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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-03 16:22:30 +00:00
parent 92ff097469
commit 9be7620ace
96 changed files with 3347 additions and 3735 deletions
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47
src/force.cpp
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@ -65,7 +65,7 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
improper = NULL;
kspace = NULL;
char *str = "none";
char *str = (char *) "none";
int n = strlen(str) + 1;
pair_style = new char[n];
strcpy(pair_style,str);
@ -120,7 +120,7 @@ void Force::init()
create a pair style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_pair(char *style)
void Force::create_pair(const char *style)
{
delete [] pair_style;
if (pair) delete pair;
@ -135,7 +135,7 @@ void Force::create_pair(char *style)
generate a pair class
------------------------------------------------------------------------- */
Pair *Force::new_pair(char *style)
Pair *Force::new_pair(const char *style)
{
if (strcmp(style,"none") == 0) return NULL;
@ -154,14 +154,21 @@ Pair *Force::new_pair(char *style)
else return NULL
------------------------------------------------------------------------- */
Pair *Force::pair_match(char *word)
Pair *Force::pair_match(const char *word)
{
if (strstr(pair_style,word)) return pair;
else if (strcmp(pair_style,"hybrid") == 0) {
PairHybrid *pair_hybrid = (PairHybrid *) pair;
for (int i = 0; i < pair_hybrid->nstyles; i++)
if (strstr(pair_hybrid->keywords[i],word))
return pair_hybrid->styles[i];
PairHybrid *hybrid = (PairHybrid *) pair;
for (int i = 0; i < hybrid->nstyles; i++) {
if (strstr(hybrid->keywords[i],word))
return hybrid->styles[i];
}
} else if (strcmp(pair_style,"hybrid/overlay") == 0) {
PairHybridOverlay *hybrid = (PairHybridOverlay *) pair;
for (int i = 0; i < hybrid->nstyles; i++) {
if (strstr(hybrid->keywords[i],word))
return hybrid->styles[i];
}
}
return NULL;
}
@ -170,7 +177,7 @@ Pair *Force::pair_match(char *word)
create a bond style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_bond(char *style)
void Force::create_bond(const char *style)
{
delete [] bond_style;
if (bond) delete bond;
@ -185,7 +192,7 @@ void Force::create_bond(char *style)
generate a bond class
------------------------------------------------------------------------- */
Bond *Force::new_bond(char *style)
Bond *Force::new_bond(const char *style)
{
if (strcmp(style,"none") == 0) return NULL;
@ -203,13 +210,13 @@ Bond *Force::new_bond(char *style)
return ptr to current bond class or hybrid sub-class if matches style
------------------------------------------------------------------------- */
Bond *Force::bond_match(char *style)
Bond *Force::bond_match(const char *style)
{
if (strcmp(bond_style,style) == 0) return bond;
else if (strcmp(bond_style,"hybrid") == 0) {
BondHybrid *hbond = (BondHybrid *) bond;
for (int i = 0; i < hbond->nstyles; i++)
if (strcmp(hbond->keywords[i],style) == 0) return hbond->styles[i];
BondHybrid *hybrid = (BondHybrid *) bond;
for (int i = 0; i < hybrid->nstyles; i++)
if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
}
return NULL;
}
@ -218,7 +225,7 @@ Bond *Force::bond_match(char *style)
create an angle style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_angle(char *style)
void Force::create_angle(const char *style)
{
delete [] angle_style;
if (angle) delete angle;
@ -233,7 +240,7 @@ void Force::create_angle(char *style)
generate an angle class
------------------------------------------------------------------------- */
Angle *Force::new_angle(char *style)
Angle *Force::new_angle(const char *style)
{
if (strcmp(style,"none") == 0) return NULL;
@ -251,7 +258,7 @@ Angle *Force::new_angle(char *style)
create a dihedral style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_dihedral(char *style)
void Force::create_dihedral(const char *style)
{
delete [] dihedral_style;
if (dihedral) delete dihedral;
@ -266,7 +273,7 @@ void Force::create_dihedral(char *style)
generate a dihedral class
------------------------------------------------------------------------- */
Dihedral *Force::new_dihedral(char *style)
Dihedral *Force::new_dihedral(const char *style)
{
if (strcmp(style,"none") == 0) return NULL;
@ -284,7 +291,7 @@ Dihedral *Force::new_dihedral(char *style)
create an improper style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_improper(char *style)
void Force::create_improper(const char *style)
{
delete [] improper_style;
if (improper) delete improper;
@ -299,7 +306,7 @@ void Force::create_improper(char *style)
generate a improper class
------------------------------------------------------------------------- */
Improper *Force::new_improper(char *style)
Improper *Force::new_improper(const char *style)
{
if (strcmp(style,"none") == 0) return NULL;