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Merge pull request #2481 from lammps/energy_virial_constants

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Introduce enums for energy and virial flags
This commit is contained in:
Richard Berger
2020-11-23 10:35:20 -05:00
committed by GitHub
parent d1af1aa12d e1835250c7
commit b8d821e1f9
107 changed files with 576 additions and 397 deletions
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18
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"
@ -103,7 +104,8 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
maxeatom = maxvatom = 0;
vflag_atom = 0;
centroidstressflag = CENTROID_SAME;
// KOKKOS per-fix data masks
execution_space = Host;
@ -190,12 +192,12 @@ void Fix::ev_setup(int eflag, int vflag)
evflag = 1;
eflag_either = eflag;
eflag_global = eflag % 2;
eflag_atom = eflag / 2;
eflag_global = eflag & ENERGY_GLOBAL;
eflag_atom = eflag & ENERGY_ATOM;
vflag_either = vflag;
vflag_global = vflag % 4;
vflag_atom = vflag / 4;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
// reallocate per-atom arrays if necessary
@ -235,7 +237,7 @@ 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
------------------------------------------------------------------------- */
@ -251,8 +253,8 @@ void Fix::v_setup(int vflag)
evflag = 1;
vflag_global = vflag % 4;
vflag_atom = vflag / 4;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
// reallocate per-atom array if necessary