#include <pdbstruct.h>
Definition at line 29 of file pdbstruct.h.
Public Member Functions | |
void | addXYZ (const double pas[3]) |
void | copy (const PDBelement &) |
double | dist2To (const double *xyz) |
std::string | getAtomName () const |
std::string & | getAtomName () |
return the name of the atom | |
int | getFragmentNumber () |
std::string | getResiduName () const |
return the name of the residu of the atom | |
int | number () const |
int | numberOfResidu () const |
int | numInMolecule () const |
int & | numInMolecule () |
PDBelement () | |
double * | pos () |
void | readAtom (std::stringstream &sline) |
Read a line ATOM in a PDB file. | |
void | readConnection (std::stringstream &sline) |
Read a line CONNECT in a PDB file. | |
~PDBelement () | |
Public Attributes | |
std::string | _atomName |
std::vector< int > | _connection |
std::string | _fragName |
int | _numInFragment |
int | _numInMolecule |
int | _numInResidu |
int | _numResiduInMolecule |
std::string | _residuName |
double | _xyz [3] |
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Basic constructor. Definition at line 17 of file pdbstruct.cpp. References _xyz. |
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Definition at line 22 of file pdbstruct.cpp. |
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Definition at line 76 of file pdbstruct.h. References _xyz. |
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Definition at line 73 of file pdbstruct.cpp. References _atomName, _connection, _fragName, _numInFragment, _numInMolecule, _numInResidu, _numResiduInMolecule, _residuName, and _xyz. Referenced by PDBstructure::swap(). |
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Definition at line 67 of file pdbstruct.h. References _xyz. |
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Definition at line 49 of file pdbstruct.h. References _atomName. |
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return the name of the atom
Definition at line 47 of file pdbstruct.h. References _atomName. Referenced by PDBstructure::setFragName(). |
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Definition at line 61 of file pdbstruct.h. References _numResiduInMolecule. |
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return the name of the residu of the atom
Definition at line 52 of file pdbstruct.h. References _residuName. Referenced by PDBstructure::setFragName(), and AAPartition::statistiques(). |
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Definition at line 58 of file pdbstruct.h. References _numInMolecule. |
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Definition at line 64 of file pdbstruct.h. References _numResiduInMolecule. Referenced by PDBstructure::readPDBFile(), and AAPartition::setAtomsInKernel(). |
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Definition at line 56 of file pdbstruct.h. References _numInMolecule. |
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Definition at line 54 of file pdbstruct.h. References _numInMolecule. |
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Definition at line 71 of file pdbstruct.h. References _xyz. |
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Read a line ATOM in a PDB file.
Definition at line 25 of file pdbstruct.cpp. References _atomName, _numInMolecule, _numResiduInMolecule, _residuName, and _xyz. Referenced by PDBstructure::readPDBFile(). |
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Read a line CONNECT in a PDB file.
Definition at line 54 of file pdbstruct.cpp. References _connection. Referenced by PDBstructure::readPDBFile(). |
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Definition at line 91 of file pdbstruct.h. Referenced by copy(), PDBstructure::getAtomName(), getAtomName(), readAtom(), PDBstructure::writePDBFileForAtoms(), PDBstructure::writeQCIFile(), PDBstructure::writeXYZFile(), and PDBstructure::writeXYZFileForAtoms(). |
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Definition at line 89 of file pdbstruct.h. Referenced by copy(), readConnection(), and PDBstructure::writeQCIFile(). |
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Definition at line 92 of file pdbstruct.h. Referenced by copy(), PDBstructure::fragmentName(), PDBstructure::setFragName(), and PDBstructure::writeQCIFile(). |
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Definition at line 86 of file pdbstruct.h. Referenced by copy(). |
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Definition at line 84 of file pdbstruct.h. Referenced by copy(), number(), numInMolecule(), and readAtom(). |
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Definition at line 85 of file pdbstruct.h. Referenced by copy(). |
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Definition at line 87 of file pdbstruct.h. Referenced by copy(), getFragmentNumber(), numberOfResidu(), readAtom(), and PDBstructure::writePDBFileForAtoms(). |
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Definition at line 90 of file pdbstruct.h. Referenced by copy(), getResiduName(), readAtom(), PDBstructure::setFragName(), and PDBstructure::writePDBFileForAtoms(). |
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Definition at line 88 of file pdbstruct.h. Referenced by addXYZ(), PDBstructure::buildGravityCenter(), copy(), dist2To(), PDBelement(), pos(), readAtom(), AAPartition::setNeigboors(), AAPartition::sortInFirstDimension(), PDBstructure::writePDBFileForAtoms(), PDBstructure::writeQCIFile(), PDBstructure::writeXYZFile(), and PDBstructure::writeXYZFileForAtoms(). |