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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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This commit is contained in:
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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17
src/fix_ave_time.cpp
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@ -18,6 +18,7 @@
#include "stdlib.h"
#include "string.h"
#include "fix_ave_time.h"
#include "lmptype.h"
#include "update.h"
#include "modify.h"
#include "compute.h"
@ -506,7 +507,7 @@ void FixAveTime::end_of_step()
{
// skip if not step which requires doing something
int ntimestep = update->ntimestep;
bigint ntimestep = update->ntimestep;
if (ntimestep != nvalid) return;
if (mode == SCALAR) invoke_scalar(ntimestep);
@ -515,7 +516,7 @@ void FixAveTime::end_of_step()
/* ---------------------------------------------------------------------- */
void FixAveTime::invoke_scalar(int ntimestep)
void FixAveTime::invoke_scalar(bigint ntimestep)
{
int i,m;
double scalar;
@ -629,7 +630,7 @@ void FixAveTime::invoke_scalar(int ntimestep)
// output result to file
if (fp && me == 0) {
fprintf(fp,"%d",ntimestep);
fprintf(fp,BIGINT_FORMAT,ntimestep);
for (i = 0; i < nvalues; i++) fprintf(fp," %g",vector_total[i]/norm);
fprintf(fp,"\n");
fflush(fp);
@ -638,7 +639,7 @@ void FixAveTime::invoke_scalar(int ntimestep)
/* ---------------------------------------------------------------------- */
void FixAveTime::invoke_vector(int ntimestep)
void FixAveTime::invoke_vector(bigint ntimestep)
{
int i,j,m;
@ -769,7 +770,9 @@ void FixAveTime::invoke_vector(int ntimestep)
// output result to file
if (fp && me == 0) {
fprintf(fp,"%d %d\n",ntimestep,nrows);
char fstr[16];
sprintf(fstr,"%s %%d\n",BIGINT_FORMAT);
fprintf(fp,fstr,ntimestep,nrows);
for (i = 0; i < nrows; i++) {
fprintf(fp,"%d",i+1);
for (j = 0; j < nvalues; j++) fprintf(fp," %g",array_total[i][j]/norm);
@ -920,9 +923,9 @@ void FixAveTime::allocate_values(int n)
else backup from next multiple of nfreq
------------------------------------------------------------------------- */
int FixAveTime::nextvalid()
bigint FixAveTime::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