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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_correlate.cpp
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@ -20,6 +20,7 @@
#include "stdlib.h"
#include "string.h"
#include "fix_ave_correlate.h"
#include "lmptype.h"
#include "update.h"
#include "modify.h"
#include "compute.h"
@ -383,7 +384,7 @@ void FixAveCorrelate::end_of_step()
// skip if not step which requires doing something
int ntimestep = update->ntimestep;
bigint ntimestep = update->ntimestep;
if (ntimestep != nvalid) return;
// accumulate results of computes,fixes,variables to origin
@ -466,7 +467,9 @@ void FixAveCorrelate::end_of_step()
// output to file
if (fp && me == 0) {
fprintf(fp,"%d %d\n",ntimestep,nrepeat);
char fstr[16];
sprintf(fstr,"%s %%d\n",BIGINT_FORMAT);
fprintf(fp,fstr,ntimestep,nrepeat);
for (i = 0; i < nrepeat; i++) {
fprintf(fp,"%d %d %d",i+1,i*nevery,count[i]);
if (count[i])
@ -585,9 +588,9 @@ double FixAveCorrelate::compute_array(int i, int j)
startstep is lower bound
------------------------------------------------------------------------- */
int FixAveCorrelate::nextvalid()
bigint FixAveCorrelate::nextvalid()
{
int nvalid = update->ntimestep;
bigint nvalid = update->ntimestep;
if (startstep > nvalid) nvalid = startstep;
if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery;
return nvalid;