PLMD::colvar::Colvar Class Reference

This is the abstract base class to use for implementing new collective variables, within it there is information as to how to go about implementing a new CV. More...

#include <Colvar.h>

Inheritance diagram for PLMD::colvar::Colvar:

Public Member Functions
	Colvar (const ActionOptions &)
	~Colvar ()
bool	checkIsEnergy ()
unsigned	getNumberOfDerivatives () override

Static Public Member Functions
static void	registerKeywords (Keywords &keys)

Protected Member Functions
void	apply () override
	Apply an Action.
const Tensor &	getBoxDerivatives () const
const double &	getForce () const
void	requestAtoms (const std::vector< AtomNumber > &a)
void	setAtomsDerivatives (int, const Vector &)
void	setAtomsDerivatives (Value *, int, const Vector &)
void	setBoxDerivatives (const Tensor &)
void	setBoxDerivatives (Value *, const Tensor &)
void	setBoxDerivativesNoPbc ()
	Set box derivatives automatically.
void	setBoxDerivativesNoPbc (Value *)

Protected Attributes
bool	isEnergy
bool	isExtraCV

Detailed Description

This is the abstract base class to use for implementing new collective variables, within it there is information as to how to go about implementing a new CV.

Constructor & Destructor Documentation

Colvar()

PLMD::Colvar::Colvar ( const ActionOptions & ao )

explicit

~Colvar()

PLMD::Colvar::~Colvar ( )

inline

Member Function Documentation

apply()

void PLMD::Colvar::apply ( )

overrideprotectedvirtual

Apply an Action.

This method is called one time per step. The set of all Actions is applied in backward order.

Implements PLMD::Action.

checkIsEnergy()

bool PLMD::Colvar::checkIsEnergy ( )

inline

getBoxDerivatives()

const Tensor & PLMD::Colvar::getBoxDerivatives ( ) const

protected

getForce()

const double & PLMD::Colvar::getForce ( ) const

protected

getNumberOfDerivatives()

unsigned PLMD::Colvar::getNumberOfDerivatives ( )

inlineoverridevirtual

Implements PLMD::ActionWithValue.

registerKeywords()

void PLMD::Colvar::registerKeywords ( Keywords & keys )

static

requestAtoms()

void PLMD::Colvar::requestAtoms ( const std::vector< AtomNumber > & a )

protected

setAtomsDerivatives() [1/2]

void PLMD::Colvar::setAtomsDerivatives ( int i, const Vector & d )

inlineprotected

setAtomsDerivatives() [2/2]

void PLMD::Colvar::setAtomsDerivatives ( Value * v, int i, const Vector & d )

inlineprotected

setBoxDerivatives() [1/2]

void PLMD::Colvar::setBoxDerivatives ( const Tensor & d )

inlineprotected

setBoxDerivatives() [2/2]

void PLMD::Colvar::setBoxDerivatives ( Value * v, const Tensor & d )

inlineprotected

setBoxDerivativesNoPbc() [1/2]

void PLMD::Colvar::setBoxDerivativesNoPbc ( )

inlineprotected

Set box derivatives automatically.

It should be called after the setAtomsDerivatives has been used for all single atoms.

Warning

It only works for collective variable NOT using PBCs!

setBoxDerivativesNoPbc() [2/2]

void PLMD::Colvar::setBoxDerivativesNoPbc ( Value * v )

protected

Member Data Documentation

isEnergy

bool PLMD::Colvar::isEnergy

protected

isExtraCV

bool PLMD::Colvar::isExtraCV

protected

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

• core/Colvar.h
• core/Colvar.cpp