Molmodel
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Complete PDB file, possibly including multiple MODELS, in the case of NMR structures or molecular dynamics trajectories. More...
#include <Pdb.h>
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 |
Complete PDB file, possibly including multiple MODELS, in the case of NMR structures or molecular dynamics trajectories.
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] |
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() |
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) | const |
size_t SimTK::PdbStructure::getNumModels | ( | ) | const [inline] |
const PdbModel& SimTK::PdbStructure::getModel | ( | Pdb::ModelIndex | modelIx | ) | const [inline] |