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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5472 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-04 21:08:27 +00:00
parent a7f69eac0c
commit c9495408a1
16 changed files with 69 additions and 61 deletions
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9
src/dump_dcd.cpp
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@ -22,6 +22,7 @@
#include "time.h"
#include "string.h"
#include "dump_dcd.h"
#include "lmptype.h"
#include "domain.h"
#include "atom.h"
#include "update.h"
@ -67,9 +68,11 @@ DumpDCD::DumpDCD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
// allocate global array for atom coords
if (igroup == 0) natoms = static_cast<int> (atom->natoms);
else natoms = static_cast<int> (group->count(igroup));
if (natoms <= 0) error->all("Invalid natoms for dump dcd");
bigint n;
if (igroup == 0) n = static_cast<int> (atom->natoms);
else n = static_cast<int> (group->count(igroup));
if (n > MAXINT32) error->all("Too many atoms for dump dcd");
natoms = n;
coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
xf = &coords[0*natoms];