ICODE-ADC/lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5457 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-04 19:12:58 +00:00
parent f3300e9536
commit d5aa03447b
27 changed files with 580 additions and 487 deletions
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4
src/library.cpp
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@ -18,6 +18,7 @@
#include "string.h"
#include "stdlib.h"
#include "library.h"
#include "lmptype.h"
#include "lammps.h"
#include "input.h"
#include "atom.h"
@ -347,6 +348,7 @@ void *lammps_extract_variable(void *ptr, char *name, char *group)
int lammps_get_natoms(void *ptr)
{
LAMMPS *lmp = (LAMMPS *) ptr;
if (lmp->atom->natoms > MAXINT32) return 0;
int natoms = static_cast<int> (lmp->atom->natoms);
return natoms;
}
@ -360,6 +362,7 @@ void lammps_get_coords(void *ptr, double *coords)
// error if tags are not defined or not consecutive
if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) return;
if (lmp->atom->natoms > MAXINT32) return;
int natoms = static_cast<int> (lmp->atom->natoms);
double *copy = new double[3*natoms];
@ -391,6 +394,7 @@ void lammps_put_coords(void *ptr, double *coords)
// error if no map defined by LAMMPS
if (lmp->atom->map_style == 0) return;
if (lmp->atom->natoms > MAXINT32) return;
int natoms = static_cast<int> (lmp->atom->natoms);
double **x = lmp->atom->x;