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This commit is contained in:
Richard Berger
2020-11-16 16:23:21 -05:00
parent 251dcdf8a2
commit f6a1352be3
4 changed files with 24 additions and 28 deletions
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src/kspace.cpp
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@ -221,7 +221,7 @@ void KSpace::pair_check()
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
vflag_atom = 1 if VIRIAL_ATOM or VIRIAL_CENTROID bit of vflag set
vflag_either = 1 if vflag_global or vflag_atom is set
------------------------------------------------------------------------- */
@ -237,7 +237,7 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc)
vflag_either = vflag;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag / 4; // TODO
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
if (eflag_atom || vflag_atom) evflag_atom = 1;
else evflag_atom = 0;