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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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27
src/angle.cpp
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@ -40,6 +40,7 @@ Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
vatom = nullptr;
cvatom = nullptr;
setflag = nullptr;
centroidstressflag = CENTROID_AVAIL;
execution_space = Host;
datamask_read = ALL_MASK;
@ -77,14 +78,17 @@ void Angle::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
cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set
vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_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
vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set
and centroidstressflag != CENTROID_AVAIL
cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set
and centroidstressflag = CENTROID_AVAIL
vflag_either != 0 if any of vflag_global, vflag_atom, cvflag_atom is set
------------------------------------------------------------------------- */
void Angle::ev_setup(int eflag, int vflag, int alloc)
@ -99,8 +103,11 @@ void Angle::ev_setup(int eflag, int vflag, int alloc)
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & VIRIAL_ATOM;
cvflag_atom = vflag & VIRIAL_CENTROID;
vflag_either = vflag_global || vflag_atom;
if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL)
vflag_atom = 1;
if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL)
cvflag_atom = 1;
vflag_either = vflag_global || vflag_atom || cvflag_atom;
// reallocate per-atom arrays if necessary