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colvar::polar_theta Class Reference

\brief Colvar component: polar coordinate theta of a group (colvarvalue::type_scalar type, range [0:180]). More...

#include <colvarcomp.h>

Inheritance diagram for colvar::polar_theta:

List of all members.

Public Methods
	polar_theta (std::string const &conf)
	polar_theta ()
virtual	~polar_theta ()
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...
Protected Attributes
cvm::atom_group *	atoms
cvm::real	r
cvm::real	theta
cvm::real	phi

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Detailed Description

\brief Colvar component: polar coordinate theta of a group (colvarvalue::type_scalar type, range [0:180]).

Definition at line 532 of file colvarcomp.h.

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Constructor & Destructor Documentation

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

Definition at line 501 of file colvarcomp_angles.C. References atoms, conf, colvardeps::enable, colvardeps::f_cvc_com_based, colvar::cvc::init_total_force_params, colvar::cvc::parse_group, colvar::cvc::set_function_type, colvarvalue::type, colvarvalue::type_scalar, and colvar::cvc::x.

colvar::polar_theta::polar_theta (    )

Definition at line 513 of file colvarcomp_angles.C. References colvar::cvc::set_function_type, colvarvalue::type, colvarvalue::type_scalar, and colvar::cvc::x.

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

Definition at line 538 of file colvarcomp.h.

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Member Function Documentation

void colvar::polar_theta::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. Implements colvar::cvc. Definition at line 543 of file colvarcomp_angles.C. References atoms, force, and colvarvalue::real_value.

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

\brief Calculate the atomic gradients, to be reused later in order to apply forces. Reimplemented from colvar::cvc. Definition at line 531 of file colvarcomp_angles.C. References atoms, phi, PI, r, and theta.

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

\brief Calculate the variable. Implements colvar::cvc. Definition at line 520 of file colvarcomp_angles.C. References colvarmodule::acos, colvarmodule::atan2, atoms, phi, PI, r, colvarvalue::real_value, theta, and colvar::cvc::x.

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

Redefined to override the distance ones. Reimplemented from colvar::cvc.

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

Redefined to override the distance ones. Reimplemented from colvar::cvc.

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

Redefined to override the distance ones. Reimplemented from colvar::cvc.

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Member Data Documentation

cvm::atom_group* colvar::polar_theta::atoms [protected]

Definition at line 540 of file colvarcomp.h. Referenced by apply_force, calc_gradients, calc_value, and polar_theta.

cvm::real colvar::polar_theta::phi [protected]

Definition at line 541 of file colvarcomp.h. Referenced by calc_gradients, and calc_value.

cvm::real colvar::polar_theta::r [protected]

Definition at line 541 of file colvarcomp.h. Referenced by calc_gradients, and calc_value.

cvm::real colvar::polar_theta::theta [protected]

Definition at line 541 of file colvarcomp.h. Referenced by calc_gradients, and calc_value.

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

• colvarcomp.h
• colvarcomp_angles.C

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