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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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17
src/fix_ave_atom.cpp
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@ -27,8 +27,6 @@ using namespace LAMMPS_NS;
enum{X,V,F,COMPUTE,FIX,VARIABLE};
#define INVOKED_PERATOM 4 // same as in computes
/* ---------------------------------------------------------------------- */
FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
@ -36,6 +34,8 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
{
if (narg < 7) error->all("Illegal fix ave/atom command");
time_depend = 1;
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
peratom_freq = atoi(arg[5]);
@ -167,6 +167,7 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
atom->add_callback(0);
// zero the array since dump may access it on timestep 0
// zero the array since a variable may access it before first run
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
@ -185,9 +186,9 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
nvalid -= (nrepeat-1)*nevery;
if (nvalid < update->ntimestep) nvalid += peratom_freq;
// add nvalid to ALL computes that store invocation times
// add nvalid to 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
// once in end_of_step() can set timestep for ones actually invoked
modify->addstep_compute_all(nvalid);
}
@ -268,7 +269,8 @@ void FixAveAtom::end_of_step()
// skip if not step which requires doing something
if (update->ntimestep != nvalid) return;
int ntimestep = update->ntimestep;
if (ntimestep != nvalid) return;
// zero if first step
@ -307,7 +309,8 @@ void FixAveAtom::end_of_step()
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked & INVOKED_PERATOM)) compute->compute_peratom();
if (compute->invoked_peratom != ntimestep) compute->compute_peratom();
compute->invoked_flag = 1;
if (j == 0) {
double *compute_scalar = compute->scalar_atom;
@ -351,7 +354,7 @@ void FixAveAtom::end_of_step()
}
irepeat = 0;
nvalid = update->ntimestep+peratom_freq - (nrepeat-1)*nevery;
nvalid = ntimestep+peratom_freq - (nrepeat-1)*nevery;
modify->addstep_compute(nvalid);
// average the final result for the Nfreq timestep