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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-30 21:54:30 +00:00
parent d9df67ded2
commit 8fb52958ce
124 changed files with 4220 additions and 3618 deletions
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26
src/fix_ave_spatial.cpp
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@ -238,6 +238,14 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
else
nvalid -= (nrepeat-1)*nevery;
if (nvalid < update->ntimestep) nvalid += nfreq;
// must set timestep for all computes that store invocation times
// since don't know a priori which are invoked by this fix
// once in end_of_step() can just set timestep for ones actually invoked
if (which == COMPUTE)
for (int i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->timeflag) modify->compute[i]->add_step(nvalid);
}
/* ---------------------------------------------------------------------- */
@ -492,6 +500,7 @@ void FixAveSpatial::end_of_step()
// COMPUTE adds its scalar or vector quantity to values
} else if (which == COMPUTE) {
modify->clearstep_compute();
for (i = 0; i < ncompute; i++) compute[i]->compute_peratom();
double *scalar = compute[ncompute-1]->scalar_atom;
double **vector = compute[ncompute-1]->vector_atom;
@ -558,10 +567,18 @@ void FixAveSpatial::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);
// time average across samples
// if density, also normalize by volume
@ -593,11 +610,6 @@ void FixAveSpatial::end_of_step()
values_sum[m][0] *= count_sum[m] / layer_volume;
}
// 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