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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Data structure for the representation of single torsion library rules. More...
#include <TorsionRule.hpp>
Classes | |
| class | AngleEntry |
| One preferred torsion angle for a rule, characterized by its value, the two tolerance bands and a score. More... | |
Public Types | |
| typedef AngleEntryList::iterator | AngleEntryIterator |
| A mutable iterator over the angle entries. More... | |
| typedef AngleEntryList::const_iterator | ConstAngleEntryIterator |
| A constant iterator over the angle entries. More... | |
Public Member Functions | |
| const std::string & | getMatchPatternString () const |
| Returns the SMARTS-like match pattern in textual form. More... | |
| void | setMatchPatternString (const std::string &ptn_str) |
| Sets the SMARTS-like match pattern in textual form. More... | |
| const Chem::MolecularGraph::SharedPointer & | getMatchPattern () const |
| Returns the compiled match-pattern molecular graph. More... | |
| void | setMatchPattern (const Chem::MolecularGraph::SharedPointer &ptn) |
| Sets the compiled match-pattern molecular graph. More... | |
| void | addAngle (const AngleEntry &ang_entry) |
| Appends the angle entry ang_entry to the rule. More... | |
| void | addAngle (double angle, double tol1=0.0, double tol2=0.0, double score=0.0) |
| Constructs and appends a new angle entry. More... | |
| std::size_t | getNumAngles () const |
| Returns the number of stored angle entries. More... | |
| const AngleEntry & | getAngle (std::size_t idx) const |
| Returns the angle entry at index idx. More... | |
| void | removeAngle (std::size_t idx) |
| Removes the angle entry at index idx. More... | |
| void | removeAngle (const AngleEntryIterator &it) |
| Removes the angle entry referenced by iterator it. More... | |
| AngleEntryIterator | getAnglesBegin () |
| Returns a mutable iterator pointing to the first angle entry. More... | |
| AngleEntryIterator | getAnglesEnd () |
| Returns a mutable iterator pointing one past the last angle entry. More... | |
| ConstAngleEntryIterator | getAnglesBegin () const |
| Returns a constant iterator pointing to the first angle entry. More... | |
| ConstAngleEntryIterator | getAnglesEnd () const |
| Returns a constant iterator pointing one past the last angle entry. More... | |
| AngleEntryIterator | begin () |
| Returns a mutable iterator pointing to the first angle entry (range-based for support). More... | |
| AngleEntryIterator | end () |
| Returns a mutable iterator pointing one past the last angle entry (range-based for support). More... | |
| ConstAngleEntryIterator | begin () const |
| Returns a constant iterator pointing to the first angle entry (range-based for support). More... | |
| ConstAngleEntryIterator | end () const |
| Returns a constant iterator pointing one past the last angle entry (range-based for support). More... | |
| void | swap (TorsionRule &rule) |
| Swaps the contents of this rule with rule. More... | |
| void | clear () |
| Clears the match pattern and removes all angle entries. More... | |
Data structure for the representation of single torsion library rules.
Eeach rule consists of a SMARTS-like atom-mapping pattern and a list of preferred torsion angles (each with tolerances and a score).
| typedef AngleEntryList::iterator CDPL::ConfGen::TorsionRule::AngleEntryIterator |
A mutable iterator over the angle entries.
| typedef AngleEntryList::const_iterator CDPL::ConfGen::TorsionRule::ConstAngleEntryIterator |
A constant iterator over the angle entries.
| const std::string& CDPL::ConfGen::TorsionRule::getMatchPatternString | ( | ) | const |
Returns the SMARTS-like match pattern in textual form.
const reference to the match-pattern string. | void CDPL::ConfGen::TorsionRule::setMatchPatternString | ( | const std::string & | ptn_str | ) |
Sets the SMARTS-like match pattern in textual form.
| ptn_str | The new match-pattern string. |
| const Chem::MolecularGraph::SharedPointer& CDPL::ConfGen::TorsionRule::getMatchPattern | ( | ) | const |
Returns the compiled match-pattern molecular graph.
const reference to the compiled pattern shared pointer. | void CDPL::ConfGen::TorsionRule::setMatchPattern | ( | const Chem::MolecularGraph::SharedPointer & | ptn | ) |
Sets the compiled match-pattern molecular graph.
| ptn | The new match pattern. |
| void CDPL::ConfGen::TorsionRule::addAngle | ( | const AngleEntry & | ang_entry | ) |
Appends the angle entry ang_entry to the rule.
| ang_entry | The angle entry to append. |
| 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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| ) |
Constructs and appends a new angle entry.
| angle | The angle value in degrees. |
| tol1 | The first (preferred) tolerance band. |
| tol2 | The second (relaxed) tolerance band. |
| score | The score. |
| std::size_t CDPL::ConfGen::TorsionRule::getNumAngles | ( | ) | const |
Returns the number of stored angle entries.
| const AngleEntry& CDPL::ConfGen::TorsionRule::getAngle | ( | std::size_t | idx | ) | const |
Returns the angle entry at index idx.
| idx | The zero-based angle-entry index. |
const reference to the angle entry. | Base::IndexError | if the number of angle entries is zero or idx is not in the range [0, getNumAngles() - 1]. |
| void CDPL::ConfGen::TorsionRule::removeAngle | ( | std::size_t | idx | ) |
Removes the angle entry at index idx.
| idx | The zero-based angle-entry index. |
| Base::IndexError | if the number of angle entries is zero or idx is not in the range [0, getNumAngles() - 1]. |
| void CDPL::ConfGen::TorsionRule::removeAngle | ( | const AngleEntryIterator & | it | ) |
Removes the angle entry referenced by iterator it.
| it | The iterator pointing to the angle entry. |
| Base::RangeError | if the number of angle entries is zero or it is not in the range [getAnglesBegin(), getAnglesEnd() - 1]. |
| AngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesBegin | ( | ) |
Returns a mutable iterator pointing to the first angle entry.
| AngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesEnd | ( | ) |
Returns a mutable iterator pointing one past the last angle entry.
| ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesBegin | ( | ) | const |
Returns a constant iterator pointing to the first angle entry.
| ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesEnd | ( | ) | const |
Returns a constant iterator pointing one past the last angle entry.
| AngleEntryIterator CDPL::ConfGen::TorsionRule::begin | ( | ) |
Returns a mutable iterator pointing to the first angle entry (range-based for support).
| AngleEntryIterator CDPL::ConfGen::TorsionRule::end | ( | ) |
Returns a mutable iterator pointing one past the last angle entry (range-based for support).
| ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::begin | ( | ) | const |
Returns a constant iterator pointing to the first angle entry (range-based for support).
| ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::end | ( | ) | const |
Returns a constant iterator pointing one past the last angle entry (range-based for support).
| void CDPL::ConfGen::TorsionRule::swap | ( | TorsionRule & | rule | ) |
Swaps the contents of this rule with rule.
| rule | The other torsion rule. |
| void CDPL::ConfGen::TorsionRule::clear | ( | ) |
Clears the match pattern and removes all angle entries.
1.9.1