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Make use of ENERGY_ and VIRIAL_ constants

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This commit is contained in:
Richard Berger
2020-11-16 15:33:15 -05:00
parent 746655ed2e
commit 251dcdf8a2
21 changed files with 108 additions and 106 deletions
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16
src/pair_hybrid.cpp
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@ -82,10 +82,10 @@ PairHybrid::~PairHybrid()
/* ----------------------------------------------------------------------
call each sub-style's compute() or compute_outer() function
accumulate sub-style global/peratom energy/virial in hybrid
for global vflag = 1:
for global vflag = VIRIAL_PAIR:
each sub-style computes own virial[6]
sum sub-style virial[6] to hybrid's virial[6]
for global vflag = 2:
for global vflag = VIRIAL_FDOTR:
call sub-style with adjusted vflag to prevent it calling
virial_fdotr_compute()
hybrid calls virial_fdotr_compute() on final accumulated f
@ -96,20 +96,20 @@ void PairHybrid::compute(int eflag, int vflag)
int i,j,m,n;
// if no_virial_fdotr_compute is set and global component of
// incoming vflag = 2, then
// reset vflag as if global component were 1
// incoming vflag = VIRIAL_FDOTR, then
// reset vflag as if global component were VIRIAL_PAIR
// necessary since one or more sub-styles cannot compute virial as F dot r
if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
if (no_virial_fdotr_compute && (vflag & VIRIAL_FDOTR)) vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR);
ev_init(eflag,vflag);
// check if global component of incoming vflag = 2
// if so, reset vflag passed to substyle as if it were 0
// check if global component of incoming vflag = VIRIAL_FDOTR
// if so, reset vflag passed to substyle as if it were VIRIAL_NONE
// necessary so substyle will not invoke virial_fdotr_compute()
int vflag_substyle;
if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4;
if (vflag & VIRIAL_FDOTR) vflag_substyle = vflag & ~VIRIAL_FDOTR;
else vflag_substyle = vflag;
double *saved_special = save_special();