Update remaining lines

src/KOKKOS/pair_reaxc_kokkos.cpp

@@ -3629,7 +3629,7 @@ void PairReaxCKokkos<DeviceType>::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i,
 
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+   see integrate::ev_set() for values of eflag and vflag
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
@@ -3645,7 +3645,7 @@ void PairReaxCKokkos<DeviceType>::ev_setup(int eflag, int vflag, int)
 
   vflag_either = vflag;
   vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
-  vflag_atom = vflag / 4; // TODO
+  vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
 
   // reallocate per-atom arrays if necessary
 
@@ -3673,11 +3673,11 @@ void PairReaxCKokkos<DeviceType>::ev_setup(int eflag, int vflag, int)
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZeroVAtom>(0,maxvatom),*this);
   }
 
-  // if vflag_global = 2 and pair::compute() calls virial_fdotr_compute()
+  // if vflag_global = VIRIAL_FDOTR and pair::compute() calls virial_fdotr_compute()
   // compute global virial via (F dot r) instead of via pairwise summation
   // unset other flags as appropriate
 
-  if (vflag_global == 2 && no_virial_fdotr_compute == 0) {
+  if (vflag_global == VIRIAL_FDOTR && no_virial_fdotr_compute == 0) {
     vflag_fdotr = 1;
     vflag_global = 0;
     if (vflag_atom == 0) vflag_either = 0;

src/fix.cpp

@@ -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
 

src/kspace.cpp

@@ -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;

src/min.cpp

@@ -798,25 +798,20 @@ void Min::ev_setup()
 }
 
 /* ----------------------------------------------------------------------
-  TODO: comment
-
    set eflag,vflag for current iteration
    invoke matchstep() on all timestep-dependent computes to clear their arrays
    eflag/vflag based on computes that need info on this ntimestep
    always set eflag_global = 1, since need energy every iteration
-   eflag = 0 = no energy computation
-   eflag = 1 = global energy only
-   eflag = 2 = per-atom energy only
-   eflag = 3 = both global and per-atom energy
-   vflag = 0 = no virial computation (pressure)
-   vflag = 1 = global virial with pair portion via sum of pairwise interactions
-   vflag = 2 = global virial with pair portion via F dot r including ghosts
-   vflag = 4 = per-atom virial only
-   vflag = 5 or 6 = both global and per-atom virial
-   vflag = 8 = per-atom centroid virial only
-   vflag = 9 or 10 = both global and per-atom centroid virial
-   vflag = 12 = both per-atom virial and per-atom centroid virial
-   vflag = 13 or 15 = global, per-atom virial and per-atom centroid virial
+   eflag: set any or no bits
+     ENERGY_GLOBAL bit for global energy
+     ENERGY_ATOM   bit for per-atom energy
+   vflag: set any or no bits, but GLOBAL/FDOTR bit cannot both be set
+     VIRIAL_PAIR     bit for global virial as sum of pairwise terms
+     VIRIAL_FDOTR    bit for global virial via F dot r
+     VIRIAL_ATOM     bit for per-atom virial
+     VIRIAL_CENTROID bit for per-atom centroid virial
+   all force components (pair,bond,angle,...,kspace) use eflag/vflag
+     in their ev_setup() method to set local energy/virial flags
 ------------------------------------------------------------------------- */
 
 void Min::ev_set(bigint ntimestep)