standardize flags for energy/virial computations in forces

src/angle.cpp

@@ -75,7 +75,16 @@ void Angle::init()
 
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+   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_PERATOM 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
 ------------------------------------------------------------------------- */
 
 void Angle::ev_setup(int eflag, int vflag, int alloc)

src/bond.cpp

@@ -80,7 +80,15 @@ void Bond::init()
 
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+   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_PERATOM or VIRIAL_CENTROID bit of vflag set
+     vflag_either = 1 if vflag_global or vflag_atom is set
 ------------------------------------------------------------------------- */
 
 void Bond::ev_setup(int eflag, int vflag, int alloc)

src/compute_centroid_stress_atom.cpp

@@ -126,7 +126,7 @@ void ComputeCentroidStressAtom::init()
 
   // check if pair styles support centroid atom stress
   if (pairflag && force->pair)
-    if (force->pair->centroidstressflag & 4)
+    if (force->pair->centroidstressflag == CENTROID_NOTAVAIL)
       error->all(FLERR, "Pair style does not support compute centroid/stress/atom");
 }
 
@@ -178,7 +178,7 @@ void ComputeCentroidStressAtom::compute_peratom()
   // per-atom virial and per-atom centroid virial are the same for two-body
   // many-body pair styles not yet implemented
   if (pairflag && force->pair && force->pair->compute_flag) {
-    if (force->pair->centroidstressflag & 2) {
+    if (force->pair->centroidstressflag == CENTROID_AVAIL) {
       double **cvatom = force->pair->cvatom;
       for (i = 0; i < npair; i++)
         for (j = 0; j < 9; j++)

src/dihedral.cpp

@@ -74,7 +74,16 @@ void Dihedral::init()
 
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+   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_PERATOM 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
 ------------------------------------------------------------------------- */
 
 void Dihedral::ev_setup(int eflag, int vflag, int alloc)

src/improper.cpp

@@ -72,7 +72,16 @@ void Improper::init()
 
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+   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_PERATOM 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
 ------------------------------------------------------------------------- */
 
 void Improper::ev_setup(int eflag, int vflag, int alloc)

src/integrate.cpp

@@ -111,21 +111,18 @@ void Integrate::ev_setup()
 
 /* ----------------------------------------------------------------------
    set eflag,vflag for current iteration
+   based on computes that need energy/virial info on this timestep
    invoke matchstep() on all timestep-dependent computes to clear their arrays
-   eflag/vflag based on computes that need info on this ntimestep
+   eflag: set any or no bits
-   eflag = 0 = no energy computation
+     ENERGY_GLOBAL bit for global energy
-   eflag = 1 = global energy only
+     ENERGY_ATOM   bit for per-atom energy
-   eflag = 2 = per-atom energy only
+   vflag: set any or no bits, but GLOBAL/FDOTR bit cannot both be set
-   eflag = 3 = both global and per-atom energy
+     VIRIAL_PAIR     bit for global virial as sum of pairwise terms
-   vflag = 0 = no virial computation (pressure)
+     VIRIAL_FDOTR    bit for global virial via F dot r
-   vflag = 1 = global virial with pair portion via sum of pairwise interactions
+     VIRIAL_ATOM     bit for per-atom virial
-   vflag = 2 = global virial with pair portion via F dot r including ghosts
+     VIRIAL_CENTROID bit for per-atom centroid virial
-   vflag = 4 = per-atom virial only
+   all force components (pair,bond,angle,...,kspace) use eflag/vflag
-   vflag = 5 or 6 = both global and per-atom virial
+     in their ev_setup() method to set local energy/virial flags
-   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 14 = global, per-atom virial and per-atom centroid virial
 ------------------------------------------------------------------------- */
 
 void Integrate::ev_set(bigint ntimestep)
@@ -136,7 +133,7 @@ void Integrate::ev_set(bigint ntimestep)
   int eflag_global = 0;
   for (i = 0; i < nelist_global; i++)
     if (elist_global[i]->matchstep(ntimestep)) flag = 1;
-  if (flag) eflag_global = 1;
+  if (flag) eflag_global = ENERGY_GLOBAL;
 
   flag = 0;
   int eflag_atom = 0;

src/kspace.cpp

@@ -214,7 +214,15 @@ void KSpace::pair_check()
 
