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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2488 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-01-15 23:06:55 +00:00
parent 13a1e98d05
commit 21d6d5ddb3
1 changed files with 15 additions and 23 deletions
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38
src/modify.cpp
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@ -173,29 +173,20 @@ void Modify::init()
list_init_compute();
// init each fix, must come after call to list_init_compute()
// init each compute
// add initial timestep to all computes that store invocation times
// since any of them may be invoked by initial thermo
// do not clear out invocation times stored within a compute,
// b/c some may be holdovers from previous run, like for ave fixes
for (i = 0; i < ncompute; i++) compute[i]->init();
modify->addstep_compute_all(update->ntimestep);
// init each fix
comm->maxforward_fix = comm->maxreverse_fix = 0;
for (i = 0; i < nfix; i++) fix[i]->init();
// init each compute
// reset their invoked flags
// else may not be invoked on initial timestep of this run
// if were invoked on last step of previous run
// would be bad if state of system changed between runs
// add initial timestep to all computes that store invocation times
// since any of them may be invoked by initial thermo
// do not clear stored invocation times within compute,
// b/c some may be holdovers from previous run, like for ave fixes
for (i = 0; i < ncompute; i++) {
compute[i]->init();
compute[i]->invoked_scalar = -1;
compute[i]->invoked_vector = -1;
compute[i]->invoked_peratom = -1;
}
modify->addstep_compute_all(update->ntimestep);
// set global flag if any fix has its restart_pbc flag set
restart_pbc_any = 0;
@ -710,15 +701,16 @@ void Modify::addstep_compute(int newstep)
}
/* ----------------------------------------------------------------------
loop over computes that store invocation times
schedule next invocation for all of them
loop over all computes
schedule next invocation for those that store invocation times
called when not sure what computes will be needed on newstep
do not loop only over n_timeflag, since may not be set yet
------------------------------------------------------------------------- */
void Modify::addstep_compute_all(int newstep)
{
for (int icompute = 0; icompute < n_timeflag; icompute++)
compute[list_timeflag[icompute]]->addstep(newstep);
for (int icompute = 0; icompute < ncompute; icompute++)
if (compute[icompute]->timeflag) compute[icompute]->addstep(newstep);
}
/* ----------------------------------------------------------------------