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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-08-14 16:30:03 +00:00
parent 405a2fd487
commit 0f6eb0877e
59 changed files with 9668 additions and 304 deletions
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316
src/force.cpp
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@ -125,47 +125,46 @@ void Force::init()
create a pair style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_pair(const char *style, const char *suffix)
void Force::create_pair(const char *style, int trysuffix)
{
delete [] pair_style;
if (pair) delete pair;
int sflag;
pair = new_pair(style,suffix,sflag);
if (sflag) {
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
int n = strlen(estyle) + 1;
pair_style = new char[n];
strcpy(pair_style,estyle);
} else {
int n = strlen(style) + 1;
pair_style = new char[n];
strcpy(pair_style,style);
}
pair = new_pair(style,trysuffix,sflag);
store_style(pair_style,style,sflag);
}
/* ----------------------------------------------------------------------
generate a pair class
try first with suffix appended
if trysuffix = 1, try first with suffix1/2 appended
return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added
------------------------------------------------------------------------- */
Pair *Force::new_pair(const char *style, const char *suffix, int &sflag)
Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix);
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
}
}
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix2);
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
}
}
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (pair_map->find(style) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[style];
@ -230,50 +229,55 @@ Pair *Force::pair_match(const char *word, int exact)
create a bond style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_bond(const char *style, const char *suffix)
void Force::create_bond(const char *style, int trysuffix)
{
delete [] bond_style;
if (bond) delete bond;
int sflag;
bond = new_bond(style,suffix,sflag);
if (sflag) {
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
int n = strlen(estyle) + 1;
bond_style = new char[n];
strcpy(bond_style,estyle);
} else {
int n = strlen(style) + 1;
bond_style = new char[n];
strcpy(bond_style,style);
}
bond = new_bond(style,trysuffix,sflag);
store_style(bond_style,style,sflag);
}
/* ----------------------------------------------------------------------
generate a bond class, fist with suffix appended
------------------------------------------------------------------------- */
Bond *Force::new_bond(const char *style, const char *suffix, int &sflag)
Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
if (0) return NULL;
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
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);
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_bond.h"
#undef BondStyle
#undef BOND_CLASS
}
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
}
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
#define BOND_CLASS
@ -305,51 +309,55 @@ Bond *Force::bond_match(const char *style)
create an angle style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_angle(const char *style, const char *suffix)
void Force::create_angle(const char *style, int trysuffix)
{
delete [] angle_style;
if (angle) delete angle;
int sflag;
angle = new_angle(style,suffix,sflag);
if (sflag) {
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
int n = strlen(estyle) + 1;
angle_style = new char[n];
strcpy(angle_style,estyle);
} else {
int n = strlen(style) + 1;
angle_style = new char[n];
strcpy(angle_style,style);
}
angle = new_angle(style,trysuffix,sflag);
store_style(angle_style,style,sflag);
}
/* ----------------------------------------------------------------------
generate an angle class
------------------------------------------------------------------------- */
Angle *Force::new_angle(const char *style, const char *suffix, int &sflag)
Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
if (0) return NULL;
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
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);
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_angle.h"
#undef AngleStyle
#undef ANGLE_CLASS
}
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
}
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
#define ANGLE_CLASS
@ -366,51 +374,55 @@ Angle *Force::new_angle(const char *style, const char *suffix, int &sflag)
create a dihedral style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_dihedral(const char *style, const char *suffix)
void Force::create_dihedral(const char *style, int trysuffix)
{
delete [] dihedral_style;
if (dihedral) delete dihedral;
int sflag;
dihedral = new_dihedral(style,suffix,sflag);
if (sflag) {
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
