PLMD::sasa::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::sasa::Colvar:

Public Member Functions
	Colvar (const ActionOptions &)
	~Colvar ()
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 *)

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.

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

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

• core/Colvar.h
• core/Colvar.cpp