colvar::cartesian class Reference

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...

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

colvar::cartesian::cartesian ( )

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

Definition at line 1475 of file colvarcomp.h.

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.

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:

colvar::cartesian Class Reference

Public Methods

Protected Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation