ResonanceStructureGenerator.
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#include <ResonanceStructureGenerator.hpp>
◆ SharedPointer
◆ ConstStructureDataIterator
◆ ResonanceStructureGenerator() [1/2]
CDPL::Chem::ResonanceStructureGenerator::ResonanceStructureGenerator |
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Constructs the ResonanceStructureGenerator
instance.
◆ ResonanceStructureGenerator() [2/2]
◆ ~ResonanceStructureGenerator()
virtual CDPL::Chem::ResonanceStructureGenerator::~ResonanceStructureGenerator |
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inlinevirtual |
◆ operator=()
◆ getOctetRuleCheckAtomTypes() [1/2]
Util::BitSet& CDPL::Chem::ResonanceStructureGenerator::getOctetRuleCheckAtomTypes |
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◆ getOctetRuleCheckAtomTypes() [2/2]
const Util::BitSet& CDPL::Chem::ResonanceStructureGenerator::getOctetRuleCheckAtomTypes |
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const |
◆ minimizeOctetRuleViolations()
void CDPL::Chem::ResonanceStructureGenerator::minimizeOctetRuleViolations |
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bool |
minimize | ) |
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◆ octetRuleViolationsMinimized()
bool CDPL::Chem::ResonanceStructureGenerator::octetRuleViolationsMinimized |
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const |
◆ minimizeSP1GeometryViolations()
void CDPL::Chem::ResonanceStructureGenerator::minimizeSP1GeometryViolations |
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bool |
minimize | ) |
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◆ sp1GeometryViolationsMinimized()
bool CDPL::Chem::ResonanceStructureGenerator::sp1GeometryViolationsMinimized |
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const |
◆ minimizeCarbonBond12Charges()
void CDPL::Chem::ResonanceStructureGenerator::minimizeCarbonBond12Charges |
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bool |
minimize | ) |
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◆ carbonBond12ChargesMinimized()
bool CDPL::Chem::ResonanceStructureGenerator::carbonBond12ChargesMinimized |
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const |
◆ setChargeCountWindow()
void CDPL::Chem::ResonanceStructureGenerator::setChargeCountWindow |
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std::size_t |
win_size | ) |
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◆ getChargeCountWindow()
std::size_t CDPL::Chem::ResonanceStructureGenerator::getChargeCountWindow |
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const |
◆ setMaxNumGeneratedStructures()
void CDPL::Chem::ResonanceStructureGenerator::setMaxNumGeneratedStructures |
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std::size_t |
max_num | ) |
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◆ getMaxNumGeneratedStructures()
std::size_t CDPL::Chem::ResonanceStructureGenerator::getMaxNumGeneratedStructures |
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const |
◆ generate()
void CDPL::Chem::ResonanceStructureGenerator::generate |
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const MolecularGraph & |
molgraph | ) |
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Generates all unique resonanceStructures of the molecular graph molgraph.
- Parameters
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molgraph | The molecular graph for which to generate the resonanceStructures. |
◆ getNumStructures()
std::size_t CDPL::Chem::ResonanceStructureGenerator::getNumStructures |
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const |
◆ getStructureData()
const StructureData& CDPL::Chem::ResonanceStructureGenerator::getStructureData |
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std::size_t |
idx | ) |
const |
◆ getStructureDataBegin()
◆ getStructureDataEnd()
◆ begin()
◆ end()
The documentation for this class was generated from the following file: