refactor kspace style in USER-SCAFACOS and fix uninitialized handle bug (3a4bef35) · Commits · 郑智淋 / lammps

src/USER-SCAFACOS/scafacos.cpp

+22 −25

Original line number	Diff line number	Diff line
		@@ -36,7 +36,21 @@ using namespace LAMMPS_NS;

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

		Scafacos::Scafacos(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		Scafacos::Scafacos(LAMMPS *lmp) : KSpace(lmp)
		{
		me = comm->me;
		initialized = 0;

		maxatom = 0;
		xpbc = NULL;
		epot = NULL;
		efield = NULL;
		fcs = NULL;
		}

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

		void Scafacos::settings(int narg, char **arg)
		{
		if (narg != 2) error->all(FLERR,"Illegal scafacos command");

		@@ -48,35 +62,18 @@ Scafacos::Scafacos(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		// optional ScaFaCoS library setting defaults
		// choose the correct default tolerance type for chosen method
		// throw an error if a not yet supported solver is chosen
		if (strcmp(method,"fmm") == 0)
		{
		if (strcmp(method,"fmm") == 0) {
		tolerance_type = FCS_TOLERANCE_TYPE_ENERGY;
		fmm_tuning_flag = 0;
		}
		else if (strcmp(method,"p3m") == 0 \|\|
		} else if (strcmp(method,"p3m") == 0 \|\|
		strcmp(method,"p2nfft") == 0 \|\|
		strcmp(method,"ewald") == 0)
		{
		strcmp(method,"ewald") == 0) {
		tolerance_type = FCS_TOLERANCE_TYPE_FIELD;
		}
		else if (strcmp(method,"direct") == 0)
		{
		// direct summation has no tolerance type
		}
		else
		{
		} else if (strcmp(method,"direct") == 0) {
		; // direct summation has no tolerance type
		} else {
		error->all(FLERR,"Unsupported ScaFaCoS method");
		}

		// initializations

		me = comm->me;
		initialized = 0;

		maxatom = 0;
		xpbc = NULL;
		epot = NULL;
		efield = NULL;
		}

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

src/USER-SCAFACOS/scafacos.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -27,10 +27,11 @@ namespace LAMMPS_NS {

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

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