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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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15
src/fix.cpp
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@ -16,6 +16,7 @@
#include "atom.h"
#include "atom_masks.h"
#include "error.h"
#include "force.h"
#include "group.h"
#include "memory.h"
@ -189,12 +190,12 @@ void Fix::ev_setup(int eflag, int vflag)
evflag = 1;
eflag_either = eflag;
eflag_global = eflag % 2; // TODO
eflag_atom = eflag / 2; // TODO
eflag_global = eflag & ENERGY_GLOBAL;
eflag_atom = eflag & ENERGY_ATOM;
vflag_either = vflag;
vflag_global = vflag % 4; // TODO
vflag_atom = vflag / 4; // TODO
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
// reallocate per-atom arrays if necessary
@ -234,7 +235,7 @@ void Fix::ev_setup(int eflag, int vflag)
/* ----------------------------------------------------------------------
if thermo_virial is on:
setup for virial computation
see integrate::ev_set() for values of vflag (0-6)
see integrate::ev_set() for values of vflag
fixes call this if use v_tally()
else: set evflag=0
------------------------------------------------------------------------- */
@ -250,8 +251,8 @@ void Fix::v_setup(int vflag)
evflag = 1;
vflag_global = vflag % 4; // TODO
vflag_atom = vflag / 4; // TODO
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
// reallocate per-atom array if necessary