Molmodel
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One molecule in a PDB structure. More...
#include <Pdb.h>
Public Member Functions | |
PdbChain (char id= ' ') | |
PdbChain (const Compound &compound, const Transform &transform=Transform()) | |
PdbChain (const State &state, const Compound &compound, const Transform &transform=Transform()) | |
std::ostream & | write (std::ostream &os, int &nextAtomSerialNumber, const Transform &transform=Transform()) const |
bool | hasResidue (PdbResidueId pdbResidueId) const |
bool | hasAtom (String atomName, PdbResidueId residueId) const |
const PdbAtom & | getAtom (String atomName, PdbResidueId residueId) const |
PdbAtom & | updAtom (String atomName, PdbResidueId residueId) |
PdbResidue & | appendResidue (const PdbResidue &residue) |
size_t | getNumResidues () const |
const PdbResidue & | getResidue (Pdb::ResidueIndex resIx) const |
size_t | getNumAtoms () const |
char | getChainId () const |
Protected Member Functions | |
void | parsePdbLine (const String &line) |
Friends | |
class | PdbModel |
One molecule in a PDB structure.
One exception is that all of the water molecules in a structure may share a single chainId
SimTK::PdbChain::PdbChain | ( | char | id = ' ' | ) | [inline, explicit] |
SimTK::PdbChain::PdbChain | ( | const Compound & | compound, |
const Transform & | transform = Transform() |
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) | [explicit] |
SimTK::PdbChain::PdbChain | ( | const State & | state, |
const Compound & | compound, | ||
const Transform & | transform = Transform() |
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) | [explicit] |
std::ostream& SimTK::PdbChain::write | ( | std::ostream & | os, |
int & | nextAtomSerialNumber, | ||
const Transform & | transform = Transform() |
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) | const |
bool SimTK::PdbChain::hasResidue | ( | PdbResidueId | pdbResidueId | ) | const |
bool SimTK::PdbChain::hasAtom | ( | String | atomName, |
PdbResidueId | residueId | ||
) | const |
const PdbAtom& SimTK::PdbChain::getAtom | ( | String | atomName, |
PdbResidueId | residueId | ||
) | const |
PdbAtom& SimTK::PdbChain::updAtom | ( | String | atomName, |
PdbResidueId | residueId | ||
) |
PdbResidue& SimTK::PdbChain::appendResidue | ( | const PdbResidue & | residue | ) | [inline] |
size_t SimTK::PdbChain::getNumResidues | ( | ) | const [inline] |
const PdbResidue& SimTK::PdbChain::getResidue | ( | Pdb::ResidueIndex | resIx | ) | const [inline] |
size_t SimTK::PdbChain::getNumAtoms | ( | ) | const [inline] |
char SimTK::PdbChain::getChainId | ( | ) | const [inline] |
void SimTK::PdbChain::parsePdbLine | ( | const String & | line | ) | [protected] |
friend class PdbModel [friend] |