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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-11 00:41:00 +00:00
parent 4bc2d6f332
commit 82ec94916d
79 changed files with 458 additions and 315 deletions
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11
src/fix_ave_spatial.cpp
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@ -18,6 +18,7 @@
#include "stdlib.h"
#include "string.h"
#include "fix_ave_spatial.h"
#include "lmptype.h"
#include "atom.h"
#include "update.h"
#include "force.h"
@ -494,7 +495,7 @@ void FixAveSpatial::end_of_step()
// skip if not step which requires doing something
int ntimestep = update->ntimestep;
bigint ntimestep = update->ntimestep;
if (ntimestep != nvalid) return;
// zero out arrays that accumulate over many samples
@ -788,7 +789,9 @@ void FixAveSpatial::end_of_step()
// output result to file
if (fp && me == 0) {
fprintf(fp,"%d %d\n",ntimestep,nbins);
char fstr[16];
sprintf(fstr,"%s %%d\n",BIGINT_FORMAT);
fprintf(fp,fstr,ntimestep,nbins);
if (ndim == 1)
for (m = 0; m < nbins; m++) {
fprintf(fp," %d %g %g",m+1,coord[m][0],
@ -1268,9 +1271,9 @@ double FixAveSpatial::compute_array(int i, int j)
else backup from next multiple of nfreq
------------------------------------------------------------------------- */
int FixAveSpatial::nextvalid()
bigint FixAveSpatial::nextvalid()
{
int nvalid = (update->ntimestep/nfreq)*nfreq + nfreq;
bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq;
if (nvalid-nfreq == update->ntimestep && nrepeat == 1)
nvalid = update->ntimestep;
else