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colvarcomp_alchlambda.C

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// -*- 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)
{
  set_function_type("alchLambda");

  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

  // Include any force due to bias on Flambda
  ft.real_value += cvm::proxy->indirect_lambda_biasing_force;
  cvm::proxy->indirect_lambda_biasing_force = 0.0;
}


void colvar::alch_lambda::calc_gradients()
{
}


void colvar::alch_lambda::apply_force(colvarvalue const & /* force */)
{
  // new value will be cached and sent at end of timestep
  cvm::proxy->set_alch_lambda(x.real_value);
}

simple_scalar_dist_functions(alch_lambda)



colvar::alch_Flambda::alch_Flambda(std::string const &conf)
  : cvc(conf)
{
  set_function_type("alch_Flambda");

  disable(f_cvc_explicit_gradient);
  disable(f_cvc_gradient);

  x.type(colvarvalue::type_scalar);
}


void colvar::alch_Flambda::calc_value()
{
  // Special workflow:
  // at the beginning of the timestep we get a force instead of calculating the value

  // Query initial value from back-end
  cvm::proxy->get_dE_dlambda(&x.real_value);
  x.real_value *= -1.0; // Energy derivative to force
}


void colvar::alch_Flambda::calc_gradients()
{
}


void colvar::alch_Flambda::apply_force(colvarvalue const &force)
{
  // Convert force on Flambda to force on dE/dlambda
  cvm::real f = -1.0 * force.real_value;
  // Send scalar force to back-end, which will distribute it onto atoms
  cvm::proxy->apply_force_dE_dlambda(&f);

  // Propagate force on Flambda to lambda internally
  cvm::real d2E_dlambda2;
  cvm::proxy->get_d2E_dlambda2(&d2E_dlambda2);

  // This accumulates a force, it needs to be zeroed when taken into account by lambda
  cvm::proxy->indirect_lambda_biasing_force += d2E_dlambda2 * f;
}

simple_scalar_dist_functions(alch_Flambda)

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