Use factory for dihedral style creation (906c5022) · Commits · 郑智淋 / lammps

src/force.cpp

+33 −26

Original line number	Diff line number	Diff line
		@@ -104,6 +104,15 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
		#include "style_angle.h"
		#undef AngleStyle
		#undef ANGLE_CLASS

		dihedral_map = new DihedralCreatorMap();

		#define DIHEDRAL_CLASS
		#define DihedralStyle(key,Class) \
		(*dihedral_map)[#key] = &dihedral_creator<Class>;
		#include "style_dihedral.h"
		#undef DihedralStyle
		#undef DIHEDRAL_CLASS
		}

		/* ---------------------------------------------------------------------- */
		@@ -134,6 +143,7 @@ Force::~Force()
		delete pair_map;
		delete bond_map;
		delete angle_map;
		delete dihedral_map;
		}

		/* ---------------------------------------------------------------------- */
		@@ -465,47 +475,44 @@ Dihedral Force::new_dihedral(const char style, int trysuffix, int &sflag)
		sflag = 1;
		char estyle[256];
		sprintf(estyle,"%s/%s",style,lmp->suffix);

		if (0) return NULL;

		#define DIHEDRAL_CLASS
		#define DihedralStyle(key,Class) \
		else if (strcmp(estyle,#key) == 0) return new Class(lmp);
		#include "style_dihedral.h"
		#undef DihedralStyle
		#undef DIHEDRAL_CLASS
		if (dihedral_map->find(estyle) != dihedral_map->end()) {
		DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
		return dihedral_creator(lmp);
		}
		}

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

		if (0) return NULL;

		#define DIHEDRAL_CLASS
		#define DihedralStyle(key,Class) \
		else if (strcmp(estyle,#key) == 0) return new Class(lmp);
		#include "style_dihedral.h"
		#undef DihedralStyle
		#undef DIHEDRAL_CLASS
		if (dihedral_map->find(estyle) != dihedral_map->end()) {
		DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
		return dihedral_creator(lmp);
		}
		}
		}

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

		#define DIHEDRAL_CLASS
		#define DihedralStyle(key,Class) \
		else if (strcmp(style,#key) == 0) return new Class(lmp);
		#include "style_dihedral.h"
		#undef DihedralStyle
		#undef DIHEDRAL_CLASS

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

		/* ----------------------------------------------------------------------
		one instance per dihedral style in style_dihedral.h
		------------------------------------------------------------------------- */

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

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

src/force.h

+5 −0

Original line number	Diff line number	Diff line
		@@ -69,6 +69,10 @@ class Force : protected Pointers {
		class Dihedral *dihedral;
		char *dihedral_style;

		typedef Dihedral (DihedralCreator)(LAMMPS *);
		typedef std::map<std::string,DihedralCreator> DihedralCreatorMap;
		DihedralCreatorMap *dihedral_map;

		class Improper *improper;
		char *improper_style;

		@@ -132,6 +136,7 @@ class Force : protected Pointers {
		template <typename T> static Pair pair_creator(LAMMPS );
		template <typename T> static Bond bond_creator(LAMMPS );
		template <typename T> static Angle angle_creator(LAMMPS );
		template <typename T> static Dihedral dihedral_creator(LAMMPS );
		};

		}

src/info.cpp

+5 −4

Original line number	Diff line number	Diff line
		@@ -649,10 +649,11 @@ void Info::dihedral_styles(FILE * out)
		fprintf(out, "\nDihedral styles:\n");

		vector<string> styles;
		#define DIHEDRAL_CLASS
		#define DihedralStyle(key,Class) styles.push_back(#key);
		#include "style_dihedral.h"
		#undef DIHEDRAL_CLASS

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

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

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