git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8352 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_atom_molecule.cpp

@@ -267,6 +267,7 @@ void ComputeAtomMolecule::compute_array()
     }
   }
 
+  if (array)
     MPI_Allreduce(&aone[0][0],&array[0][0],nvalues*nmolecules,
                   MPI_DOUBLE,MPI_SUM,world);
 }
@@ -296,7 +297,8 @@ void ComputeAtomMolecule::compute_one(int m)
       peratom = compute->vector_atom;
       nstride = 1;
     } else {
-      peratom = &compute->array_atom[0][aidx-1];
+      if (compute->array_atom) peratom = &compute->array_atom[0][aidx-1];
+      else peratom = NULL;
       nstride = compute->size_array_cols;
     }
 

src/fix_ave_histo.cpp

@@ -627,6 +627,7 @@ void FixAveHisto::end_of_step()
             compute->compute_array();
             compute->invoked_flag |= INVOKED_ARRAY;
           }
+          if (compute->array)
             bin_vector(compute->size_array_rows,&compute->array[0][j-1],
                        compute->size_array_cols);
         }
@@ -638,7 +639,7 @@ void FixAveHisto::end_of_step()
         }
         if (j == 0)
           bin_atoms(compute->vector_atom,1);
-        else
+        else if (compute->array_atom)
           bin_atoms(compute->array_atom[j-1],
                     compute->size_peratom_cols);
 
@@ -649,7 +650,7 @@ void FixAveHisto::end_of_step()
         }
         if (j == 0)
           bin_vector(compute->size_local_rows,compute->vector_local,1);
-        else
+        else if (compute->array_local)
           bin_vector(compute->size_local_rows,&compute->array_local[0][j-1],
                      compute->size_local_cols);
       }
@@ -675,11 +676,12 @@ void FixAveHisto::end_of_step()
 
       } else if (kind == PERATOM) {
         if (j == 0) bin_atoms(fix->vector_atom,1);
-        else bin_atoms(fix->array_atom[j-1],fix->size_peratom_cols);
+        else if (fix->array_atom)
+          bin_atoms(fix->array_atom[j-1],fix->size_peratom_cols);
 
       } else if (kind == LOCAL) {
         if (j == 0) bin_vector(fix->size_local_rows,fix->vector_local,1);
-        else
+        else if (fix->array_local)
           bin_vector(fix->size_local_rows,&fix->array_local[0][j-1],
                      fix->size_local_cols);
       }

src/variable.cpp

@@ -871,6 +871,7 @@ double Variable::evaluate(char *str, Tree **tree)
             compute->invoked_flag |= INVOKED_PERATOM;
           }
 
+          if (compute->array_atom)
             peratom2global(1,NULL,&compute->array_atom[0][index2-1],
                            compute->size_peratom_cols,index1,
                            tree,treestack,ntreestack,argstack,nargstack);
@@ -921,7 +922,10 @@ double Variable::evaluate(char *str, Tree **tree)
 
           Tree *newtree = new Tree();
           newtree->type = ATOMARRAY;
+          if (compute->array_atom)
             newtree->array = &compute->array_atom[0][index1-1];
+          else 
+            newtree->array = NULL;
           newtree->nstride = compute->size_peratom_cols;
           newtree->left = newtree->middle = newtree->right = NULL;
           treestack[ntreestack++] = newtree;
@@ -1048,6 +1052,7 @@ double Variable::evaluate(char *str, Tree **tree)
               update->ntimestep % fix->peratom_freq)
             error->all(FLERR,"Fix in variable not computed at compatible time");
 
+          if (fix->array_atom)
             peratom2global(1,NULL,&fix->array_atom[0][index2-1],
                            fix->size_peratom_cols,index1,
                            tree,treestack,ntreestack,argstack,nargstack);
@@ -1086,7 +1091,10 @@ double Variable::evaluate(char *str, Tree **tree)
 
           Tree *newtree = new Tree();
           newtree->type = ATOMARRAY;
+          if (fix->array_atom)
             newtree->array = &fix->array_atom[0][index1-1];
+          else 
+            newtree->array = NULL;
           newtree->nstride = fix->size_peratom_cols;
           newtree->left = newtree->middle = newtree->right = NULL;
           treestack[ntreestack++] = newtree;
@@ -2883,7 +2891,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
                      "is accessed out-of-range");
         if (update->whichflag == 0) {
           if (compute->invoked_array != update->ntimestep)
-            error->all(FLERR,"Compute used in variable between runs is not current");
+            error->all(FLERR,
+                       "Compute used in variable between runs is not current");
         } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
           compute->compute_array();
           compute->invoked_flag |= INVOKED_ARRAY;
@@ -2910,7 +2919,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
         nstride = 1;
       } else if (index && fix->array_flag) {
         if (index > fix->size_array_cols)
-          error->all(FLERR,"Variable formula fix array is accessed out-of-range");
+          error->all(FLERR,
+                     "Variable formula fix array is accessed out-of-range");
         if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
           error->all(FLERR,"Fix in variable not computed at compatible time");
         nvec = fix->size_array_rows;
@@ -2925,8 +2935,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
     if (compute) {
       double *vec;
-      if (index) vec = &compute->array[0][index-1];
+      if (index) {
-      else vec = compute->vector;
+        if (compute->array) vec = &compute->array[0][index-1];
+        else vec = NULL;
+      } else vec = compute->vector;
 
       int j = 0;
       for (int i = 0; i < nvec; i++) {