#include <pdbstruct.h>
Definition at line 97 of file pdbstruct.h.
Public Types | |
typedef PDBelement | TelementBase |
Public Member Functions | |
void | buildGravityCenter (double *G) |
void | findMinMax (double *atomMin, double *atomMax) |
std::string & | fragmentName (const int i) |
std::string | fragmentName (const int i) const |
std::string | getAtomName (const int i) const |
PDBelement & | getElement (const int i) |
PDBelement | getElement (const int i) const |
std::string | getNumberInString (const int numResiduInMolecule) |
int & | numberOfAtoms () |
int | numberOfAtoms () const |
int & | numberOfFragments () |
int | numberOfFragments () const |
int & | numberOfResidus () |
int | numberOfResidus () const |
PDBstructure (const int size) | |
PDBstructure () | |
bool | readPDBFile (std::ifstream &data) |
bool | setFragName (FragmentsDataBase &base, const std::string &type) |
bool | setFragName (FragmentsDataBase &base) |
void | swap (const int i, const int j) |
void | writePDBFileForAtoms (std::ofstream &out, std::vector< int > &index) |
void | writeQCIFile (std::ofstream &out) |
void | writeXYZFile (std::ofstream &out) |
void | writeXYZFileForAtoms (std::ofstream &out, std::vector< int > &index) |
~PDBstructure () | |
Protected Attributes | |
PDBelement * | _atoms |
int | _numberOfAtoms |
int | _numberOfFragments |
int | _numberOfResidus |
int | _spinMultiplicity |
int | _systemCharge |
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Definition at line 101 of file pdbstruct.h. |
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Definition at line 94 of file pdbstruct.cpp. |
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Definition at line 98 of file pdbstruct.cpp. |
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Definition at line 103 of file pdbstruct.cpp. References _atoms, _numberOfAtoms, _numberOfFragments, _numberOfResidus, _spinMultiplicity, and _systemCharge. |
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Definition at line 441 of file pdbstruct.cpp. References _atoms, _numberOfAtoms, and PDBelement::_xyz. |
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Definition at line 427 of file pdbstruct.cpp. References _numberOfAtoms. Referenced by AAPartition::partitionate(). |
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Definition at line 150 of file pdbstruct.h. References _atoms, and PDBelement::_fragName. |
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Definition at line 147 of file pdbstruct.h. References _atoms, and PDBelement::_fragName. |
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Definition at line 125 of file pdbstruct.h. References PDBelement::_atomName, and _atoms. Referenced by setFragName(). |
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Definition at line 156 of file pdbstruct.h. References _atoms. |
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Definition at line 153 of file pdbstruct.h. References _atoms. Referenced by AAPartition::setAtomsInKernel(), AAPartition::setNeigboors(), AAPartition::sortInFirstDimension(), and AAPartition::statistiques(). |
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Definition at line 273 of file pdbstruct.cpp. Referenced by setFragName(). |
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Definition at line 132 of file pdbstruct.h. References _numberOfAtoms. |
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Definition at line 129 of file pdbstruct.h. References _numberOfAtoms. Referenced by AAPartition::attachAtoms(), AAPartition::setAtomsInKernel(), and AAPartition::sortInFirstDimension(). |
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Definition at line 144 of file pdbstruct.h. References _numberOfFragments. |
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Definition at line 141 of file pdbstruct.h. References _numberOfFragments. |
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Definition at line 138 of file pdbstruct.h. References _numberOfResidus. |
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Definition at line 135 of file pdbstruct.h. References _numberOfResidus. Referenced by main(). |
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Definition at line 111 of file pdbstruct.cpp. References _atoms, _numberOfAtoms, _numberOfFragments, _numberOfResidus, PDBelement::numberOfResidu(), PDBelement::readAtom(), and PDBelement::readConnection(). Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 286 of file pdbstruct.cpp. References _atoms, PDBelement::_fragName, _numberOfAtoms, _numberOfFragments, _numberOfResidus, PDBelement::_residuName, AA(), PDBelement::getAtomName(), getAtomName(), FragmentsDataBase::getFragmentNameFrom(), getNumberInString(), PDBelement::getResiduName(), and FragmentsDataBase::nameOfDataBase(). Here is the call graph for this function: ![]() |
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Definition at line 281 of file pdbstruct.cpp. References FRAG(). Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 416 of file pdbstruct.cpp. References _atoms, _numberOfAtoms, and PDBelement::copy(). Referenced by AAPartition::sortInFirstDimension(). Here is the call graph for this function: ![]() |
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Definition at line 241 of file pdbstruct.cpp. References PDBelement::_atomName, _atoms, PDBelement::_numResiduInMolecule, PDBelement::_residuName, and PDBelement::_xyz. |
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Definition at line 178 of file pdbstruct.cpp. References PDBelement::_atomName, _atoms, PDBelement::_connection, PDBelement::_fragName, _numberOfAtoms, _spinMultiplicity, _systemCharge, PDBelement::_xyz, and posAtomInString(). Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 206 of file pdbstruct.cpp. References PDBelement::_atomName, _atoms, _numberOfAtoms, PDBelement::_xyz, and posAtomInString(). Here is the call graph for this function: ![]() |
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Definition at line 223 of file pdbstruct.cpp. References PDBelement::_atomName, _atoms, _numberOfAtoms, PDBelement::_xyz, and posAtomInString(). Here is the call graph for this function: ![]() |
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Definition at line 171 of file pdbstruct.h. Referenced by buildGravityCenter(), fragmentName(), getAtomName(), getElement(), readPDBFile(), setFragName(), swap(), writePDBFileForAtoms(), writeQCIFile(), writeXYZFile(), writeXYZFileForAtoms(), and ~PDBstructure(). |
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Definition at line 168 of file pdbstruct.h. Referenced by buildGravityCenter(), findMinMax(), numberOfAtoms(), readPDBFile(), setFragName(), swap(), writeQCIFile(), writeXYZFile(), writeXYZFileForAtoms(), and ~PDBstructure(). |
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Definition at line 170 of file pdbstruct.h. Referenced by numberOfFragments(), readPDBFile(), setFragName(), and ~PDBstructure(). |
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Definition at line 169 of file pdbstruct.h. Referenced by numberOfResidus(), readPDBFile(), setFragName(), and ~PDBstructure(). |
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Definition at line 166 of file pdbstruct.h. Referenced by writeQCIFile(), and ~PDBstructure(). |
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Definition at line 165 of file pdbstruct.h. Referenced by writeQCIFile(), and ~PDBstructure(). |