split kspace style constructor into plain constructor and settings() method (7deb1df2) · Commits · 郑智淋 / lammps

src/force.cpp

+15 −15

Original line number	Diff line number	Diff line
		@@ -665,14 +665,14 @@ Improper Force::improper_match(const char style)
		new kspace style
		------------------------------------------------------------------------- */

		void Force::create_kspace(int narg, char **arg, int trysuffix)
		void Force::create_kspace(const char *style, int trysuffix)
		{
		delete [] kspace_style;
		if (kspace) delete kspace;

		int sflag;
		kspace = new_kspace(narg,arg,trysuffix,sflag);
		store_style(kspace_style,arg[0],sflag);
		kspace = new_kspace(style,trysuffix,sflag);
		store_style(kspace_style,style,sflag);

		if (comm->style == 1 && !kspace_match("ewald",0))
		error->all(FLERR,
		@@ -683,39 +683,39 @@ void Force::create_kspace(int narg, char **arg, int trysuffix)
		generate a kspace class
		------------------------------------------------------------------------- */

		KSpace Force::new_kspace(int narg, char *arg, int trysuffix, int &sflag)
		KSpace Force::new_kspace(const char style, int trysuffix, int &sflag)
		{
		if (trysuffix && lmp->suffix_enable) {
		if (lmp->suffix) {
		sflag = 1;
		char estyle[256];
		sprintf(estyle,"%s/%s",arg[0],lmp->suffix);
		sprintf(estyle,"%s/%s",style,lmp->suffix);
		if (kspace_map->find(estyle) != kspace_map->end()) {
		KSpaceCreator kspace_creator = (*kspace_map)[estyle];
		return kspace_creator(lmp, narg-1, &arg[1]);
		return kspace_creator(lmp);
		}
		}

		if (lmp->suffix2) {
		sflag = 1;
		char estyle[256];
		sprintf(estyle,"%s/%s",arg[0],lmp->suffix2);
		sprintf(estyle,"%s/%s",style,lmp->suffix2);
		if (kspace_map->find(estyle) != kspace_map->end()) {
		KSpaceCreator kspace_creator = (*kspace_map)[estyle];
		return kspace_creator(lmp, narg-1, &arg[1]);
		return kspace_creator(lmp);
		}
		}
		}

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

		char str[128];
		sprintf(str,"Unknown kspace style %s",arg[0]);
		sprintf(str,"Unknown kspace style %s",style);
		error->all(FLERR,str);

		return NULL;
		@@ -726,9 +726,9 @@ KSpace Force::new_kspace(int narg, char *arg, int trysuffix, int &sflag)
		------------------------------------------------------------------------- */

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

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

src/force.h

+4 −4

Original line number	Diff line number	Diff line
		@@ -72,7 +72,7 @@ class Force : protected Pointers {
		typedef Angle (AngleCreator)(LAMMPS *);
		typedef Dihedral (DihedralCreator)(LAMMPS *);
		typedef Improper (ImproperCreator)(LAMMPS *);
		typedef KSpace (KSpaceCreator)(LAMMPS ,int,char*);
		typedef KSpace (KSpaceCreator)(LAMMPS *);

		typedef std::map<std::string,PairCreator> PairCreatorMap;
		typedef std::map<std::string,BondCreator> BondCreatorMap;
		@@ -123,8 +123,8 @@ class Force : protected Pointers {
		class Improper new_improper(const char , int, int &);
		class Improper improper_match(const char );

		void create_kspace(int, char **, int);
		class KSpace new_kspace(int, char *, int, int &);
		void create_kspace(const char *, int);
		class KSpace new_kspace(const char , int, int &);
		class KSpace kspace_match(const char , int);

		void store_style(char &, const char , int);
		@@ -148,7 +148,7 @@ 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 **);
		template <typename T> static KSpace kspace_creator(LAMMPS );
		};

		}

src/input.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -1633,7 +1633,8 @@ void Input::kspace_modify()

		void Input::kspace_style()
		{
		force->create_kspace(narg,arg,1);
		force->create_kspace(arg[0],1);
		if (force->kspace) force->kspace->settings(narg-1,&arg[1]);
		}

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

src/kspace.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -30,7 +30,7 @@ using namespace LAMMPS_NS;

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

		KSpace::KSpace(LAMMPS lmp, int /narg/, char /arg*/) : Pointers(lmp)
		KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp)
		{
		order_allocated = 0;
		energy = 0.0;

src/kspace.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -92,7 +92,7 @@ class KSpace : protected Pointers {

		double splittol; // tolerance for when to truncate splitting

		KSpace(class LAMMPS , int, char *);
		KSpace(class LAMMPS *);
		virtual ~KSpace();
		void triclinic_check();
		void modify_params(int, char **);
		@@ -112,6 +112,7 @@ class KSpace : protected Pointers {

		// general child-class methods

		virtual void settings(int, char **) {};
		virtual void init() = 0;
		virtual void setup() = 0;
		virtual void setup_grid() {};

Original line number	Diff line number	Diff line
		@@ -72,7 +72,7 @@ class Force : protected Pointers {
		typedef Angle (AngleCreator)(LAMMPS *);
		typedef Dihedral (DihedralCreator)(LAMMPS *);
		typedef Improper (ImproperCreator)(LAMMPS *);
		typedef KSpace (KSpaceCreator)(LAMMPS ,int,char*);
		typedef KSpace (KSpaceCreator)(LAMMPS *);

		typedef std::map<std::string,PairCreator> PairCreatorMap;
		typedef std::map<std::string,BondCreator> BondCreatorMap;
		@@ -123,8 +123,8 @@ class Force : protected Pointers {
		class Improper new_improper(const char , int, int &);
		class Improper improper_match(const char );

		void create_kspace(int, char **, int);
		class KSpace new_kspace(int, char *, int, int &);
		void create_kspace(const char *, int);
		class KSpace new_kspace(const char , int, int &);
		class KSpace kspace_match(const char , int);

		void store_style(char &, const char , int);
		@@ -148,7 +148,7 @@ 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 **);
		template <typename T> static KSpace kspace_creator(LAMMPS );
		};

		}

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