Chemical Data Processing Library C++ API - Version 1.1.1
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#include <TorsionRule.hpp>
Classes | |
class | AngleEntry |
Public Types | |
typedef AngleEntryList::iterator | AngleEntryIterator |
typedef AngleEntryList::const_iterator | ConstAngleEntryIterator |
Public Member Functions | |
const std::string & | getMatchPatternString () const |
void | setMatchPatternString (const std::string &ptn_str) |
const Chem::MolecularGraph::SharedPointer & | getMatchPattern () const |
void | setMatchPattern (const Chem::MolecularGraph::SharedPointer &ptn) |
void | addAngle (const AngleEntry &ang_entry) |
void | addAngle (double angle, double tol1=0.0, double tol2=0.0, double score=0.0) |
std::size_t | getNumAngles () const |
const AngleEntry & | getAngle (std::size_t idx) const |
void | removeAngle (std::size_t idx) |
void | removeAngle (const AngleEntryIterator &it) |
AngleEntryIterator | getAnglesBegin () |
AngleEntryIterator | getAnglesEnd () |
ConstAngleEntryIterator | getAnglesBegin () const |
ConstAngleEntryIterator | getAnglesEnd () const |
AngleEntryIterator | begin () |
AngleEntryIterator | end () |
ConstAngleEntryIterator | begin () const |
ConstAngleEntryIterator | end () const |
void | swap (TorsionRule &rule) |
void | clear () |
typedef AngleEntryList::iterator CDPL::ConfGen::TorsionRule::AngleEntryIterator |
typedef AngleEntryList::const_iterator CDPL::ConfGen::TorsionRule::ConstAngleEntryIterator |
const std::string& CDPL::ConfGen::TorsionRule::getMatchPatternString | ( | ) | const |
void CDPL::ConfGen::TorsionRule::setMatchPatternString | ( | const std::string & | ptn_str | ) |
const Chem::MolecularGraph::SharedPointer& CDPL::ConfGen::TorsionRule::getMatchPattern | ( | ) | const |
void CDPL::ConfGen::TorsionRule::setMatchPattern | ( | const Chem::MolecularGraph::SharedPointer & | ptn | ) |
void CDPL::ConfGen::TorsionRule::addAngle | ( | const AngleEntry & | ang_entry | ) |
void CDPL::ConfGen::TorsionRule::addAngle | ( | double | angle, |
double | tol1 = 0.0 , |
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double | tol2 = 0.0 , |
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double | score = 0.0 |
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) |
std::size_t CDPL::ConfGen::TorsionRule::getNumAngles | ( | ) | const |
const AngleEntry& CDPL::ConfGen::TorsionRule::getAngle | ( | std::size_t | idx | ) | const |
void CDPL::ConfGen::TorsionRule::removeAngle | ( | std::size_t | idx | ) |
void CDPL::ConfGen::TorsionRule::removeAngle | ( | const AngleEntryIterator & | it | ) |
AngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesBegin | ( | ) |
AngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesEnd | ( | ) |
ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesBegin | ( | ) | const |
ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesEnd | ( | ) | const |
AngleEntryIterator CDPL::ConfGen::TorsionRule::begin | ( | ) |
AngleEntryIterator CDPL::ConfGen::TorsionRule::end | ( | ) |
ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::begin | ( | ) | const |
ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::end | ( | ) | const |
void CDPL::ConfGen::TorsionRule::swap | ( | TorsionRule & | rule | ) |
void CDPL::ConfGen::TorsionRule::clear | ( | ) |