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colvarbias_abf Class Reference

ABF bias. More...

#include <colvarbias_abf.h>

Inheritance diagram for colvarbias_abf:

colvarbias colvarparse colvardeps colvarparams 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...


Detailed Description

ABF bias.

Definition at line 27 of file colvarbias_abf.h.


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.


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.


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