Control when hills are added at the same step in metadynamics

Colvars · May 2, 2023 · ffb677b · ffb677b
1 parent 6e7559f
commit ffb677b
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Showing 2 changed files with 16 additions and 7 deletions.
diff --git a/src/colvarbias_meta.cpp b/src/colvarbias_meta.cpp
@@ -739,9 +739,17 @@ int colvarbias_meta::clear_state_data()
 // **********************************************************************
 
 std::list<colvarbias_meta::hill>::const_iterator
-colvarbias_meta::add_hill(colvarbias_meta::hill const &h)
+colvarbias_meta::add_hill(colvarbias_meta::hill const &h,
+                          bool check_same_step)
 {
   hill_iter const hills_end = hills.end();
+  if (hills.size()) {
+    if (hills.end()->it == h.it && check_same_step) {
+      // Prevent adding multiple hills from repeated calls to update()
+      return hills.end();
+    }
+  }
+
   hills.push_back(h);
   if (new_hills_begin == hills_end) {
     // if new_hills_begin is unset, set it for the first time
@@ -902,12 +910,12 @@ int colvarbias_meta::reflect_hill_multid(cvm::real const &h_scale)
 
                    case single_replica:
 
-                     add_hill(hill(cvm::step_absolute(), hill_weight*h_scale, curr_cv_values, colvar_sigmas));
+                     add_hill(hill(cvm::step_absolute(), hill_weight*h_scale, curr_cv_values, colvar_sigmas), false);
 
                      break;
 
                    case multiple_replicas:
-                     add_hill(hill(cvm::step_absolute(), hill_weight*h_scale, curr_cv_values, colvar_sigmas, replica_id));
+                     add_hill(hill(cvm::step_absolute(), hill_weight*h_scale, curr_cv_values, colvar_sigmas, replica_id), false);
                      std::ostream &replica_hills_os =
                        cvm::proxy->output_stream(replica_hills_file);
                      if (replica_hills_os) {

diff --git a/src/colvarbias_meta.h b/src/colvarbias_meta.h
@@ -112,10 +112,11 @@ class colvarbias_meta
   /// Read a hill from a file
   std::istream & read_hill(std::istream &is);
 
-  /// \brief Add a new hill; if a .hills trajectory is written,
-  /// write it there; if there is more than one replica, communicate
-  /// it to the others
-  std::list<hill>::const_iterator add_hill(hill const &h);
+  /// Add a new hill (also outputs to .hills trajectory if open)
+  /// \param h New Gaussian hill object
+  /// \param check_same_step Check if a hill was just added
+  std::list<hill>::const_iterator add_hill(hill const &h,
+                                           bool check_same_step = true);
 
   /// \brief Remove a previously saved hill (returns an iterator for
   /// the next hill in the list)