Add function to report when biases need to communicate with replicas

Colvars · Dec 1, 2023 · 50d3b7d · 50d3b7d
1 parent 57e01e0
commit 50d3b7d
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Showing 6 changed files with 28 additions and 3 deletions.
diff --git a/src/colvarbias.cpp b/src/colvarbias.cpp
@@ -447,12 +447,18 @@ int colvarbias::bin_count(int /* bin_index */)
   cvm::error("Error: bin_count() not implemented.\n");
   return COLVARS_NOT_IMPLEMENTED;
 }
+
 int colvarbias::replica_share()
 {
   cvm::error("Error: replica_share() not implemented.\n");
   return COLVARS_NOT_IMPLEMENTED;
 }
 
+size_t colvarbias::replica_share_freq() const
+{
+  return 0;
+}
+
 
 std::string const colvarbias::get_state_params() const
 {

diff --git a/src/colvarbias.h b/src/colvarbias.h
@@ -93,9 +93,13 @@ class colvarbias
   //// Give the count at a given bin index.
   // FIXME this is currently 1D only
   virtual int bin_count(int bin_index);
+
   //// Share information between replicas, whatever it may be.
   virtual int replica_share();
 
+  /// Report the frequency at which this bias needs to communicate with replicas
+  virtual size_t replica_share_freq() const;
+
   /// Perform analysis tasks
   virtual void analyze() {}
 

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
@@ -599,6 +599,12 @@ int colvarbias_abf::replica_share() {
 }
 
 
+size_t colvarbias_abf::replica_share_freq() const
+{
+  return shared_freq;
+}
+
+
 template <class T> int colvarbias_abf::write_grid_to_file(T const *grid,
                                                           std::string const &filename,
                                                           bool close) {

diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
@@ -133,9 +133,12 @@ class colvarbias_abf : public colvarbias {
   bool    shared_on;
   size_t  shared_freq;
   cvm::step_number shared_last_step;
+
   // Share between replicas -- may be called independently of update
   virtual int replica_share();
 
+  virtual size_t replica_share_freq() const;
+
   // Store the last set for shared ABF
   colvar_grid_gradient  *last_gradients;
   colvar_grid_count     *last_samples;

diff --git a/src/colvarbias_meta.cpp b/src/colvarbias_meta.cpp
@@ -64,7 +64,6 @@ colvarbias_meta::colvarbias_meta(char const *key)
 
   ebmeta_equil_steps = 0L;
 
-  replica_update_freq = 0;
   replica_id.clear();
 }
 
@@ -985,9 +984,9 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter  h_first
 int colvarbias_meta::replica_share()
 {
   int error_code = COLVARS_OK;
-  colvarproxy *proxy = cvm::proxy;
   // sync with the other replicas (if needed)
   if (comm == multiple_replicas) {
+    colvarproxy *proxy = cvm::main()->proxy;
     // reread the replicas registry
     error_code |= update_replicas_registry();
     // empty the output buffer
@@ -998,6 +997,12 @@ int colvarbias_meta::replica_share()
 }
 
 
+size_t colvarbias_meta::replica_share_freq() const
+{
+  return replica_update_freq;
+}
+
+
 int colvarbias_meta::update_replicas_registry()
 {
   int error_code = COLVARS_OK;

diff --git a/src/colvarbias_meta.h b/src/colvarbias_meta.h
@@ -52,6 +52,7 @@ class colvarbias_meta
   virtual int update_bias();
   virtual int update_grid_data();
   virtual int replica_share();
+  virtual size_t replica_share_freq();
 
   virtual int calc_energy(std::vector<colvarvalue> const *values);
   virtual int calc_forces(std::vector<colvarvalue> const *values);
@@ -261,7 +262,7 @@ class colvarbias_meta
   std::vector<colvarbias_meta *> replicas;
 
   /// \brief Frequency at which data the "mirror" biases are updated
-  size_t                 replica_update_freq;
+  size_t replica_update_freq = 0;
 
   /// List of replicas (and their output list files): contents are
   /// copied into replicas_registry for convenience