int n = strlen(estyle) + 1;
dihedral_style = new char[n];
strcpy(dihedral_style,estyle);
} else {
int n = strlen(style) + 1;
dihedral_style = new char[n];
strcpy(dihedral_style,style);
}
dihedral = new_dihedral(style,trysuffix,sflag);
store_style(dihedral_style,style,sflag);
}
/* ----------------------------------------------------------------------
generate a dihedral class
------------------------------------------------------------------------- */
Dihedral *Force::new_dihedral(const char *style, const char *suffix, int &sflag)
Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix);
if (0) return NULL;
if (0) return NULL;
#define DIHEDRAL_CLASS
#define DihedralStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_dihedral.h"
#undef DihedralStyle
#undef DIHEDRAL_CLASS
}
if (lmp->suffix) {
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
}
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
#define DIHEDRAL_CLASS
@ -428,51 +440,55 @@ Dihedral *Force::new_dihedral(const char *style, const char *suffix, int &sflag)
create an improper style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_improper(const char *style, const char *suffix)
void Force::create_improper(const char *style, int trysuffix)
{
delete [] improper_style;
if (improper) delete improper;
int sflag;
improper = new_improper(style,suffix,sflag);
if (sflag) {
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
int n = strlen(estyle) + 1;
improper_style = new char[n];
strcpy(improper_style,estyle);
} else {
int n = strlen(style) + 1;
improper_style = new char[n];
strcpy(improper_style,style);
}
improper = new_improper(style,trysuffix,sflag);
store_style(improper_style,style,sflag);
}
/* ----------------------------------------------------------------------
generate a improper class
------------------------------------------------------------------------- */
Improper *Force::new_improper(const char *style, const char *suffix, int &sflag)
Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix);
if (0) return NULL;
if (0) return NULL;
#define IMPROPER_CLASS
#define ImproperStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_improper.h"
#undef ImproperStyle
#undef IMPROPER_CLASS
}
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
}
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
#define IMPROPER_CLASS
@ -504,25 +520,14 @@ Improper *Force::improper_match(const char *style)
new kspace style
------------------------------------------------------------------------- */
void Force::create_kspace(int narg, char **arg, const char *suffix)
void Force::create_kspace(int narg, char **arg, int trysuffix)
{
delete [] kspace_style;
if (kspace) delete kspace;
int sflag;
kspace = new_kspace(narg,arg,suffix,sflag);
if (sflag) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[0],suffix);
int n = strlen(estyle) + 1;
kspace_style = new char[n];
strcpy(kspace_style,estyle);
} else {
int n = strlen(arg[0]) + 1;
kspace_style = new char[n];
strcpy(kspace_style,arg[0]);
}
kspace = new_kspace(narg,arg,trysuffix,sflag);
store_style(kspace_style,arg[0],sflag);
if (comm->style == 1 && !kspace_match("ewald",0))
error->all(FLERR,
@ -533,26 +538,41 @@ void Force::create_kspace(int narg, char **arg, const char *suffix)
generate a kspace class
------------------------------------------------------------------------- */
KSpace *Force::new_kspace(int narg, char **arg, const char *suffix, int &sflag)
KSpace *Force::new_kspace(int narg, char **arg, int trysuffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",arg[0],suffix);
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",arg[0],lmp->suffix);
if (0) return NULL;
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]);
else if (strcmp(estyle,#key) == 0) return new Class(lmp,narg-1,&arg[1]);
#include "style_kspace.h"
#undef KSpaceStyle
#undef KSPACE_CLASS
}
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
}
}
sflag = 0;
if (strcmp(arg[0],"none") == 0) return NULL;
#define KSPACE_CLASS
@ -579,6 +599,28 @@ KSpace *Force::kspace_match(const char *word, int exact)
return NULL;
}
/* ----------------------------------------------------------------------
store style name in str allocated here
if sflag = 0, no suffix
if sflag = 1/2, append suffix or suffix2 to style
------------------------------------------------------------------------- */
void Force::store_style(char *&str, const char *style, int sflag)
{
if (sflag) {
char estyle[256];
if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix);
else sprintf(estyle,"%s/%s",style,lmp->suffix2);
int n = strlen(estyle) + 1;
str = new char[n];
strcpy(str,estyle);
} else {
int n = strlen(style) + 1;
str = new char[n];
strcpy(str,style);
}
}
/* ----------------------------------------------------------------------
set special bond values
------------------------------------------------------------------------- */