kspace refactor compiles for KSPACE and USER-OMP (2f52eee6) · Commits · 郑智淋 / lammps

src/KSPACE/fix_tune_kspace.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -273,7 +273,8 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style,

		// delete old kspace style and create new one

		force->create_kspace(narg,arg,1);
		force->create_kspace(arg[0],1);
		force->kspace->settings(narg-1,&arg[1]);
		force->kspace->differentiation_flag = old_differentiation_flag;
		force->kspace->slabflag = old_slabflag;
		force->kspace->slab_volfactor = old_slab_volfactor;

+1 −1

Original line number	Diff line number	Diff line
		@@ -111,6 +111,7 @@ MSM::MSM(LAMMPS *lmp) : KSpace(lmp),
		order = 10;
		}

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

		void MSM::settings(int narg, char **arg)
		{
		@@ -118,7 +119,6 @@ void MSM::settings(int narg, char **arg)
		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
		}


		/* ----------------------------------------------------------------------
		free all memory
		------------------------------------------------------------------------- */

+13 −4

Original line number	Diff line number	Diff line
		@@ -42,18 +42,27 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};

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

		MSMCG::MSMCG(LAMMPS lmp, int narg, char *arg) : MSM(lmp, narg, arg),
		MSMCG::MSMCG(LAMMPS *lmp) : MSM(lmp),
		is_charged(NULL)
		{
		triclinic_support = 0;

		num_charged = -1;
		}

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

		void MSMCG::settings(int narg, char **arg)
		{
		if ((narg < 1) \|\| (narg > 2))
		error->all(FLERR,"Illegal kspace_style msm/cg command");

		triclinic_support = 0;
		// first argument is processed in parent class

		MSM::settings(narg,arg);

		if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
		else smallq = SMALLQ;

		num_charged = -1;
		}

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

+2 −1

Original line number	Diff line number	Diff line
		@@ -26,8 +26,9 @@ namespace LAMMPS_NS {

		class MSMCG : public MSM {
		public:
		MSMCG(class LAMMPS , int, char *);
		MSMCG(class LAMMPS *);
		virtual ~MSMCG();
		virtual void settings(int, char **);
		virtual void compute(int, int);
		virtual double memory_usage();

+9 −5

Original line number	Diff line number	Diff line
		@@ -64,7 +64,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};

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

		PPPM::PPPM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp),
		factors(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL),
		u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL),
		v4_brick(NULL), v5_brick(NULL), greensfn(NULL), vg(NULL), fkx(NULL), fky(NULL),
		@@ -78,14 +78,10 @@ PPPM::PPPM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		peratom_allocate_flag = 0;
		group_allocate_flag = 0;

		if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");

		pppmflag = 1;
		group_group_enable = 1;
		triclinic = domain->triclinic;

		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));

		nfactors = 3;
		factors = new int[nfactors];
		factors[0] = 2;
		@@ -161,6 +157,14 @@ PPPM::PPPM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		acons[7][6] = 4887769399.0 / 37838389248.0;
		}

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

		void PPPM::settings(int narg, char **arg)
		{
		if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
		}

		/* ----------------------------------------------------------------------
		free all memory
		------------------------------------------------------------------------- */