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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1121 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-02 20:57:15 +00:00
parent a933856363
commit 3ec5b83564
4 changed files with 49 additions and 10 deletions
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47
src/modify.cpp
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@ -72,6 +72,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
end_of_step_every = NULL;
list_timeflag = NULL;
nfix_restart_global = 0;
id_restart_global = style_restart_global = state_restart_global = NULL;
nfix_restart_peratom = 0;
@ -108,6 +110,8 @@ Modify::~Modify()
delete [] end_of_step_every;
delete [] list_timeflag;
restart_deallocate();
// delete all computes
@ -153,8 +157,12 @@ void Modify::init()
list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
list_init(MIN_ENERGY,n_min_energy,list_min_energy);
// create list of computes that store invocation times
list_init_compute();
// init each compute
// notify relevant computes they may be called on this timestep
// for computes that store invocation times, add initial step to their list
for (i = 0; i < ncompute; i++) {
compute[i]->init();
@ -573,25 +581,28 @@ int Modify::find_compute(char *id)
}
/* ----------------------------------------------------------------------
clear the invoked flag of computes that stores their next invocation
called by classes that are invoking computes
loop over computes that store invocation times
clear their invoked flag
called by classes that invoke computes
------------------------------------------------------------------------- */
void Modify::clearstep_compute()
{
for (int icompute = 0; icompute < ncompute; icompute++)
if (compute[icompute]->timeflag) compute[icompute]->invoked = 0;
for (int icompute = 0; icompute < n_timeflag; icompute++)
compute[list_timeflag[icompute]]->invoked = 0;
}
/* ----------------------------------------------------------------------
schedule the next invocation of computes that were invoked
called by classes that invoked computes to schedule the next invocation
loop over computes that store invocation times
if it was invoked, schedule the next invocation
called by classes that invoke computes
------------------------------------------------------------------------- */
void Modify::addstep_compute(int ntimestep)
{
for (int icompute = 0; icompute < ncompute; icompute++)
if (compute[icompute]->invoked) compute[icompute]->add_step(ntimestep);
for (int icompute = 0; icompute < n_timeflag; icompute++)
if (compute[list_timeflag[icompute]]->invoked)
compute[list_timeflag[icompute]]->add_step(ntimestep);
}
/* ----------------------------------------------------------------------
@ -823,6 +834,24 @@ void Modify::list_init_thermo_energy(int mask, int &n, int *&list)
if (fmask[i] & mask && fix[i]->thermo_energy) list[n++] = i;
}
/* ----------------------------------------------------------------------
create list of compute indices for computes which store invocation times
------------------------------------------------------------------------- */
void Modify::list_init_compute()
{
delete [] list_timeflag;
n_timeflag = 0;
for (int i = 0; i < ncompute; i++)
if (compute[i]->timeflag) n_timeflag++;
list_timeflag = new int[n_timeflag];
n_timeflag = 0;
for (int i = 0; i < ncompute; i++)
if (compute[i]->timeflag) list_timeflag[n_timeflag++] = i;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory from all fixes
------------------------------------------------------------------------- */