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colvar::cartesian Class Reference

#include <colvarcomp.h>

Inheritance diagram for colvar::cartesian:

colvar::cvc colvarparse colvardeps colvarparams 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...


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.


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.


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.


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