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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6186 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-05-20 17:14:41 +00:00
parent ab5508e3c8
commit 717139ef0f
4 changed files with 45 additions and 30 deletions
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36
src/atom.cpp
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@ -261,10 +261,20 @@ void Atom::create_avec(const char *style, int narg, char **arg, char *suffix)
rmass_flag = radius_flag = omega_flag = torque_flag = angmom_flag = 0;
vfrac_flag = spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
avec = new_avec(style,narg,arg,suffix);
int n = strlen(style) + 1;
atom_style = new char[n];
strcpy(atom_style,style);
int sflag;
avec = new_avec(style,narg,arg,suffix,sflag);
if (sflag) {
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
int n = strlen(estyle) + 1;
atom_style = new char[n];
strcpy(atom_style,estyle);
} else {
int n = strlen(style) + 1;
atom_style = new char[n];
strcpy(atom_style,style);
}
// if molecular system, default is to have array map
@ -276,14 +286,13 @@ void Atom::create_avec(const char *style, int narg, char **arg, char *suffix)
generate an AtomVec class, first with suffix appended
------------------------------------------------------------------------- */
AtomVec *Atom::new_avec(const char *style, int narg, char **arg, char *suffix)
AtomVec *Atom::new_avec(const char *style, int narg, char **arg,
char *suffix, int &sflag)
{
int success = 0;
if (suffix) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
success = 1;
if (0) return NULL;
@ -294,20 +303,19 @@ AtomVec *Atom::new_avec(const char *style, int narg, char **arg, char *suffix)
#undef AtomStyle
#undef ATOM_CLASS
else success = 0;
}
if (!success) {
if (0) return NULL;
sflag = 0;
if (0) return NULL;
#define ATOM_CLASS
#define AtomStyle(key,Class) \
else if (strcmp(style,#key) == 0) return new Class(lmp,narg,arg);
else if (strcmp(style,#key) == 0) return new Class(lmp,narg,arg);
#include "style_atom.h"
#undef ATOM_CLASS
else error->all("Invalid atom style");
}
else error->all("Invalid atom style");
return NULL;
}