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colvar::cartesian Class Reference

#include <colvarcomp.h>

Inheritance diagram for colvar::cartesian:

List of all members.

Public Methods
	cartesian (std::string const &conf)
	cartesian ()
virtual	~cartesian ()
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...
Protected Attributes
cvm::atom_group *	atoms
	Atom group. More...
std::vector< size_t >	axes
	Which Cartesian coordinates to include. More...

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Constructor & Destructor Documentation

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

colvar::cartesian::cartesian (    )

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

Definition at line 1475 of file colvarcomp.h.

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Member Function Documentation

void colvar::cartesian::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 1562 of file colvarcomp_distances.C. References atoms, axes, force, and colvarvalue::vector1d_value.

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

\brief Calculate the atomic gradients, to be reused later in order to apply forces. Reimplemented from colvar::cvc. Definition at line 1554 of file colvarcomp_distances.C.

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

\brief Calculate the variable. Implements colvar::cvc. Definition at line 1542 of file colvarcomp_distances.C. References atoms, axes, colvarvalue::vector1d_value, and colvar::cvc::x.

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Member Data Documentation

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

Atom group. Definition at line 1469 of file colvarcomp.h. Referenced by apply_force, and calc_value.

std::vector<size_t> colvar::cartesian::axes [protected]

Which Cartesian coordinates to include. Definition at line 1471 of file colvarcomp.h. Referenced by apply_force, and calc_value.

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

• colvarcomp.h
• colvarcomp_distances.C

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