PDBelement Class Reference

#include <pdbstruct.h>

List of all members.


Detailed Description

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]


Constructor & Destructor Documentation

PDBelement::PDBelement  ) 
 

Basic constructor.

Definition at line 17 of file pdbstruct.cpp.

References _xyz.

PDBelement::~PDBelement  ) 
 

Definition at line 22 of file pdbstruct.cpp.


Member Function Documentation

void PDBelement::addXYZ const double  pas[3]  )  [inline]
 

Definition at line 76 of file pdbstruct.h.

References _xyz.

void PDBelement::copy const PDBelement  ) 
 

Definition at line 73 of file pdbstruct.cpp.

References _atomName, _connection, _fragName, _numInFragment, _numInMolecule, _numInResidu, _numResiduInMolecule, _residuName, and _xyz.

Referenced by PDBstructure::swap().

double PDBelement::dist2To const double *  xyz  )  [inline]
 

Definition at line 67 of file pdbstruct.h.

References _xyz.

std::string PDBelement::getAtomName  )  const [inline]
 

Definition at line 49 of file pdbstruct.h.

References _atomName.

std::string& PDBelement::getAtomName  )  [inline]
 

return the name of the atom

Definition at line 47 of file pdbstruct.h.

References _atomName.

Referenced by PDBstructure::setFragName().

int PDBelement::getFragmentNumber  )  [inline]
 

Definition at line 61 of file pdbstruct.h.

References _numResiduInMolecule.

std::string PDBelement::getResiduName  )  const [inline]
 

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().

int PDBelement::number  )  const [inline]
 

Definition at line 58 of file pdbstruct.h.

References _numInMolecule.

int PDBelement::numberOfResidu  )  const [inline]
 

Definition at line 64 of file pdbstruct.h.

References _numResiduInMolecule.

Referenced by PDBstructure::readPDBFile(), and AAPartition::setAtomsInKernel().

int PDBelement::numInMolecule  )  const [inline]
 

Definition at line 56 of file pdbstruct.h.

References _numInMolecule.

int& PDBelement::numInMolecule  )  [inline]
 

Definition at line 54 of file pdbstruct.h.

References _numInMolecule.

double* PDBelement::pos  )  [inline]
 

Definition at line 71 of file pdbstruct.h.

References _xyz.

void PDBelement::readAtom std::stringstream &  sline  ) 
 

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().

void PDBelement::readConnection std::stringstream &  sline  ) 
 

Read a line CONNECT in a PDB file.

Definition at line 54 of file pdbstruct.cpp.

References _connection.

Referenced by PDBstructure::readPDBFile().


Member Data Documentation

std::string PDBelement::_atomName
 

Definition at line 91 of file pdbstruct.h.

Referenced by copy(), PDBstructure::getAtomName(), getAtomName(), readAtom(), PDBstructure::writePDBFileForAtoms(), PDBstructure::writeQCIFile(), PDBstructure::writeXYZFile(), and PDBstructure::writeXYZFileForAtoms().

std::vector<int> PDBelement::_connection
 

Definition at line 89 of file pdbstruct.h.

Referenced by copy(), readConnection(), and PDBstructure::writeQCIFile().

std::string PDBelement::_fragName
 

Definition at line 92 of file pdbstruct.h.

Referenced by copy(), PDBstructure::fragmentName(), PDBstructure::setFragName(), and PDBstructure::writeQCIFile().

int PDBelement::_numInFragment
 

Definition at line 86 of file pdbstruct.h.

Referenced by copy().

int PDBelement::_numInMolecule
 

Definition at line 84 of file pdbstruct.h.

Referenced by copy(), number(), numInMolecule(), and readAtom().

int PDBelement::_numInResidu
 

Definition at line 85 of file pdbstruct.h.

Referenced by copy().

int PDBelement::_numResiduInMolecule
 

Definition at line 87 of file pdbstruct.h.

Referenced by copy(), getFragmentNumber(), numberOfResidu(), readAtom(), and PDBstructure::writePDBFileForAtoms().

std::string PDBelement::_residuName
 

Definition at line 90 of file pdbstruct.h.

Referenced by copy(), getResiduName(), readAtom(), PDBstructure::setFragName(), and PDBstructure::writePDBFileForAtoms().

double PDBelement::_xyz[3]
 

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().


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