Added interval vectors as argument of project hills function. This fi…

…xes the seg fault when using multiple replicas
Colvars · Oct 13, 2023 · 1585fa0 · 1585fa0
1 parent ee96944
commit 1585fa0
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Showing 2 changed files with 21 additions and 9 deletions.
diff --git a/src/colvarbias_meta.cpp b/src/colvarbias_meta.cpp
@@ -1197,7 +1197,9 @@ int colvarbias_meta::update_grid_data()
   if ((cvm::step_absolute() % grids_freq) == 0) {
     // map the most recent gaussians to the grids
     project_hills(new_hills_begin, hills.end(),
-                  hills_energy,    hills_energy_gradients);
+                  hills_energy,    hills_energy_gradients,
+                  which_int_llimit_cv, which_int_ulimit_cv,
+                  interval_llimit, interval_ulimit);
     new_hills_begin = hills.end();
 
     // TODO: we may want to condense all into one replicas array,
@@ -1207,7 +1209,9 @@ int colvarbias_meta::update_grid_data()
         replicas[ir]->project_hills(replicas[ir]->new_hills_begin,
                                     replicas[ir]->hills.end(),
                                     replicas[ir]->hills_energy,
-                                    replicas[ir]->hills_energy_gradients);
+                                    replicas[ir]->hills_energy_gradients,
+                                    which_int_llimit_cv, which_int_ulimit_cv,
+                                    interval_llimit, interval_ulimit);
         replicas[ir]->new_hills_begin = replicas[ir]->hills.end();
       }
     }
@@ -1489,6 +1493,10 @@ void colvarbias_meta::project_hills(colvarbias_meta::hill_iter  h_first,
                                     colvarbias_meta::hill_iter  h_last,
                                     colvar_grid_scalar         *he,
                                     colvar_grid_gradient       *hg,
+                                    std::vector<int> const &w_int_llimit_cv, 
+                                    std::vector<int> const &w_int_ulimit_cv,
+                                    std::vector<cvm::real> const &int_llimit, 
+                                    std::vector<cvm::real> const &int_ulimit,
                                     bool print_progress)
 {
   if (cvm::debug())
@@ -1522,17 +1530,17 @@ void colvarbias_meta::project_hills(colvarbias_meta::hill_iter  h_first,
       for (i = 0; i < num_variables(); i++) {
         add_force[i]=true;
         new_colvar_values[i] = he->bin_to_value_scalar(he_ix[i], i);
-        ii=which_int_llimit_cv[i];
+        ii=w_int_llimit_cv[i];
         if (ii>-1 ){
-          if ( new_colvar_values[i]<interval_llimit[ii] ) {
-            new_colvar_values[i]=interval_llimit[ii];
+          if ( new_colvar_values[i]<int_llimit[ii] ) {
+            new_colvar_values[i]=int_llimit[ii];
             add_force[i]=false;
           }
         }
-        ii=which_int_ulimit_cv[i];
+        ii=w_int_ulimit_cv[i];
         if (ii>-1){
-          if( new_colvar_values[i]>interval_ulimit[ii] ) {
-            new_colvar_values[i]=interval_ulimit[ii];
+          if( new_colvar_values[i]>int_ulimit[ii] ) {
+            new_colvar_values[i]=int_ulimit[ii];
             add_force[i]=false;
           }
         }
@@ -2089,7 +2097,9 @@ void colvarbias_meta::rebin_grids_after_restart()
       cvm::log("Rebinning the energy and forces grids from "+
                cvm::to_str(hills.size())+" hills (this may take a while)...\n");
       project_hills(hills.begin(), hills.end(),
-                    new_hills_energy, new_hills_energy_gradients, true);
+                    new_hills_energy, new_hills_energy_gradients,
+                    which_int_llimit_cv, which_int_ulimit_cv, 
+                    interval_llimit, interval_ulimit, true);
       cvm::log("rebinning done.\n");
 
     } else {

diff --git a/src/colvarbias_meta.h b/src/colvarbias_meta.h
@@ -279,6 +279,8 @@ class colvarbias_meta
   /// \brief Project the selected hills onto grids
   void project_hills(hill_iter h_first, hill_iter h_last,
                       colvar_grid_scalar *ge, colvar_grid_gradient *gf,
+                      std::vector<int> const &w_int_llimit_cv, std::vector<int> const &w_int_ulimit_cv,
+                      std::vector<cvm::real> const &int_llimit, std::vector<cvm::real> const &int_ulimit,              
                       bool print_progress = false);