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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7039 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-06 17:55:48 +00:00
parent f70a2f8937
commit 15203cb792
81 changed files with 432 additions and 280 deletions
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194
src/force.cpp
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@ -112,7 +112,7 @@ void Force::init()
create a pair style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_pair(const char *style, char *suffix)
void Force::create_pair(const char *style, const char *suffix)
{
delete [] pair_style;
if (pair) delete pair;
@ -137,7 +137,7 @@ void Force::create_pair(const char *style, char *suffix)
generate a pair class, first with suffix appended
------------------------------------------------------------------------- */
Pair *Force::new_pair(const char *style, char *suffix, int &sflag)
Pair *Force::new_pair(const char *style, const char *suffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
@ -185,20 +185,7 @@ Pair *Force::pair_match(const char *word, int exact)
if (exact && strcmp(pair_style,word) == 0) return pair;
else if (!exact && strstr(pair_style,word)) return pair;
else if (strcmp(pair_style,"hybrid") == 0) {
PairHybrid *hybrid = (PairHybrid *) pair;
count = 0;
for (int i = 0; i < hybrid->nstyles; i++) {
if (exact && strcmp(hybrid->keywords[i],word) == 0)
return hybrid->styles[i];
if (!exact && strstr(hybrid->keywords[i],word)) {
iwhich = i;
count++;
}
}
if (!exact && count == 1) return hybrid->styles[iwhich];
} else if (strcmp(pair_style,"hybrid/overlay") == 0) {
else if (strstr(pair_style,"hybrid/overlay")) {
PairHybridOverlay *hybrid = (PairHybridOverlay *) pair;
count = 0;
for (int i = 0; i < hybrid->nstyles; i++) {
@ -210,6 +197,19 @@ Pair *Force::pair_match(const char *word, int exact)
}
}
if (!exact && count == 1) return hybrid->styles[iwhich];
} else if (strstr(pair_style,"hybrid")) {
PairHybrid *hybrid = (PairHybrid *) pair;
count = 0;
for (int i = 0; i < hybrid->nstyles; i++) {
if (exact && strcmp(hybrid->keywords[i],word) == 0)
return hybrid->styles[i];
if (!exact && strstr(hybrid->keywords[i],word)) {
iwhich = i;
count++;
}
}
if (!exact && count == 1) return hybrid->styles[iwhich];
}
return NULL;
@ -219,23 +219,50 @@ 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)
void Force::create_bond(const char *style, const char *suffix)
{
delete [] bond_style;
if (bond) delete bond;
bond = new_bond(style);
int n = strlen(style) + 1;
bond_style = new char[n];
strcpy(bond_style,style);
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);
}
}
/* ----------------------------------------------------------------------
generate a bond class
generate a bond class, fist with suffix appended
------------------------------------------------------------------------- */
Bond *Force::new_bond(const char *style)
Bond *Force::new_bond(const char *style, const char *suffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,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
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
#define BOND_CLASS
@ -267,23 +294,51 @@ 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)
void Force::create_angle(const char *style, const char *suffix)
{
delete [] angle_style;
if (angle) delete angle;
angle = new_angle(style);
int n = strlen(style) + 1;
angle_style = new char[n];
strcpy(angle_style,style);
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);
}
}
/* ----------------------------------------------------------------------
generate an angle class
------------------------------------------------------------------------- */
Angle *Force::new_angle(const char *style)
Angle *Force::new_angle(const char *style, const char *suffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,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
@ -300,29 +355,58 @@ Angle *Force::new_angle(const char *style)
create a dihedral style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_dihedral(const char *style)
void Force::create_dihedral(const char *style, const char *suffix)
{
delete [] dihedral_style;
if (dihedral) delete dihedral;
dihedral = new_dihedral(style);
int n = strlen(style) + 1;
dihedral_style = new char[n];
strcpy(dihedral_style,style);
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);
}
}
/* ----------------------------------------------------------------------
generate a dihedral class
------------------------------------------------------------------------- */
Dihedral *Force::new_dihedral(const char *style)
Dihedral *Force::new_dihedral(const char *style, const char *suffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,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
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
#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,"Invalid dihedral style");
@ -333,23 +417,51 @@ Dihedral *Force::new_dihedral(const char *style)
create an improper style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_improper(const char *style)
void Force::create_improper(const char *style, const char *suffix)
{
delete [] improper_style;
if (improper) delete improper;
improper = new_improper(style);
int n = strlen(style) + 1;
improper_style = new char[n];
strcpy(improper_style,style);
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);
}
}
/* ----------------------------------------------------------------------
generate a improper class
------------------------------------------------------------------------- */
Improper *Force::new_improper(const char *style)
Improper *Force::new_improper(const char *style, const char *suffix, int &sflag)
{
if (suffix && lmp->suffix_enable) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,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
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
#define IMPROPER_CLASS