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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-02-12 21:36:52 +00:00
parent 0b60bfbf51
commit 94ddc19477
39 changed files with 1506 additions and 1426 deletions
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9
src/compute_coord_atom.cpp
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@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include "compute_coord_atom.h"
@ -35,7 +36,8 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 4) error->all("Illegal compute coord/atom command");
cutoff = atof(arg[3]);
double cutoff = atof(arg[3]);
cutsq = cutoff*cutoff;
peratom_flag = 1;
size_peratom = 0;
@ -55,7 +57,9 @@ ComputeCoordAtom::~ComputeCoordAtom()
void ComputeCoordAtom::init()
{
if (force->pair == NULL || cutoff > force->pair->cutforce)
if (force->pair == NULL)
error->all("Compute coord/atom requires a pair style be defined");
if (sqrt(cutsq) > force->pair->cutforce)
error->all("Compute coord/atom cutoff is longer than pairwise cutoff");
// need an occasional full neighbor list
@ -116,7 +120,6 @@ void ComputeCoordAtom::compute_peratom()
double **x = atom->x;
int *mask = atom->mask;
int nall = atom->nlocal + atom->nghost;
double cutsq = cutoff*cutoff;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];