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colvarbias_abf Class Reference

ABF bias. More...

#include <colvarbias_abf.h>

Inheritance diagram for colvarbias_abf:

List of all members.

Public Methods
	colvarbias_abf (char const *key)
	Constructor for ABF bias. More...
virtual int	init (std::string const &conf)
	Initializer for ABF bias. More...
virtual	~colvarbias_abf ()
	Default destructor for ABF bias. More...
virtual int	update ()
	Per-timestep update of ABF bias. More...

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Detailed Description

ABF bias.

Definition at line 27 of file colvarbias_abf.h.

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Constructor & Destructor Documentation

colvarbias_abf::colvarbias_abf (  char const *    key )

Constructor for ABF bias. Definition at line 17 of file colvarbias_abf.C. References colvardeps::f_cvb_step_zero_data, colvardeps::feature_states, colvarmodule::main, NULL, colvarmodule::proxy, and colvarproxy_system::total_forces_same_step.

colvarbias_abf::~colvarbias_abf (    )  [virtual]

Default destructor for ABF bias. Definition at line 291 of file colvarbias_abf.C. References NULL.

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Member Function Documentation

int colvarbias_abf::init (  std::string const &    conf )  [virtual]

Initializer for ABF bias. Reimplemented from colvarbias. Definition at line 41 of file colvarbias_abf.C. References colvarmodule::cite_feature, colvarbias::colvars, COLVARS_ERROR, COLVARS_INPUT_ERROR, COLVARS_NOT_IMPLEMENTED, conf, colvarmodule::debug, colvardeps::description, colvardeps::enable, colvarmodule::error, colvardeps::f_cv_extended_Lagrangian, colvardeps::f_cv_external, colvardeps::f_cv_grid, colvardeps::f_cv_hide_Jacobian, colvardeps::f_cvb_apply_force, colvardeps::f_cvb_calc_pmf, colvardeps::f_cvb_get_total_force, colvardeps::f_cvb_history_dependent, colvardeps::f_cvb_scalar_variables, colvarmodule::get_error, colvarparse::get_keyval, colvardeps::get_keyval_feature, colvardeps::get_time_step_factor, colvar_grid< size_t >::has_parent_data, colvarbias::init, colvardeps::is_enabled, colvarmodule::log, colvarmodule::main, colvarproxy_replicas::num_replicas, colvarbias::num_variables, colvarbias::output_freq, colvarparse::parse_silent, colvarmodule::proxy, colvarproxy_replicas::replica_enabled, colvar_grid< cvm::real >::request_actual_value, colvar_grid< size_t >::request_actual_value, colvar_grid_gradient::samples, integrate_potential::set_div, colvarproxy::simulation_running, colvarproxy_system::target_temperature, colvardeps::time_step_factor, and colvarvalue::type_scalar.

int colvarbias_abf::update (    )  [virtual]

Per-timestep update of ABF bias. Reimplemented from colvarbias. Definition at line 351 of file colvarbias_abf.C. References colvar_grid_gradient::acc_force, colvar_grid_gradient::average, colvarbias::calc_energy, colvarbias::colvar_forces, colvarbias::colvars, colvar_grid< size_t >::copy_grid, colvar_grid< cvm::real >::copy_grid, colvar_grid< size_t >::current_bin_scalar, colvarmodule::debug, colvardeps::f_cvb_apply_force, colvardeps::f_cvb_calc_pmf, colvardeps::f_cvb_step_zero_data, colvar_grid< size_t >::index_ok, integrate_potential::integrate, colvardeps::is_enabled, colvarmodule::log, colvarmodule::main, colvarbias::name, NULL, colvarmodule::num_biases_feature, colvarbias::num_variables, colvarmodule::output_prefix, colvarmodule::real, colvarbias::replica_share, integrate_potential::set_zero_minimum, colvarmodule::step_absolute, colvarmodule::step_relative, UIestimator::UIestimator::update, integrate_potential::update_div_neighbors, UIestimator::UIestimator::update_output_filename, colvar_grid< size_t >::value, colvar_grid_scalar::vector_gradient_finite_diff, and colvar_grid_gradient::vector_value.

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The documentation for this class was generated from the following files:

• colvarbias_abf.h
• colvarbias_abf.C

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