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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
2016-09-08 20:20:32 +00:00
parent 06b7d56e16
commit b190abea39
439 changed files with 6275 additions and 5739 deletions
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294
src/force.cpp
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@ -78,7 +78,7 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
// fill pair map with pair styles listed in style_pair.h
pair_map = new std::map<std::string,PairCreator>();
pair_map = new PairCreatorMap();
#define PAIR_CLASS
#define PairStyle(key,Class) \
@ -86,6 +86,51 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
#include "style_pair.h"
#undef PairStyle
#undef PAIR_CLASS
bond_map = new BondCreatorMap();
#define BOND_CLASS
#define BondStyle(key,Class) \
(*bond_map)[#key] = &bond_creator<Class>;
#include "style_bond.h"
#undef BondStyle
#undef BOND_CLASS
angle_map = new AngleCreatorMap();
#define ANGLE_CLASS
#define AngleStyle(key,Class) \
(*angle_map)[#key] = &angle_creator<Class>;
#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
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
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
}
/* ---------------------------------------------------------------------- */
@ -114,6 +159,11 @@ Force::~Force()
kspace = NULL;
delete pair_map;
delete bond_map;
delete angle_map;
delete dihedral_map;
delete improper_map;
delete kspace_map;
}
/* ---------------------------------------------------------------------- */
@ -288,46 +338,44 @@ Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix);
if (0) return NULL;
#define BOND_CLASS
#define BondStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_bond.h"
#undef BondStyle
#undef BOND_CLASS
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
}
}
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix2);
if (0) return NULL;
#define BOND_CLASS
#define BondStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_bond.h"
#undef BondStyle
#undef BOND_CLASS
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
}
}
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (bond_map->find(style) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[style];
return bond_creator(lmp);
}
#define BOND_CLASS
#define BondStyle(key,Class) \
else if (strcmp(style,#key) == 0) return new Class(lmp);
#include "style_bond.h"
#undef BOND_CLASS
else error->all(FLERR,"Unknown bond style");
error->all(FLERR,"Unknown bond style");
return NULL;
}
/* ----------------------------------------------------------------------
one instance per bond style in style_bond.h
------------------------------------------------------------------------- */
template <typename T>
Bond *Force::bond_creator(LAMMPS *lmp)
{
return new T(lmp);
}
/* ----------------------------------------------------------------------
return ptr to current bond class or hybrid sub-class if matches style
------------------------------------------------------------------------- */
@ -368,46 +416,45 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix);
if (0) return NULL;
#define ANGLE_CLASS
#define AngleStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_angle.h"
#undef AngleStyle
#undef ANGLE_CLASS
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
}
}
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix);
if (0) return NULL;
#define ANGLE_CLASS
#define AngleStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_angle.h"
#undef AngleStyle
#undef ANGLE_CLASS
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
}
}
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (angle_map->find(style) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[style];
return angle_creator(lmp);
}
#define ANGLE_CLASS
#define AngleStyle(key,Class) \
else if (strcmp(style,#key) == 0) return new Class(lmp);
#include "style_angle.h"
#undef ANGLE_CLASS
else error->all(FLERR,"Unknown angle style");
error->all(FLERR,"Unknown angle style");
return NULL;
}
/* ----------------------------------------------------------------------
one instance per angle style in style_angle.h
------------------------------------------------------------------------- */
template <typename T>
Angle *Force::angle_creator(LAMMPS *lmp)
{
return new T(lmp);
}
/* ----------------------------------------------------------------------
return ptr to current angle class or hybrid sub-class if matches style
------------------------------------------------------------------------- */
@ -448,47 +495,44 @@ 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
------------------------------------------------------------------------- */
@ -529,46 +573,44 @@ 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
------------------------------------------------------------------------- */
@ -613,46 +655,44 @@ 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