---

colvarbias_restraint_moving Class Reference

Options to change the restraint configuration over time (shared between centers and k moving). More...

#include <colvarbias_restraint.h>

Inheritance diagram for colvarbias_restraint_moving:

List of all members.

Public Methods
	colvarbias_restraint_moving (char const *key)
virtual int	init (std::string const &conf)
virtual int	update ()
virtual int	change_configuration (std::string const &)
virtual std::string const	get_state_params () const
virtual int	set_state_params (std::string const &conf)
Protected Attributes
bool	b_chg_centers
	\brief Moving target? More...
bool	b_chg_force_k
	\brief Changing force constant? More...
bool	b_decoupling
	\brief Perform decoupling of the restraint? More...
int	target_nstages
	\brief Number of stages over which to perform the change If zero, perform a continuous change. More...
int	stage
	\brief Number of current stage of the perturbation. More...
std::vector< cvm::real >	lambda_schedule
	\brief Lambda-schedule for custom varying force constant. More...
cvm::step_number	target_nsteps
	\brief Number of steps required to reach the target force constant or restraint centers. More...
cvm::step_number	first_step
	\brief Timestep at which the restraint starts moving. More...
cvm::real	acc_work
	\brief Accumulated work (computed when outputAccumulatedWork == true). More...

---

Detailed Description

Options to change the restraint configuration over time (shared between centers and k moving).

Definition at line 105 of file colvarbias_restraint.h.

---

Constructor & Destructor Documentation

colvarbias_restraint_moving::colvarbias_restraint_moving (  char const *    key )

Definition at line 182 of file colvarbias_restraint.C. References acc_work, b_chg_centers, b_chg_force_k, stage, target_nstages, and target_nsteps.

---

Member Function Documentation

virtual int colvarbias_restraint_moving::change_configuration (  std::string const &    )  [inline, virtual]

Reimplemented in colvarbias_restraint_centers_moving. Definition at line 113 of file colvarbias_restraint.h. References COLVARS_NOT_IMPLEMENTED.

std::string const colvarbias_restraint_moving::get_state_params (    )  const [virtual]

Reimplemented in colvarbias_restraint_centers_moving. Definition at line 230 of file colvarbias_restraint.C. References b_chg_centers, b_chg_force_k, and stage. Referenced by colvarbias_restraint_linear::get_state_params, colvarbias_restraint_harmonic_walls::get_state_params, and colvarbias_restraint_harmonic::get_state_params.

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

Reimplemented in colvarbias_restraint_centers_moving. Definition at line 193 of file colvarbias_restraint.C. References b_chg_centers, b_chg_force_k, COLVARS_INPUT_ERROR, conf, colvarmodule::error, colvardeps::f_cvb_output_acc_work, first_step, colvarmodule::get_error, colvarparse::get_keyval, colvardeps::get_keyval_feature, colvardeps::is_enabled, lambda_schedule, colvarmodule::step_absolute, target_nstages, and target_nsteps. Referenced by colvarbias_restraint_linear::init, colvarbias_restraint_harmonic_walls::init, colvarbias_restraint_harmonic::init, colvarbias_restraint_k_moving::init, and colvarbias_restraint_centers_moving::init.

int colvarbias_restraint_moving::set_state_params (  std::string const &    conf )  [virtual]

Reimplemented in colvarbias_restraint_centers_moving. Definition at line 245 of file colvarbias_restraint.C. References b_chg_centers, b_chg_force_k, conf, colvarparse::get_keyval, colvarparse::parse_required, colvarparse::parse_restart, and stage. Referenced by colvarbias_restraint_linear::set_state_params, colvarbias_restraint_harmonic_walls::set_state_params, and colvarbias_restraint_harmonic::set_state_params.

virtual int colvarbias_restraint_moving::update (    )  [inline, virtual]

Reimplemented in colvarbias_restraint_centers_moving. Definition at line 112 of file colvarbias_restraint.h.

---

Member Data Documentation

cvm::real colvarbias_restraint_moving::acc_work [protected]

\brief Accumulated work (computed when outputAccumulatedWork == true). Definition at line 147 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_moving, colvarbias_restraint_k_moving::get_state_params, colvarbias_restraint_centers_moving::get_state_params, colvarbias_restraint_k_moving::set_state_params, colvarbias_restraint_centers_moving::set_state_params, colvarbias_restraint_k_moving::update_acc_work, colvarbias_restraint_centers_moving::update_acc_work, colvarbias_restraint_k_moving::write_traj, and colvarbias_restraint_centers_moving::write_traj.

bool colvarbias_restraint_moving::b_chg_centers [protected]

\brief Moving target? Definition at line 121 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_centers_moving::colvarbias_restraint_centers_moving, colvarbias_restraint_moving, get_state_params, colvarbias_restraint_centers_moving::init, init, set_state_params, colvarbias_restraint_centers_moving::write_traj, and colvarbias_restraint_centers_moving::write_traj_label.

bool colvarbias_restraint_moving::b_chg_force_k [protected]

\brief Changing force constant? Definition at line 124 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_k_moving::colvarbias_restraint_k_moving, colvarbias_restraint_moving, get_state_params, colvarbias_restraint_k_moving::init, init, set_state_params, colvarbias_restraint_k_moving::write_traj, and colvarbias_restraint_k_moving::write_traj_label.

bool colvarbias_restraint_moving::b_decoupling [protected]

\brief Perform decoupling of the restraint? Definition at line 127 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_k_moving::colvarbias_restraint_k_moving, colvarbias_restraint_harmonic_walls::init, colvarbias_restraint_k_moving::init, and colvarbias_restraint_k_moving::update.

cvm::step_number colvarbias_restraint_moving::first_step [protected]

\brief Timestep at which the restraint starts moving. Definition at line 144 of file colvarbias_restraint.h. Referenced by init, colvarbias_restraint_k_moving::update, colvarbias_restraint_centers_moving::update, and colvarbias_restraint_centers_moving::update_acc_work.

std::vector<cvm::real> colvarbias_restraint_moving::lambda_schedule [protected]

\brief Lambda-schedule for custom varying force constant. Definition at line 137 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_k_moving::init, init, and colvarbias_restraint_k_moving::update.

int colvarbias_restraint_moving::stage [protected]

\brief Number of current stage of the perturbation. Definition at line 134 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_moving, get_state_params, set_state_params, colvarbias_restraint_k_moving::update, and colvarbias_restraint_centers_moving::update.

int colvarbias_restraint_moving::target_nstages [protected]

\brief Number of stages over which to perform the change If zero, perform a continuous change. Definition at line 131 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_moving, colvarbias_restraint_k_moving::init, init, colvarbias_restraint_k_moving::update, and colvarbias_restraint_centers_moving::update.

cvm::step_number colvarbias_restraint_moving::target_nsteps [protected]

\brief Number of steps required to reach the target force constant or restraint centers. Definition at line 141 of file colvarbias_restraint.h. Referenced by colvarbias_restraint_moving, init, colvarbias_restraint_k_moving::update, colvarbias_restraint_centers_moving::update, and colvarbias_restraint_centers_moving::update_acc_work.

---

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

• colvarbias_restraint.h
• colvarbias_restraint.C

---