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standardize flags for energy/virial computations in forces

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This commit is contained in:
Steve Plimpton
2020-11-16 08:13:33 -07:00
parent aaae3da12a
commit dd23db9369
12 changed files with 100 additions and 39 deletions
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11
src/improper.cpp
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@ -72,7 +72,16 @@ void Improper::init()
/* ----------------------------------------------------------------------
setup for energy, virial computation
see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
see integrate::ev_set() for bitwise settings of eflag/vflag
set the following flags, values are otherwise 0:
evflag = 1 if any bits of eflag or vflag are set
eflag_global = 1 if ENERGY_GLOBAL bit of eflag set
eflag_atom = 1 if ENERGY_ATOM bit of eflag set
eflag_either = 1 if eflag_global or eflag_atom is set
vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set
vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set
cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set
vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set
------------------------------------------------------------------------- */
void Improper::ev_setup(int eflag, int vflag, int alloc)