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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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9
src/compute_centro_atom.cpp
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@ -14,8 +14,8 @@
#include "string.h"
#include "compute_centro_atom.h"
#include "atom.h"
#include "modify.h"
#include "update.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
@ -27,8 +27,6 @@
using namespace LAMMPS_NS;
#define INVOKED_PERATOM 4
/* ---------------------------------------------------------------------- */
ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
@ -59,6 +57,9 @@ ComputeCentroAtom::~ComputeCentroAtom()
void ComputeCentroAtom::init()
{
if (force->pair == NULL)
error->all("Compute centro/atom requires a pair style be defined");
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"centro/atom") == 0) count++;
@ -91,7 +92,7 @@ void ComputeCentroAtom::compute_peratom()
int *ilist,*jlist,*numneigh,**firstneigh;
double pairs[66];
invoked |= INVOKED_PERATOM;
invoked_peratom = update->ntimestep;
// grow centro array if necessary