SimTK::PdbStructure Class Reference

Complete PDB file, possibly including multiple MODELS, in the case of NMR structures or molecular dynamics trajectories. More...

#include <Pdb.h>

List of all members.

Public Member Functions
	PdbStructure (const Compound &compound, const Transform &transform=Transform())
	Construct PdbStructure based on initial default configuration of a Compound.
	PdbStructure (const State &state, const Compound &compound, const Transform &transform=Transform())
	Constructure PdbStructure for a Compound using a particular State.
	PdbStructure (std::istream &pdbFile)
bool	hasAtom (String atomName, PdbResidueId residueId, char chainId) const
const PdbAtom &	getAtom (String atomName, PdbResidueId residueId, char chainId) const
PdbAtom &	updAtom (String atomName, PdbResidueId residueId, char chainId)
std::ostream &	write (std::ostream &os, Transform transform=Transform()) const
size_t	getNumModels () const
const PdbModel &	getModel (Pdb::ModelIndex modelIx) const

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Detailed Description

Complete PDB file, possibly including multiple MODELS, in the case of NMR structures or molecular dynamics trajectories.

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Constructor & Destructor Documentation

SimTK::PdbStructure::PdbStructure	(	const Compound &	compound,
		const Transform &	transform = Transform()
	)		[explicit]

Construct PdbStructure based on initial default configuration of a Compound.

SimTK::PdbStructure::PdbStructure	(	const State &	state,
		const Compound &	compound,
		const Transform &	transform = Transform()
	)		[explicit]

Constructure PdbStructure for a Compound using a particular State.

SimTK::PdbStructure::PdbStructure

(

std::istream &

pdbFile

)

[explicit]

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Member Function Documentation

bool SimTK::PdbStructure::hasAtom	(	String	atomName,
		PdbResidueId	residueId,
		char	chainId
	)		const

const PdbAtom& SimTK::PdbStructure::getAtom	(	String	atomName,
		PdbResidueId	residueId,
		char	chainId
	)		const

PdbAtom& SimTK::PdbStructure::updAtom	(	String	atomName,
		PdbResidueId	residueId,
		char	chainId
	)

std::ostream& SimTK::PdbStructure::write	(	std::ostream &	os,
		Transform	transform = Transform()
	)		const

size_t SimTK::PdbStructure::getNumModels

(

)

const [inline]

const PdbModel& SimTK::PdbStructure::getModel

(

Pdb::ModelIndex

modelIx

)

const [inline]

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

• Pdb.h