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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5504 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-07 21:42:19 +00:00
parent beabb5e05a
commit 140cdf9485
52 changed files with 417 additions and 220 deletions
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8
src/dump_dcd.cpp
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@ -68,11 +68,9 @@ DumpDCD::DumpDCD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
// allocate global array for atom coords
bigint n;
if (igroup == 0) n = static_cast<int> (atom->natoms);
else n = static_cast<int> (group->count(igroup));
bigint n = group->count(igroup);
if (n > MAXSMALLINT) error->all("Too many atoms for dump dcd");
natoms = n;
natoms = static_cast<int> (n);
coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
xf = &coords[0*natoms];
@ -124,7 +122,7 @@ void DumpDCD::openfile()
/* ---------------------------------------------------------------------- */
void DumpDCD::write_header(int n)
void DumpDCD::write_header(bigint n)
{
if (n != natoms) error->all("Dump dcd of non-matching # of atoms");