Use factory for kspace style creation (1d03913a) · Commits · 郑智淋 / lammps

src/force.cpp

+32 −25

Original line number	Diff line number	Diff line
		@@ -122,6 +122,15 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
		#include "style_improper.h"
		#undef ImproperStyle
		#undef IMPROPER_CLASS

		kspace_map = new KSpaceCreatorMap();

		#define KSPACE_CLASS
		#define KSpaceStyle(key,Class) \
		(*kspace_map)[#key] = &kspace_creator<Class>;
		#include "style_kspace.h"
		#undef KSpaceStyle
		#undef KSPACE_CLASS
		}

		/* ---------------------------------------------------------------------- */
		@@ -645,46 +654,44 @@ KSpace Force::new_kspace(int narg, char *arg, int trysuffix, int &sflag)
		sflag = 1;
		char estyle[256];
		sprintf(estyle,"%s/%s",arg[0],lmp->suffix);

		if (0) return NULL;

		#define KSPACE_CLASS
		#define KSpaceStyle(key,Class) \
		else if (strcmp(estyle,#key) == 0) return new Class(lmp,narg-1,&arg[1]);
		#include "style_kspace.h"
		#undef KSpaceStyle
		#undef KSPACE_CLASS
		if (kspace_map->find(estyle) != kspace_map->end()) {
		KSpaceCreator kspace_creator = (*kspace_map)[estyle];
		return kspace_creator(lmp, narg-1, &arg[1]);
		}
		}

		if (lmp->suffix2) {
		sflag = 1;
		char estyle[256];
		sprintf(estyle,"%s/%s",arg[0],lmp->suffix2);

		if (0) return NULL;

		#define KSPACE_CLASS
		#define KSpaceStyle(key,Class) \
		else if (strcmp(estyle,#key) == 0) return new Class(lmp,narg-1,&arg[1]);
		#include "style_kspace.h"
		#undef KSpaceStyle
		#undef KSPACE_CLASS
		if (kspace_map->find(estyle) != kspace_map->end()) {
		KSpaceCreator kspace_creator = (*kspace_map)[estyle];
		return kspace_creator(lmp, narg-1, &arg[1]);
		}
		}
		}

		sflag = 0;
		if (strcmp(arg[0],"none") == 0) return NULL;
		if (kspace_map->find(arg[0]) != kspace_map->end()) {
		KSpaceCreator kspace_creator = (*kspace_map)[arg[0]];
		return kspace_creator(lmp, narg-1, &arg[1]);
		}

		#define KSPACE_CLASS
		#define KSpaceStyle(key,Class) \
		else if (strcmp(arg[0],#key) == 0) return new Class(lmp,narg-1,&arg[1]);
		#include "style_kspace.h"
		#undef KSPACE_CLASS

		else error->all(FLERR,"Unknown kspace style");
		error->all(FLERR,"Unknown kspace style");
		return NULL;
		}

		/* ----------------------------------------------------------------------
		one instance per kspace style in style_kspace.h
		------------------------------------------------------------------------- */

		template <typename T>
		KSpace Force::kspace_creator(LAMMPS lmp, int narg, char ** arg)
		{
		return new T(lmp, narg, arg);
		}

		/* ----------------------------------------------------------------------
		return ptr to Kspace class if matches word
		if exact, then style name must be exact match to word

src/force.h

+6 −0

Original line number	Diff line number	Diff line
		@@ -82,6 +82,11 @@ class Force : protected Pointers {

		class KSpace *kspace;
		char *kspace_style;

		typedef KSpace (KSpaceCreator)(LAMMPS ,int,char*);
		typedef std::map<std::string,KSpaceCreator> KSpaceCreatorMap;
		KSpaceCreatorMap *kspace_map;

		// index [0] is not used in these arrays
		double special_lj[4]; // 1-2, 1-3, 1-4 prefactors for LJ
		double special_coul[4]; // 1-2, 1-3, 1-4 prefactors for Coulombics
		@@ -142,6 +147,7 @@ class Force : protected Pointers {
		template <typename T> static Angle angle_creator(LAMMPS );
		template <typename T> static Dihedral dihedral_creator(LAMMPS );
		template <typename T> static Improper improper_creator(LAMMPS );
		template <typename T> static KSpace kspace_creator(LAMMPS , int, char **);
		};

		}

src/info.cpp

+5 −4

Original line number	Diff line number	Diff line
		@@ -677,10 +677,11 @@ void Info::kspace_styles(FILE * out)
		fprintf(out, "\nKSpace styles:\n");

		vector<string> styles;
		#define KSPACE_CLASS
		#define KSpaceStyle(key,Class) styles.push_back(#key);
		#include "style_kspace.h"
		#undef KSPACE_CLASS

		for(Force::KSpaceCreatorMap::iterator it = force->kspace_map->begin(); it != force->kspace_map->end(); ++it) {
		styles.push_back(it->first);
		}

		print_columns(out, styles);
		fprintf(out, "\n\n\n");
		}

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