Molmodel
Public Member Functions

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 PdbAtomgetAtom (String atomName, PdbResidueId residueId, char chainId) const
PdbAtomupdAtom (String atomName, PdbResidueId residueId, char chainId)
std::ostream & write (std::ostream &os, Transform transform=Transform()) const
size_t getNumModels () const
const PdbModelgetModel (Pdb::ModelIndex modelIx) const

Detailed Description

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


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]

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]

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