------------------------------------
		neighbor callback to inform pair style of neighbor list to use
		regular or rRESPA
		------------------------------------------------------------------------- */

		void PairLJLongDipoleLong::init_list(int id, NeighList *ptr)
		{
		if (id == 0) list = ptr;
		else if (id == 1) listinner = ptr;
		else if (id == 2) listmiddle = ptr;
		else if (id == 3) listouter = ptr;

		if (id)
		error->all(FLERR,"Pair style lj/long/dipole/long does not currently support respa");
		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

+0 −1

Original line number	Diff line number	Diff line
		@@ -34,7 +34,6 @@ class PairLJLongDipoleLong : public Pair {
		virtual void settings(int, char **);
		void coeff(int, char **);
		void init_style();
		void init_list(int, class NeighList *);
		double init_one(int, int);
		void write_restart(FILE *);
		void read_restart(FILE *);

+2 −2

Original line number	Diff line number	Diff line
		@@ -726,7 +726,7 @@ void PairLJLongCoulLongOpt::eval_outer()
		double cut_in_off_sq = cut_in_off*cut_in_off;
		double cut_in_on_sq = cut_in_on*cut_in_on;

		ineighn = (ineigh = listouter->ilist)+listouter->inum;
		ineighn = (ineigh = list->ilist)+list->inum;

		for (; ineigh<ineighn; ++ineigh) { // loop over my atoms
		i = ineigh; fi = f0+3i;
		@@ -735,7 +735,7 @@ void PairLJLongCoulLongOpt::eval_outer()
		lj1i = lj1[typei]; lj2i = lj2[typei]; lj3i = lj3[typei]; lj4i = lj4[typei];
		cutsqi = cutsq[typei]; cut_ljsqi = cut_ljsq[typei];
		memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
		jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
		jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];

		for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
		j = *jneigh;

+0 −13

Original line number	Diff line number	Diff line
		@@ -378,19 +378,6 @@ void PairLJCutTholeLong::init_style()
		if (ncoultablebits) init_tables(cut_coul,cut_respa);
		}

		/* ----------------------------------------------------------------------
		neighbor callback to inform pair style of neighbor list to use
		regular or rRESPA
		------------------------------------------------------------------------- */

		void PairLJCutTholeLong::init_list(int id, NeighList *ptr)
		{
		if (id == 0) list = ptr;
		else if (id == 1) listinner = ptr;
		else if (id == 2) listmiddle = ptr;
		else if (id == 3) listouter = ptr;
		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

+0 −1

Original line number	Diff line number	Diff line
		@@ -34,7 +34,6 @@ class PairLJCutTholeLong : public Pair {
		virtual void settings(int, char **);
		void coeff(int, char **);
		virtual void init_style();
		void init_list(int, class NeighList *);
		virtual double init_one(int, int);
		void write_restart(FILE *);
		void read_restart(FILE *);