#include <TorsionDriver.hpp>
◆ ConstConformerIterator
◆ ConformerIterator
◆ TorsionDriver()
CDPL::ConfGen::TorsionDriver::TorsionDriver |
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◆ ~TorsionDriver()
CDPL::ConfGen::TorsionDriver::~TorsionDriver |
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◆ getSettings() [1/2]
◆ getSettings() [2/2]
◆ clearTorsionLibraries()
void CDPL::ConfGen::TorsionDriver::clearTorsionLibraries |
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◆ addTorsionLibrary()
◆ setAbortCallback()
void CDPL::ConfGen::TorsionDriver::setAbortCallback |
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const CallbackFunction & |
func | ) |
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◆ getAbortCallback()
const CallbackFunction& CDPL::ConfGen::TorsionDriver::getAbortCallback |
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const |
◆ setTimeoutCallback()
void CDPL::ConfGen::TorsionDriver::setTimeoutCallback |
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const CallbackFunction & |
func | ) |
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◆ getTimeoutCallback()
const CallbackFunction& CDPL::ConfGen::TorsionDriver::getTimeoutCallback |
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const |
◆ setLogMessageCallback()
◆ getLogMessageCallback()
◆ setup() [1/2]
◆ setup() [2/2]
◆ clearInputCoordinates() [1/2]
void CDPL::ConfGen::TorsionDriver::clearInputCoordinates |
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◆ clearInputCoordinates() [2/2]
void CDPL::ConfGen::TorsionDriver::clearInputCoordinates |
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std::size_t |
frag_idx | ) |
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◆ addInputCoordinates() [1/4]
◆ addInputCoordinates() [2/4]
void CDPL::ConfGen::TorsionDriver::addInputCoordinates |
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const Math::Vector3DArray & |
coords, |
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std::size_t |
frag_idx |
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) |
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◆ addInputCoordinates() [3/4]
void CDPL::ConfGen::TorsionDriver::addInputCoordinates |
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const ConformerData & |
conf_data, |
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std::size_t |
frag_idx |
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) |
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◆ addInputCoordinates() [4/4]
◆ getNumFragments()
std::size_t CDPL::ConfGen::TorsionDriver::getNumFragments |
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const |
◆ getFragment()
const Chem::Fragment& CDPL::ConfGen::TorsionDriver::getFragment |
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std::size_t |
idx | ) |
const |
◆ generateConformers()
unsigned int CDPL::ConfGen::TorsionDriver::generateConformers |
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◆ getNumConformers()
std::size_t CDPL::ConfGen::TorsionDriver::getNumConformers |
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const |
◆ getConformer() [1/2]
const ConformerData& CDPL::ConfGen::TorsionDriver::getConformer |
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std::size_t |
idx | ) |
const |
◆ getConformer() [2/2]
ConformerData& CDPL::ConfGen::TorsionDriver::getConformer |
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std::size_t |
idx | ) |
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◆ getConformersBegin() [1/2]
◆ getConformersEnd() [1/2]
◆ getConformersBegin() [2/2]
◆ getConformersEnd() [2/2]
◆ begin() [1/2]
◆ end() [1/2]
◆ begin() [2/2]
◆ end() [2/2]
The documentation for this class was generated from the following file: