Use factory for improper style creation (0745a9f3) · Commits · 郑智淋 / lammps

src/force.cpp

+33 −25

Original line number	Diff line number	Diff line
		@@ -113,6 +113,15 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
		#include "style_dihedral.h"
		#undef DihedralStyle
		#undef DIHEDRAL_CLASS

		improper_map = new ImproperCreatorMap();

		#define IMPROPER_CLASS
		#define ImproperStyle(key,Class) \
		(*improper_map)[#key] = &improper_creator<Class>;
		#include "style_improper.h"
		#undef ImproperStyle
		#undef IMPROPER_CLASS
		}

		/* ---------------------------------------------------------------------- */
		@@ -144,6 +153,7 @@ Force::~Force()
		delete bond_map;
		delete angle_map;
		delete dihedral_map;
		delete improper_map;
		}

		/* ---------------------------------------------------------------------- */
		@@ -553,46 +563,44 @@ Improper Force::new_improper(const char style, int trysuffix, int &sflag)
		sflag = 1;
		char estyle[256];
		sprintf(estyle,"%s/%s",style,lmp->suffix);

		if (0) return NULL;

		#define IMPROPER_CLASS
		#define ImproperStyle(key,Class) \
		else if (strcmp(estyle,#key) == 0) return new Class(lmp);
		#include "style_improper.h"
		#undef ImproperStyle
		#undef IMPROPER_CLASS
		if (improper_map->find(estyle) != improper_map->end()) {
		ImproperCreator improper_creator = (*improper_map)[estyle];
		return improper_creator(lmp);
		}
		}

		if (lmp->suffix2) {
		sflag = 2;
		char estyle[256];
		sprintf(estyle,"%s/%s",style,lmp->suffix2);

		if (0) return NULL;

		#define IMPROPER_CLASS
		#define ImproperStyle(key,Class) \
		else if (strcmp(estyle,#key) == 0) return new Class(lmp);
		#include "style_improper.h"
		#undef ImproperStyle
		#undef IMPROPER_CLASS
		if (improper_map->find(estyle) != improper_map->end()) {
		ImproperCreator improper_creator = (*improper_map)[estyle];
		return improper_creator(lmp);
		}
		}
		}

		sflag = 0;
		if (strcmp(style,"none") == 0) return NULL;
		if (improper_map->find(style) != improper_map->end()) {
		ImproperCreator improper_creator = (*improper_map)[style];
		return improper_creator(lmp);
		}

		#define IMPROPER_CLASS
		#define ImproperStyle(key,Class) \
		else if (strcmp(style,#key) == 0) return new Class(lmp);
		#include "style_improper.h"
		#undef IMPROPER_CLASS

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

		/* ----------------------------------------------------------------------
		one instance per improper style in style_improper.h
		------------------------------------------------------------------------- */

		template <typename T>
		Improper Force::improper_creator(LAMMPS lmp)
		{
		return new T(lmp);
		}

		/* ----------------------------------------------------------------------
		return ptr to current improper class or hybrid sub-class if matches style
		------------------------------------------------------------------------- */

src/force.h

+5 −0

Original line number	Diff line number	Diff line
		@@ -76,6 +76,10 @@ class Force : protected Pointers {
		class Improper *improper;
		char *improper_style;

		typedef Improper (ImproperCreator)(LAMMPS *);
		typedef std::map<std::string,ImproperCreator> ImproperCreatorMap;
		ImproperCreatorMap *improper_map;

		class KSpace *kspace;
		char *kspace_style;
		// index [0] is not used in these arrays
		@@ -137,6 +141,7 @@ class Force : protected Pointers {
		template <typename T> static Bond bond_creator(LAMMPS );
		template <typename T> static Angle angle_creator(LAMMPS );
		template <typename T> static Dihedral dihedral_creator(LAMMPS );
		template <typename T> static Improper improper_creator(LAMMPS );
		};

		}

src/info.cpp

+5 −4

Original line number	Diff line number	Diff line
		@@ -663,10 +663,11 @@ void Info::improper_styles(FILE * out)
		fprintf(out, "\nImproper styles:\n");

		vector<string> styles;
		#define IMPROPER_CLASS
		#define ImproperStyle(key,Class) styles.push_back(#key);
		#include "style_improper.h"
		#undef IMPROPER_CLASS

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

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

Admin message