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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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This commit is contained in:
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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58
src/fix_ave_atom.cpp
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@ -78,12 +78,23 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
vector[i][m] = 0.0;
// nvalid = next step on which end_of_step does something
// can be this timestep if multiple of peratom_freq and nrepeat = 1
// else backup from next multiple of peratom_freq
irepeat = 0;
nvalid = (update->ntimestep/peratom_freq)*peratom_freq + peratom_freq;
nvalid -= (nrepeat-1)*nevery;
if (nvalid <= update->ntimestep)
error->all("Fix ave/atom cannot be started on this timestep");
if (nvalid-peratom_freq == update->ntimestep && nrepeat == 1)
nvalid = update->ntimestep;
else
nvalid -= (nrepeat-1)*nevery;
if (nvalid < update->ntimestep) nvalid += peratom_freq;
// 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
for (int i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->timeflag) modify->compute[i]->add_step(nvalid);
}
/* ---------------------------------------------------------------------- */
@ -156,6 +167,7 @@ void FixAveAtom::end_of_step()
// accumulate results of compute to local copy
modify->clearstep_compute();
for (i = 0; i < ncompute; i++) compute[i]->compute_peratom();
int *mask = atom->mask;
@ -172,26 +184,30 @@ void FixAveAtom::end_of_step()
vector[i][m] += compute_vector[i][m];
}
// done if irepeat < nrepeat
// else reset irepeat and nvalid
irepeat++;
nvalid += nevery;
// divide by nrepeat if final step
// reset irepeat and nvalid
if (irepeat == nrepeat) {
double repeat = nrepeat;
if (size_peratom == 0)
for (i = 0; i < nlocal; i++)
scalar[i] /= repeat;
else
for (i = 0; i < nlocal; i++)
for (m = 0; m < size_peratom; m++)
vector[i][m] /= repeat;
irepeat = 0;
nvalid = update->ntimestep+peratom_freq - (nrepeat-1)*nevery;
if (irepeat < nrepeat) {
nvalid += nevery;
modify->addstep_compute(nvalid);
return;
}
irepeat = 0;
nvalid = update->ntimestep+peratom_freq - (nrepeat-1)*nevery;
modify->addstep_compute(nvalid);
// average the final result for the Nfreq timestep
double repeat = nrepeat;
if (size_peratom == 0)
for (i = 0; i < nlocal; i++)
scalar[i] /= repeat;
else
for (i = 0; i < nlocal; i++)
for (m = 0; m < size_peratom; m++)
vector[i][m] /= repeat;
}
/* ----------------------------------------------------------------------