PdbStructure Class Reference
Complete PDB file, possibly including multiple MODELS, in the case of NMR structures or molecular dynamics trajectories.
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#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.
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| PdbStructure (const State &state, const Compound &compound, const Transform &transform=Transform()) |
| Constructure PdbStructure for a Compound using a particular State.
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| 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 |
size_t | getNModels () const |
Detailed Description
Complete PDB file, possibly including multiple MODELS, in the case of NMR structures or molecular dynamics trajectories.
Constructor & Destructor Documentation
Member Function Documentation
const PdbModel& getModel |
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Pdb::ModelIndex |
modelIx |
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const [inline] |
size_t getNModels |
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const [inline] |
size_t getNumModels |
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const [inline] |
The documentation for this class was generated from the following file: