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colvar::spin_angle Class Reference

\brief Colvar component: angle of rotation around a predefined axis (colvarvalue::type_scalar type, range [-PI:PI]). More...

#include <colvarcomp.h>

Inheritance diagram for colvar::spin_angle:

List of all members.

Public Methods
	spin_angle (std::string const &conf)
	spin_angle ()
virtual int	init (std::string const &conf)
	An init function should be defined for every class inheriting from cvc Parameters: conf  Contents of the configuration file pertaining to this cvc. More...
virtual	~spin_angle ()
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 handle the 2*PI periodicity. More...
virtual colvarvalue	dist2_lgrad (colvarvalue const &x1, colvarvalue const &x2) const
	Redefined to handle the 2*PI periodicity. More...
virtual colvarvalue	dist2_rgrad (colvarvalue const &x1, colvarvalue const &x2) const
	Redefined to handle the 2*PI periodicity. More...
virtual void	wrap (colvarvalue &x_unwrapped) const
	Redefined to handle the 2*PI periodicity. More...
Protected Attributes
cvm::rvector	axis

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Detailed Description

\brief Colvar component: angle of rotation around a predefined axis (colvarvalue::type_scalar type, range [-PI:PI]).

Definition at line 1325 of file colvarcomp.h.

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Constructor & Destructor Documentation

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

colvar::spin_angle::spin_angle (    )

Definition at line 360 of file colvarcomp_rotations.C. References colvardeps::enable, colvardeps::f_cvc_explicit_gradient, colvardeps::f_cvc_periodic, colvar::cvc::period, colvar::cvc::set_function_type, colvarvalue::type, colvarvalue::type_scalar, and colvar::cvc::x.

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

Definition at line 1337 of file colvarcomp.h.

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Member Function Documentation

void colvar::spin_angle::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::orientation. Definition at line 395 of file colvarcomp_rotations.C. References colvar::orientation::atoms, force, and colvarvalue::real_value.

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

\brief Calculate the atomic gradients, to be reused later in order to apply forces. Reimplemented from colvar::orientation. Definition at line 382 of file colvarcomp_rotations.C. References colvar::orientation::atoms, and colvar::orientation::rot.

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

\brief Calculate the variable. Reimplemented from colvar::orientation. Definition at line 371 of file colvarcomp_rotations.C. References colvar::orientation::atoms, colvar::orientation::atoms_cog, colvarvalue::real_value, colvar::orientation::ref_pos, colvar::orientation::rot, wrap, and colvar::cvc::x.

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

Redefined to handle the 2*PI periodicity. Reimplemented from colvar::orientation. Definition at line 405 of file colvarcomp_rotations.C. References colvarvalue::real_value.

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

Redefined to handle the 2*PI periodicity. Reimplemented from colvar::orientation. Definition at line 414 of file colvarcomp_rotations.C. References colvarvalue::real_value.

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

Redefined to handle the 2*PI periodicity. Reimplemented from colvar::orientation. Definition at line 423 of file colvarcomp_rotations.C. References colvarvalue::real_value.

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

An init function should be defined for every class inheriting from cvc Parameters: conf  Contents of the configuration file pertaining to this cvc. Reimplemented from colvar::orientation. Definition at line 344 of file colvarcomp_rotations.C. References conf, colvarparse::get_keyval, and colvarmodule::log.

void colvar::spin_angle::wrap (  colvarvalue &    x_unwrapped )  const [virtual]

Redefined to handle the 2*PI periodicity. Reimplemented from colvar::cvc. Definition at line 432 of file colvarcomp_rotations.C. References colvarvalue::real_value, and colvar::cvc::wrap_center. Referenced by calc_value.

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Member Data Documentation

cvm::rvector colvar::spin_angle::axis [protected]

Definition at line 1330 of file colvarcomp.h.

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

• colvarcomp.h
• colvarcomp_rotations.C

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