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energy/virial flags with CENTROID enum

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This commit is contained in:
Steve Plimpton
2020-11-18 12:17:14 -07:00
parent 35035189e6
commit 0876684780
74 changed files with 362 additions and 262 deletions
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20
src/kspace.cpp
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@ -88,7 +88,8 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp)
maxeatom = maxvatom = 0;
eatom = nullptr;
vatom = nullptr;
centroidstressatom = NOTAVAIL;
execution_space = Host;
datamask_read = ALL_MASK;
datamask_modify = ALL_MASK;
@ -216,13 +217,14 @@ void KSpace::pair_check()
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 or VIRIAL_CENTROID bit of vflag set
vflag_either = 1 if vflag_global or vflag_atom is 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
no current support for centroid stress
vflag_either != 0 if vflag_global or vflag_atom is set
------------------------------------------------------------------------- */
void KSpace::ev_setup(int eflag, int vflag, int alloc)
@ -237,7 +239,7 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc)
vflag_either = vflag;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
vflag_atom = vflag & VIRIAL_ATOM;
if (eflag_atom || vflag_atom) evflag_atom = 1;
else evflag_atom = 0;