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simplification to Pair::ev_setup()

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This commit is contained in:
Steve Plimpton
2020-11-18 12:51:24 -07:00
parent 8ca690acd3
commit 3ee6203e5a
1 changed files with 14 additions and 25 deletions
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39
src/pair.cpp
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@ -779,21 +779,19 @@ void Pair::del_tally_callback(Compute *ptr)
setup for energy, virial computation
see integrate::ev_set() for bitwise settings of eflag/vflag
set the following flags, values are otherwise 0:
evflag != 0 if any bits of eflag or vflag are set
eflag_global != 0 if ENERGY_GLOBAL bit of eflag set
eflag_atom != 0 if ENERGY_ATOM bit of eflag set
eflag_either != 0 if eflag_global or eflag_atom is set
vflag_global = VIRIAL_PAIR if VIRIAL_PAIR bit of vflag set
vflag_global = VIRIAL_FDOTR if VIRIAL_FDOTR bit of vflag set
this setting also sets vflag_dotr = 1 if pair style supports it,
which unsets vflag_global and can also thus change other flags,
see logic at end of method
vflag_global != 0 if VIRIAL_PAIR bit of vflag set
vflag_global != 0 if VIRIAL_FDOTR bit of vflag is set but no_virial_fdotr = 1
vflag_fdotr != 0 if VIRIAL_FDOTR bit of vflag set and no_virial_fdotr = 0
vflag_atom != 0 if VIRIAL_ATOM bit of vflag set
vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set
and centroidstressflag != CENTROID_AVAIL
cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set
and centroidstressflag = CENTROID_AVAIL
vflag_either != 0 if any of vflag_global, vflag_atom, cvflag_atom is set
evflag != 0 if eflag_either or vflag_either is set
centroidstressflag is set by the pair style to one of these values:
CENTROID_SAME = same as two-body stress
CENTROID_AVAIL = different and implemented
@ -804,20 +802,20 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
{
int i,n;
evflag = 1;
eflag_either = eflag;
eflag_global = eflag & ENERGY_GLOBAL;
eflag_atom = eflag & ENERGY_ATOM;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_global = vflag & VIRIAL_PAIR;
if (vflag & VIRIAL_FDOTR && no_virial_fdotr_compute == 1) vflag_global = 1;
if (vflag & VIRIAL_FDOTR && no_virial_fdotr_compute == 0) vflag_fdotr = 1;
vflag_atom = vflag & VIRIAL_ATOM;
if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL)
vflag_atom = 1;
if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL)
cvflag_atom = 1;
if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1;
if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1;
vflag_either = vflag_global || vflag_atom || cvflag_atom;
evflag = eflag_either || vflag_either;
// reallocate per-atom arrays if necessary
if (eflag_atom && atom->nmax > maxeatom) {
@ -882,17 +880,6 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
}
}
// if vflag_global = VIRIAL_FDOTR and pair::compute() calls virial_fdotr_compute()
// compute global virial via (F dot r) instead of via pairwise summation
// unset other flags as appropriate
if (vflag_global == VIRIAL_FDOTR && no_virial_fdotr_compute == 0) {
vflag_fdotr = 1;
vflag_global = 0;
if (!vflag_atom == 0 && !cvflag_atom) vflag_either = 0;
if (!vflag_either == 0 && !eflag_either) evflag = 0;
} else vflag_fdotr = 0;
// run ev_setup option for USER-TALLY computes
if (num_tally_compute > 0) {
@ -1575,6 +1562,8 @@ void Pair::virial_fdotr_compute()
double **x = atom->x;
double **f = atom->f;
for (int i = 0; i < 6; i++) virial[i] = 0.0;
// sum over force on all particles including ghosts
if (neighbor->includegroup == 0) {