propagate the kspace change to a the first few kspace styles (9090fd02) · Commits · 郑智淋 / lammps

src/KSPACE/ewald.cpp

+9 −4

Original line number	Diff line number	Diff line
		@@ -40,7 +40,7 @@ using namespace MathConst;

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

		Ewald::Ewald(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		Ewald::Ewald(LAMMPS *lmp) : KSpace(lmp),
		kxvecs(NULL), kyvecs(NULL), kzvecs(NULL), ug(NULL), eg(NULL), vg(NULL),
		ek(NULL), sfacrl(NULL), sfacim(NULL), sfacrl_all(NULL), sfacim_all(NULL),
		cs(NULL), sn(NULL), sfacrl_A(NULL), sfacim_A(NULL), sfacrl_A_all(NULL),
		@@ -49,12 +49,10 @@ Ewald::Ewald(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		{
		group_allocate_flag = 0;
		kmax_created = 0;
		if (narg != 1) error->all(FLERR,"Illegal kspace_style ewald command");

		ewaldflag = 1;
		group_group_enable = 1;

		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
		accuracy_relative = 0.0;

		kmax = 0;
		kxvecs = kyvecs = kzvecs = NULL;
		@@ -69,6 +67,13 @@ Ewald::Ewald(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		kcount = 0;
		}

		void Ewald::settings(int narg, char **arg)
		{
		if (narg != 1) error->all(FLERR,"Illegal kspace_style ewald command");

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

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

+2 −1

Original line number	Diff line number	Diff line
		@@ -26,10 +26,11 @@ namespace LAMMPS_NS {

		class Ewald : public KSpace {
		public:
		Ewald(class LAMMPS , int, char *);
		Ewald(class LAMMPS *);
		virtual ~Ewald();
		void init();
		void setup();
		virtual void settings(int, char **);
		virtual void compute(int, int);
		double memory_usage();

+8 −4

Original line number	Diff line number	Diff line
		@@ -43,14 +43,11 @@ using namespace MathSpecial;

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

		EwaldDisp::EwaldDisp(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		EwaldDisp::EwaldDisp(LAMMPS *lmp) : KSpace(lmp),
		kenergy(NULL), kvirial(NULL), energy_self_peratom(NULL), virial_self_peratom(NULL),
		ekr_local(NULL), hvec(NULL), kvec(NULL), B(NULL), cek_local(NULL), cek_global(NULL)
		{
		if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command");

		ewaldflag = dispersionflag = dipoleflag = 1;
		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));

		memset(function, 0, EWALD_NFUNCS*sizeof(int));
		kenergy = kvirial = NULL;
		@@ -68,6 +65,13 @@ EwaldDisp::EwaldDisp(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		M2 = 0;
		}

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


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

		EwaldDisp::~EwaldDisp()

+2 −1

Original line number	Diff line number	Diff line
		@@ -36,10 +36,11 @@ typedef struct kvector { long x, y, z; } kvector;

		class EwaldDisp : public KSpace {
		public:
		EwaldDisp(class LAMMPS , int, char *);
		EwaldDisp(class LAMMPS *);
		~EwaldDisp();
		void init();
		void setup();
		void settings(int, char **);
		void compute(int, int);
		double memory_usage() {return bytes;}

+9 −5

Original line number	Diff line number	Diff line
		@@ -44,7 +44,7 @@ enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM};
		enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
		/* ---------------------------------------------------------------------- */

		MSM::MSM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		MSM::MSM(LAMMPS *lmp) : KSpace(lmp),
		factors(NULL), delxinv(NULL), delyinv(NULL), delzinv(NULL), nx_msm(NULL),
		ny_msm(NULL), nz_msm(NULL), nxlo_in(NULL), nylo_in(NULL), nzlo_in(NULL),
		nxhi_in(NULL), nyhi_in(NULL), nzhi_in(NULL), nxlo_out(NULL), nylo_out(NULL),
		@@ -58,12 +58,8 @@ MSM::MSM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		phi1d(NULL), dphi1d(NULL), procneigh_levels(NULL), cg(NULL), cg_peratom(NULL),
		cg_all(NULL), cg_peratom_all(NULL), part2grid(NULL), boxlo(NULL)
		{
		if (narg < 1) error->all(FLERR,"Illegal kspace_style msm command");

		msmflag = 1;

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

		nfactors = 1;
		factors = new int[nfactors];
		factors[0] = 2;
		@@ -115,6 +111,14 @@ MSM::MSM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		order = 10;
		}


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


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