Chemical Data Processing Library C++ API - Version 1.1.1
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CationPiInteractionScore. More...
#include <CationPiInteractionScore.hpp>
Public Types | |
typedef std::shared_ptr< CationPiInteractionScore > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated CationPiInteractionScore instances. More... | |
typedef std::function< double(double)> | DistanceScoringFunction |
typedef std::function< double(double)> | AngleScoringFunction |
Public Types inherited from CDPL::Pharm::FeatureInteractionScore | |
typedef std::shared_ptr< FeatureInteractionScore > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureInteractionScore instances. More... | |
Public Member Functions | |
CationPiInteractionScore (bool aro_cat, double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE, double max_ang=DEF_MAX_ANGLE) | |
Constructs a CationPiInteractionScore functor with the specified constraints. More... | |
double | getMinDistance () const |
double | getMaxDistance () const |
double | getMaxAngle () const |
void | setDistanceScoringFunction (const DistanceScoringFunction &func) |
void | setAngleScoringFunction (const AngleScoringFunction &func) |
double | operator() (const Feature &ftr1, const Feature &ftr2) const |
double | operator() (const Math::Vector3D &ftr1_pos, const Feature &ftr2) const |
Public Member Functions inherited from CDPL::Pharm::FeatureInteractionScore | |
virtual | ~FeatureInteractionScore () |
Virtual destructor. More... | |
Static Public Attributes | |
static constexpr double | DEF_MIN_DISTANCE = 3.5 |
static constexpr double | DEF_MAX_DISTANCE = 5.5 |
static constexpr double | DEF_MAX_ANGLE = 30.0 |
Additional Inherited Members | |
Protected Member Functions inherited from CDPL::Pharm::FeatureInteractionScore | |
FeatureInteractionScore () | |
typedef std::shared_ptr<CationPiInteractionScore> CDPL::Pharm::CationPiInteractionScore::SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated CationPiInteractionScore
instances.
typedef std::function<double(double)> CDPL::Pharm::CationPiInteractionScore::DistanceScoringFunction |
typedef std::function<double(double)> CDPL::Pharm::CationPiInteractionScore::AngleScoringFunction |
CDPL::Pharm::CationPiInteractionScore::CationPiInteractionScore | ( | bool | aro_cat, |
double | min_dist = DEF_MIN_DISTANCE , |
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double | max_dist = DEF_MAX_DISTANCE , |
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double | max_ang = DEF_MAX_ANGLE |
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Constructs a CationPiInteractionScore
functor with the specified constraints.
aro_cat | true if the first feature argument represents the aromatic- and the second one the cationic-feature, and false otherwise. |
min_dist | The minimum allowed distance between the cationic- and aromatic-feature centers. |
max_dist | The maximum allowed distance between the cationic- and aromatic-feature centers. |
max_ang | The maximum allowed angle between the cationic- and aromatic-feature plane normal. |
double CDPL::Pharm::CationPiInteractionScore::getMinDistance | ( | ) | const |
double CDPL::Pharm::CationPiInteractionScore::getMaxDistance | ( | ) | const |
double CDPL::Pharm::CationPiInteractionScore::getMaxAngle | ( | ) | const |
void CDPL::Pharm::CationPiInteractionScore::setDistanceScoringFunction | ( | const DistanceScoringFunction & | func | ) |
void CDPL::Pharm::CationPiInteractionScore::setAngleScoringFunction | ( | const AngleScoringFunction & | func | ) |
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virtual |
Implements CDPL::Pharm::FeatureInteractionScore.
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virtual |
Implements CDPL::Pharm::FeatureInteractionScore.
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staticconstexpr |
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staticconstexpr |
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staticconstexpr |