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Steve Plimpton
2020-11-18 12:22:06 -07:00
parent 0876684780
commit 8ca690acd3
1 changed files with 6 additions and 6 deletions
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12
src/improper.cpp
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@ -75,12 +75,12 @@ void Improper::init()
setup for energy, virial computation
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_ATOM bit of vflag set
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 != 0 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set
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