Main Page   Namespace List   Class Hierarchy   Alphabetical List   Compound List   File List   Namespace Members   Compound Members   File Members   Related Pages  

colvarbias_restraint_centers Class Reference

Definition and parsing of the restraint centers. More...

#include <colvarbias_restraint.h>

Inheritance diagram for colvarbias_restraint_centers:

colvarbias_restraint colvarbias colvarbias_ti colvarparse colvardeps colvarbias colvarparams colvarparse colvardeps colvarparams colvarbias_restraint_centers_moving colvarbias_restraint_harmonic colvarbias_restraint_linear List of all members.

Public Methods

 colvarbias_restraint_centers (char const *key)
virtual int init (std::string const &conf)
 \brief Parse config string and (re)initialize. More...

virtual int change_configuration (std::string const &conf)
 Load new configuration - force constant and/or centers only. More...


Protected Attributes

std::vector< colvarvaluecolvar_centers
 \brief Restraint centers. More...


Detailed Description

Definition and parsing of the restraint centers.

Definition at line 68 of file colvarbias_restraint.h.


Constructor & Destructor Documentation

colvarbias_restraint_centers::colvarbias_restraint_centers char const *    key
 

Definition at line 96 of file colvarbias_restraint.C.


Member Function Documentation

int colvarbias_restraint_centers::change_configuration std::string const &    conf [virtual]
 

Load new configuration - force constant and/or centers only.

Reimplemented from colvarbias_restraint.

Reimplemented in colvarbias_restraint_centers_moving.

Definition at line 142 of file colvarbias_restraint.C.

References colvar_centers, conf, colvarparse::get_keyval, colvarbias::num_variables, and colvarbias::variables.

Referenced by colvarbias_restraint_harmonic::change_configuration.

int colvarbias_restraint_centers::init std::string const &    conf [virtual]
 

\brief Parse config string and (re)initialize.

Reimplemented from colvarbias_restraint.

Reimplemented in colvarbias_restraint_centers_moving.

Definition at line 102 of file colvarbias_restraint.C.

References colvar_centers, COLVARS_INPUT_ERROR, conf, colvarmodule::debug, colvarmodule::error, colvarparse::get_keyval, colvarmodule::log, colvarbias::num_variables, and colvarbias::variables.

Referenced by colvarbias_restraint_centers_moving::init.


Member Data Documentation

std::vector<colvarvalue> colvarbias_restraint_centers::colvar_centers [protected]
 

\brief Restraint centers.

Definition at line 80 of file colvarbias_restraint.h.

Referenced by change_configuration, colvarbias_restraint_linear::d_restraint_potential_dk, colvarbias_restraint_harmonic::d_restraint_potential_dk, colvarbias_restraint_harmonic::energy_difference, colvarbias_restraint_centers_moving::get_state_params, colvarbias_restraint_centers_moving::init, init, colvarbias_restraint_harmonic::restraint_force, colvarbias_restraint_linear::restraint_potential, colvarbias_restraint_harmonic::restraint_potential, colvarbias_restraint_centers_moving::set_state_params, colvarbias_restraint_centers_moving::update, colvarbias_restraint_centers_moving::update_centers, and colvarbias_restraint_centers_moving::write_traj.


The documentation for this class was generated from the following files:
Generated on Fri Mar 29 02:47:27 2024 for VMD (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002