CDPL::ConfGen::ConformerData Class Reference

Container for the 3D coordinates of a generated conformer plus its associated energy value. More...

#include <ConformerData.hpp>

Inheritance diagram for CDPL::ConfGen::ConformerData:

Public Types
typedef std::shared_ptr< ConformerData >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated ConformerData instances. More...

Public Member Functions
	ConformerData ()
	Constructs an empty ConformerData instance with zero energy. More...
	ConformerData (const Math::Vector3DArray &coords, double energy=0.0)
	Constructs the ConformerData instance with the given coordinates and energy. More...
void	setEnergy (double energy)
	Sets the energy value. More...
double	getEnergy () const
	Returns the energy value. More...
void	swap (ConformerData &data)
	Swaps the contents (coordinates and energy) of this instance with data. More...

Detailed Description

Container for the 3D coordinates of a generated conformer plus its associated energy value.

ConformerData extends Math::Vector3DArray with an energy field that is filled by force field-based conformer generation steps.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<ConformerData> CDPL::ConfGen::ConformerData::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated ConformerData instances.

Constructor & Destructor Documentation

ConformerData() [1/2]

CDPL::ConfGen::ConformerData::ConformerData ( )

inline

Constructs an empty ConformerData instance with zero energy.

ConformerData() [2/2]

CDPL::ConfGen::ConformerData::ConformerData ( const Math::Vector3DArray &  coords, double  energy = 0.0  )

inline

Constructs the ConformerData instance with the given coordinates and energy.

Parameters

coords	The 3D coordinate vectors of the conformer.
energy	The energy value to assign.

Member Function Documentation

setEnergy()

void CDPL::ConfGen::ConformerData::setEnergy ( double  energy )

inline

Sets the energy value.

Parameters

energy

The new energy value.

getEnergy()

double CDPL::ConfGen::ConformerData::getEnergy ( ) const

inline

Returns the energy value.

Returns

The currently stored energy value.

swap()

void CDPL::ConfGen::ConformerData::swap ( ConformerData &  data )

inline

Swaps the contents (coordinates and energy) of this instance with data.

Parameters

data	The other ConformerData instance.

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

• ConformerData.hpp