---

colvar::distance_dir Class Reference

\brief Colvar component: distance unit vector (direction) between centers of mass of two groups (colvarvalue::type_unit3vector type, range [-1:1]x[-1:1]x[-1:1]). More...

#include <colvarcomp.h>

Inheritance diagram for colvar::distance_dir:

List of all members.

Public Methods
	distance_dir (std::string const &conf)
	distance_dir ()
virtual	~distance_dir ()
virtual void	calc_value ()
	\brief Calculate the variable. More...
virtual void	calc_gradients ()
	\brief Calculate the atomic gradients, to be reused later in order to apply forces. More...
virtual void	apply_force (colvarvalue const &force)
	\brief Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function) Note: multiple calls to this function within the same simulation step will add the forces altogether Parameters: cvforce  The collective variable force, usually coming from the biases and eventually manipulated by the parent colvar object. More...
virtual cvm::real	dist2 (colvarvalue const &x1, colvarvalue const &x2) const
	Redefined to override the distance ones. More...
virtual colvarvalue	dist2_lgrad (colvarvalue const &x1, colvarvalue const &x2) const
	Redefined to override the distance ones. More...
virtual colvarvalue	dist2_rgrad (colvarvalue const &x1, colvarvalue const &x2) const
	Redefined to override the distance ones. More...

---

Detailed Description

\brief Colvar component: distance unit vector (direction) between centers of mass of two groups (colvarvalue::type_unit3vector type, range [-1:1]x[-1:1]x[-1:1]).

Definition at line 408 of file colvarcomp.h.

---

Constructor & Destructor Documentation

colvar::distance_dir::distance_dir (  std::string const &    conf )

colvar::distance_dir::distance_dir (    )

Definition at line 492 of file colvarcomp_distances.C. References colvardeps::disable, colvardeps::enable, colvardeps::f_cvc_com_based, colvardeps::f_cvc_explicit_gradient, colvar::cvc::set_function_type, colvarvalue::type, colvarvalue::type_unit3vector, and colvar::cvc::x.

virtual colvar::distance_dir::~distance_dir (    )  [inline, virtual]

Definition at line 414 of file colvarcomp.h.

---

Member Function Documentation

void colvar::distance_dir::apply_force (  colvarvalue const &    force )  [virtual]

\brief Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function) Note: multiple calls to this function within the same simulation step will add the forces altogether Parameters: cvforce  The collective variable force, usually coming from the biases and eventually manipulated by the parent colvar object. Reimplemented from colvar::distance. Definition at line 524 of file colvarcomp_distances.C. References force, colvar::distance::group1, colvar::distance::group2, colvarvalue::rvector_value, and colvar::cvc::x.

void colvar::distance_dir::calc_gradients (    )  [virtual]

\brief Calculate the atomic gradients, to be reused later in order to apply forces. Reimplemented from colvar::distance. Definition at line 514 of file colvarcomp_distances.C.

void colvar::distance_dir::calc_value (    )  [virtual]

\brief Calculate the variable. Reimplemented from colvar::distance. Definition at line 502 of file colvarcomp_distances.C. References colvar::distance::dist_v, colvardeps::f_cvc_pbc_minimum_image, colvar::distance::group1, colvar::distance::group2, colvardeps::is_enabled, colvarmodule::position_distance, colvarvalue::rvector_value, and colvar::cvc::x.

cvm::real colvar::distance_dir::dist2 (  colvarvalue const &    x1, colvarvalue const &    x2 )  const [virtual]

Redefined to override the distance ones. Reimplemented from colvar::distance. Definition at line 538 of file colvarcomp_distances.C. References colvarvalue::rvector_value.

colvarvalue colvar::distance_dir::dist2_lgrad (  colvarvalue const &    x1, colvarvalue const &    x2 )  const [virtual]

Redefined to override the distance ones. Reimplemented from colvar::distance. Definition at line 545 of file colvarcomp_distances.C. References colvarvalue::rvector_value, and colvarvalue::type_unit3vectorderiv.

colvarvalue colvar::distance_dir::dist2_rgrad (  colvarvalue const &    x1, colvarvalue const &    x2 )  const [virtual]

Redefined to override the distance ones. Reimplemented from colvar::distance. Definition at line 552 of file colvarcomp_distances.C. References colvarvalue::rvector_value, and colvarvalue::type_unit3vectorderiv.

---

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

• colvarcomp.h
• colvarcomp_distances.C

---