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+   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_PERATOM bit of vflag set
+     vflag_either = 1 if vflag_global or vflag_atom is set
 ------------------------------------------------------------------------- */
 
 void KSpace::ev_setup(int eflag, int vflag, int alloc)

src/min.cpp

@@ -144,11 +144,12 @@ void Min::init()
   requestor = nullptr;
 
   // virial_style:
-  // 1 if computed explicitly by pair->compute via sum over pair interactions
+  // VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions
-  // 2 if computed implicitly by pair->virial_compute via sum over ghost atoms
+  // VIRIAL_FDOTR if computed implicitly in pair by
+  //   virial_fdotr_compute() via sum over ghosts
 
-  if (force->newton_pair) virial_style = 2;
+  if (force->newton_pair) virial_style = VIRIAL_FDOTR;
-  else virial_style = 1;
+  else virial_style = VIRIAL_PAIR;
 
   // setup lists of computes for global and per-atom PE and pressure
 

src/pair.cpp

@@ -74,9 +74,10 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   setflag = nullptr;
   cutsq = nullptr;
 
-  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
+  ewaldflag = pppmflag = msmflag = dispersionflag =
+    tip4pflag = dipoleflag = spinflag = 0;
   reinitflag = 1;
-  centroidstressflag = 4;
+  centroidstressflag = CENTROID_SAME;
 
   // pair_modify settings
 
@@ -776,7 +777,24 @@ void Pair::del_tally_callback(Compute *ptr)
 
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+   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 bit of vflag set
+     vflag_global = 2 if VIRIAL_FDOTR bit of vflag set
+     vflag_atom   = 1 if VIRIAL_PERATOM bit of vflag set
+     vflag_atom   = 1 if VIRIAL_CENTROID bit of vflag set
+                      and centroidstressflag != CENTROID_AVAIL
+     cvflag_atom  = 1 if VIRIAL_CENTROID bit of vflag set
+                      and centroidstressflag = CENTROID_AVAIL
+     vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set
+   centroidstressflag is set by the pair style to one of these values:
+     CENTROID_SAME = same as two-body stress
+     CENTROID_AVAIL = different and implemented
+     CENTROID_NOTAVAIL = different but not yet implemented
 ------------------------------------------------------------------------- */
 
 void Pair::ev_setup(int eflag, int vflag, int alloc)

src/pair.h

@@ -68,10 +68,10 @@ class Pair : protected Pointers {
   int spinflag;                  // 1 if compatible with spin solver
   int reinitflag;                // 1 if compatible with fix adapt and alike
 
-  int centroidstressflag;        // compatibility with centroid atomic stress
+  int centroidstressflag;        // centroid atomic compared to two-body stress
-                                 // 1 if same as two-body atomic stress
+                                 // CENTROID_SAME = same as two-body stress
-                                 // 2 if implemented and different from two-body
+                                 // CENTROID_AVAIL = different and implemented
-                                 // 4 if not compatible/implemented
+                                 // CENTROID_NOTAVAIL = different, not yet implemented
 
   int tail_flag;                 // pair_modify flag for LJ tail correction
   double etail,ptail;            // energy/pressure tail corrections

src/respa.cpp

@@ -311,9 +311,10 @@ void Respa::init()
     if (force->pair && force->pair->respa_enable == 0)
       error->all(FLERR,"Pair style does not support rRESPA inner/middle/outer");
 
-  // virial_style = 1 (explicit) since never computed implicitly like Verlet
+  // virial_style = VIRIAL_PAIR (explicit)
+  //   since never computed implicitly with virial_fdotr_compute() like Verlet
 
-  virial_style = 1;
+  virial_style = VIRIAL_PAIR;
 
   // setup lists of computes for global and per-atom PE and pressure
 

src/verlet.cpp

@@ -54,11 +54,12 @@ void Verlet::init()
     error->warning(FLERR,"No fixes defined, atoms won't move");
 
   // virial_style:
-  // 1 if computed explicitly by pair->compute via sum over pair interactions
+  // VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions
-  // 2 if computed implicitly by pair->virial_fdotr_compute via sum over ghosts
+  // VIRIAL_FDOTR if computed implicitly in pair by
+  //   virial_fdotr_compute() via sum over ghosts
 
-  if (force->newton_pair) virial_style = 2;
+  if (force->newton_pair) virial_style = VIRIAL_FDOTR;
-  else virial_style = 1;
+  else virial_style = VIRIAL_PAIR;
 
   // setup lists of computes for global and per-atom PE and pressure