Update Colvars to version 2021-08-03

lib/colvars/colvarcomp_alchlambda.cpp

@@ -0,0 +1,56 @@
+// -*- c++ -*-
+
+// This file is part of the Collective Variables module (Colvars).
+// The original version of Colvars and its updates are located at:
+// https://github.com/Colvars/colvars
+// Please update all Colvars source files before making any changes.
+// If you wish to distribute your changes, please submit them to the
+// Colvars repository at GitHub.
+
+
+#include <algorithm>
+
+#include "colvarmodule.h"
+#include "colvarvalue.h"
+#include "colvarparse.h"
+#include "colvar.h"
+#include "colvarcomp.h"
+
+
+colvar::alch_lambda::alch_lambda(std::string const &conf)
+  : cvc(conf)
+{
+  function_type = "alch_lambda";
+
+  disable(f_cvc_explicit_gradient);
+  disable(f_cvc_gradient);
+
+  x.type(colvarvalue::type_scalar);
+  // Query initial value from back-end
+  cvm::proxy->get_alch_lambda(&x.real_value);
+}
+
+
+void colvar::alch_lambda::calc_value()
+{
+  // Special workflow:
+  // at the beginning of the timestep we get a force instead of calculating the value
+
+  cvm::proxy->get_dE_dLambda(&ft.real_value);
+  ft.real_value *= -1.0; // Energy derivative to force
+}
+
+
+void colvar::alch_lambda::calc_gradients()
+{
+}
+
+
+void colvar::alch_lambda::apply_force(colvarvalue const &force)
+{
+  // Special workflow:
+  // at the end of the time step we send a new value
+  cvm::proxy->set_alch_lambda(&x.real_value);
+}
+
+simple_scalar_dist_functions(alch_lambda)