Createe abf::setup_output() for consistency

Colvars · Apr 12, 2024 · f99c2a0 · f99c2a0
1 parent 2c21cf5
commit f99c2a0
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Showing 3 changed files with 16 additions and 12 deletions.
diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
@@ -413,15 +413,6 @@ int colvarbias_abf::update()
   // *********************************
 
 
-  // update the output prefix; TODO: move later to setup_output() function
-  if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) {
-    // This is the only bias computing PMFs
-    output_prefix = cvm::output_prefix();
-  } else {
-    output_prefix = cvm::output_prefix() + "." + this->name;
-  }
-
-
   // Prepare for the first sharing.
   if (shared_last_step < 0) {
     // Copy the current gradient and count values into last.
@@ -440,7 +431,6 @@ int colvarbias_abf::update()
       x[i] = colvars[i]->actual_value();
       y[i] = colvars[i]->value();
     }
-    eabf_UI.update_output_filename(output_prefix);
     eabf_UI.update(cvm::step_absolute(), x, y);
   }
 
@@ -738,6 +728,20 @@ size_t colvarbias_abf::replica_share_freq() const
   return shared_freq;
 }
 
+int colvarbias_abf::setup_output()
+{
+  // update the output prefix
+  if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) {
+    // This is the only bias computing PMFs
+    output_prefix = cvm::output_prefix();
+  } else {
+    output_prefix = cvm::output_prefix() + "." + this->name;
+  }
+  if (b_UI_estimator)
+    eabf_UI.update_output_filename(output_prefix);
+
+  return COLVARS_OK;
+}
 
 template <class T> int colvarbias_abf::write_grid_to_file(T const *grid,
                                                           std::string const &filename,

diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
@@ -37,6 +37,7 @@ class colvarbias_abf : public colvarbias {
   ~colvarbias_abf() override;
   /// Per-timestep update of ABF bias
   int update() override;
+  int setup_output() override;
 
 private:
 

diff --git a/src/colvarscript_commands.h b/src/colvarscript_commands.h
@@ -577,8 +577,7 @@ CVSCRIPT(cv_save,
            cvm::state_file_prefix(script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)));
          int error_code = script->proxy()->set_output_prefix(prefix);
          error_code |= script->module()->setup_output();
-         error_code |= script->module()->write_restart_file(prefix+
-                                                            ".colvars.state");
+         error_code |= script->module()->write_restart_file(prefix + ".colvars.state");
          error_code |= script->module()->write_output_files();
          return error_code;
          )