add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay

doc/src/pair_hybrid.txt

@@ -225,6 +225,12 @@ special_bonds lj/coul 1e-20 1e-20 0.5
 pair_hybrid tersoff lj/cut/coul/long 12.0
 pair_modify pair tersoff special lj/coul 1.0 1.0 1.0 :pre
 
+For use with the various "compute */tally"_compute_tally.html
+computes, the "pair_modify compute/tally"_pair_modify.html
+command can be used to selectively turn off processing of
+the compute tally styles, for example, if those pair styles
+(e.g. manybody styles) do not support this feature.
+
 See the "pair_modify"_pair_modify.html doc page for details on
 the specific syntax, requirements and restrictions.
 

doc/src/pair_modify.txt

@@ -15,11 +15,13 @@ pair_modify keyword values ... :pre
 one or more keyword/value pairs may be listed :ulb,l
 keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l
   {pair} values = sub-style N {special} which wt1 wt2 wt3
+               or sub-style N {compute/tally} flag
     sub-style = sub-style of "pair hybrid"_pair_hybrid.html
     N = which instance of sub-style (only if sub-style is used multiple times)
-    {special} which wt1 wt2 wt3 = override {special_bonds} settings (optional)
-    which = {lj/coul} or {lj} or {coul}
-    w1,w2,w3 = 1-2, 1-3, and 1-4 weights from 0.0 to 1.0 inclusive
+      {special} which wt1 wt2 wt3 = override {special_bonds} settings (optional)
+        which = {lj/coul} or {lj} or {coul}
+        w1,w2,w3 = 1-2, 1-3, and 1-4 weights from 0.0 to 1.0 inclusive
+      {compute/tally} flag = {yes} or {no}
   {mix} value = {geometric} or {arithmetic} or {sixthpower}
   {shift} value = {yes} or {no}
   {table} value = N
@@ -40,6 +42,7 @@ pair_modify shift yes mix geometric
 pair_modify tail yes
 pair_modify table 12
 pair_modify pair lj/cut compute no
+pair_modify pair tersoff compute/tally no
 pair_modify pair lj/cut/coul/long 1 special lj/coul 0.0 0.0 0.0 :pre
 
 [Description:]
@@ -60,9 +63,12 @@ keywords will be applied to.  Note that if the {pair} keyword is not
 used, and the pair style is {hybrid} or {hybrid/overlay}, then all the
 specified keywords will be applied to all sub-styles.
 
-The {special} keyword can only be used in conjunction with the {pair}
-keyword and must directly follow it. It allows to override the
+The {special} and {compute/tally} keywords can [only] be used in
+conjunction with the {pair} keyword and must directly follow it.
+{special} allows to override the
 "special_bonds"_special_bonds.html settings for the specified sub-style.
+{compute/tally} allows to disable or enable registering
+"compute */tally"_compute_tally.html computes for a given sub-style.
 More details are given below.
 
 The {mix} keyword affects pair coefficients for interactions between
@@ -231,6 +237,14 @@ setting. Substituting 1.0e-10 for 0.0 and 0.9999999999 for 1.0 is
 usually a sufficient workaround in this case without causing a
 significant error.
 
+The {compute/tally} keyword takes exactly 1 argument ({no} or {yes}),
+and allows to selectively disable or enable processing of the various
+"compute */tally"_compute_tally.html styles for a given
+"pair hybrid or hybrid/overlay"_pair_hybrid.html sub-style.
+
+NOTE: Any "pair_modify pair compute/tally" command must be issued
+[before] the corresponding compute style is defined.
+
 :line
 
 [Restrictions:] none
@@ -240,8 +254,9 @@ conflicting options.  You cannot use {tail} yes with 2d simulations.
 
 [Related commands:]
 
-"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html,
-"thermo_style"_thermo_style.html
+"pair_style"_pair_style.html, "pair_style hybrid"_pair_hybrid.html,
+pair_coeff"_pair_coeff.html, "thermo_style"_thermo_style.html,
+"compute */tally"_compute_tally.html
 
 [Default:]
 

src/pair_hybrid.cpp

@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 
 PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
   styles(NULL), keywords(NULL), multiple(NULL), nmap(NULL),
-  map(NULL), special_lj(NULL), special_coul(NULL)
+  map(NULL), special_lj(NULL), special_coul(NULL), compute_tally(NULL)
 {
   nstyles = 0;
   
@@ -62,6 +62,7 @@ PairHybrid::~PairHybrid()
 
   delete [] special_lj;
   delete [] special_coul;
+  delete [] compute_tally;
 
   delete [] svector;
 
@@ -175,7 +176,7 @@ void PairHybrid::compute(int eflag, int vflag)
 void PairHybrid::add_tally_callback(Compute *ptr)
 {
   for (int m = 0; m < nstyles; m++)
-    styles[m]->add_tally_callback(ptr);
+    if (compute_tally[m]) styles[m]->add_tally_callback(ptr);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -183,7 +184,7 @@ void PairHybrid::add_tally_callback(Compute *ptr)
 void PairHybrid::del_tally_callback(Compute *ptr)
 {
   for (int m = 0; m < nstyles; m++)
-    styles[m]->del_tally_callback(ptr);
+    if (compute_tally[m]) styles[m]->del_tally_callback(ptr);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -270,6 +271,8 @@ void PairHybrid::settings(int narg, char **arg)
   special_lj = new double*[narg];
   special_coul = new double*[narg];
 
+  compute_tally = new int[narg];
+
   // allocate each sub-style
   // allocate uses suffix, but don't store suffix version in keywords,
   //   else syntax in coeff() will not match
@@ -289,6 +292,7 @@ void PairHybrid::settings(int narg, char **arg)
     styles[nstyles] = force->new_pair(arg[iarg],1,dummy);
     force->store_style(keywords[nstyles],arg[iarg],0);
     special_lj[nstyles] = special_coul[nstyles] = NULL;
+    compute_tally[nstyles] = 1;
 
     jarg = iarg + 1;
     while (jarg < narg && !force->pair_map->count(arg[jarg])) jarg++;
@@ -799,6 +803,20 @@ void PairHybrid::modify_params(int narg, char **arg)
       iarg += 5;
     }
 
+    // if 2nd keyword (after pair) is compute/tally:
+    // set flag to register USER-TALLY computes accordingly
+
+    if (iarg < narg && strcmp(arg[iarg],"compute/tally") == 0) {
+      if (narg < iarg+2)
+        error->all(FLERR,"Illegal pair_modify compute/tally command");
+      if (strcmp(arg[iarg+1],"yes") == 0) {
+        compute_tally[m] = 1;
+      } else if (strcmp(arg[iarg+1],"no") == 0) {
+        compute_tally[m] = 0;
+      } else error->all(FLERR,"Illegal pair_modify compute/tally command");
+      iarg += 2;
+    }
+
     // apply the remaining keywords to the base pair style itself and the
     // sub-style except for "pair" and "special".
     // the former is important for some keywords like "tail" or "compute"

src/pair_hybrid.h

@@ -72,6 +72,7 @@ class PairHybrid : public Pair {
   int ***map;                   // list of sub-styles itype,jtype points to
   double **special_lj;          // list of per style LJ exclusion factors
   double **special_coul;        // list of per style Coulomb exclusion factors
+  int *compute_tally;           // list of on/off flags for tally computes
 
   void allocate();
   void flags();