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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1119 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-11-02 20:25:11 +00:00
parent f12471d507
commit 6de4e59a38
28 changed files with 610 additions and 280 deletions
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22
src/fix_ave_time.cpp
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@ -128,9 +128,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
error->all("Fix ave/time fix does not calculate a vector");
}
if (which == COMPUTE &&
modify->compute[icompute]->pressflag) pressure_every = nevery;
// setup list of computes to call, including pre-computes
compute = NULL;
@ -293,6 +290,8 @@ void FixAveTime::end_of_step()
// accumulate results of compute or fix to local copy
if (which == COMPUTE) {
modify->clearstep_compute();
if (sflag) {
double value;
for (i = 0; i < ncompute; i++) value = compute[i]->compute_scalar();
@ -312,10 +311,18 @@ void FixAveTime::end_of_step()
}
// done if irepeat < nrepeat
// else reset irepeat and nvalid
irepeat++;
nvalid += nevery;
if (irepeat < nrepeat) return;
if (irepeat < nrepeat) {
nvalid += nevery;
if (which == COMPUTE) modify->addstep_compute(nvalid);
return;
}
irepeat = 0;
nvalid = update->ntimestep+nfreq - (nrepeat-1)*nevery;
if (which == COMPUTE) modify->addstep_compute(nvalid);
// average the final result for the Nfreq timestep
@ -323,11 +330,6 @@ void FixAveTime::end_of_step()
if (sflag) scalar /= repeat;
if (vflag) for (i = 0; i < size_vector; i++) vector[i] /= repeat;
// reset irepeat and nvalid
irepeat = 0;
nvalid = update->ntimestep+nfreq - (nrepeat-1)*nevery;
// if ave = ONE, only single Nfreq timestep value is needed
// if ave = RUNNING, combine with all previous Nfreq timestep values
// if ave = WINDOW, comine with nwindow most recent Nfreq timestep values