BALL
1.4.1
|
#include <BALL/STRUCTURE/UCK.h>
Public Types | |
Type definitions | |
typedef std::vector< std::pair < Size, Size > > | PairVector |
typedef std::vector < std::vector< Size > > | SizeVector |
Public Member Functions | |
UCK () | |
UCK (const Molecule &mol, Size d=3) | |
UCK (UCK &uck) | |
virtual | ~UCK () |
void | printUCK (std::ostream &outstr) |
Size | getDepth () |
const String & | getFormula () const |
const String & | getUCK () const |
const String & | getId () const |
float | getWeight () |
Private Member Functions | |
String | eraseDoubleLabels (const Size d, String x, String label) |
void | makeUCK (const Molecule &m) |
void | getGraph (std::vector< String > &v, PairVector &e, const Molecule &mol) |
void | makePathMatrix (const PairVector &e, SizeVector &sp, const Size e_size) |
void | makePairs (const std::vector< String > &lambda_map, std::vector< String > &pairs, const std::vector< vector< Size > > &sp) |
String | lambda (String lambda_d, const PairVector &e, const std::vector< String > &v, Size pos, Size d) |
void | createFinalString (const std::vector< String > &pairs) |
Private Attributes | |
Size | depth_ |
String | formula_ |
String | uck_str_ |
String | id_ |
float | weight_ |
Unique Chemical Key. Implements the UCK algorithm for computing a unique key for a given chemical structure.
typedef std::vector<std::pair<Size, Size> > BALL::UCK::PairVector |
typedef std::vector<std::vector<Size> > BALL::UCK::SizeVector |
BALL::UCK::UCK | ( | ) |
BALL::UCK::UCK | ( | const Molecule & | mol, |
Size | d = 3 |
||
) |
BALL::UCK::UCK | ( | UCK & | uck | ) |
virtual BALL::UCK::~UCK | ( | ) | [virtual] |
void BALL::UCK::createFinalString | ( | const std::vector< String > & | pairs | ) | [private] |
String BALL::UCK::eraseDoubleLabels | ( | const Size | d, |
String | x, | ||
String | label | ||
) | [private] |
const String& BALL::UCK::getFormula | ( | ) | const |
void BALL::UCK::getGraph | ( | std::vector< String > & | v, |
PairVector & | e, | ||
const Molecule & | mol | ||
) | [private] |
const String& BALL::UCK::getId | ( | ) | const |
const String& BALL::UCK::getUCK | ( | ) | const |
String BALL::UCK::lambda | ( | String | lambda_d, |
const PairVector & | e, | ||
const std::vector< String > & | v, | ||
Size | pos, | ||
Size | d | ||
) | [private] |
void BALL::UCK::makePairs | ( | const std::vector< String > & | lambda_map, |
std::vector< String > & | pairs, | ||
const std::vector< vector< Size > > & | sp | ||
) | [private] |
void BALL::UCK::makePathMatrix | ( | const PairVector & | e, |
SizeVector & | sp, | ||
const Size | e_size | ||
) | [private] |
void BALL::UCK::makeUCK | ( | const Molecule & | m | ) | [private] |
void BALL::UCK::printUCK | ( | std::ostream & | outstr | ) |
Size BALL::UCK::depth_ [private] |
String BALL::UCK::formula_ [private] |
String BALL::UCK::id_ [private] |
String BALL::UCK::uck_str_ [private] |
float BALL::UCK::weight_ [private] |