Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Attributes | List of all members
CDPL::Pharm::CationPiInteractionScore Class Reference

CationPiInteractionScore. More...

#include <CationPiInteractionScore.hpp>

+ Inheritance diagram for CDPL::Pharm::CationPiInteractionScore:

Public Types

typedef std::shared_ptr< CationPiInteractionScoreSharedPointer
 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< FeatureInteractionScoreSharedPointer
 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 ()
 

Detailed Description

CationPiInteractionScore.

Member Typedef Documentation

◆ SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated CationPiInteractionScore instances.

◆ DistanceScoringFunction

◆ AngleScoringFunction

Constructor & Destructor Documentation

◆ CationPiInteractionScore()

CDPL::Pharm::CationPiInteractionScore::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.

Parameters
aro_cattrue if the first feature argument represents the aromatic- and the second one the cationic-feature, and false otherwise.
min_distThe minimum allowed distance between the cationic- and aromatic-feature centers.
max_distThe maximum allowed distance between the cationic- and aromatic-feature centers.
max_angThe maximum allowed angle between the cationic- and aromatic-feature plane normal.

Member Function Documentation

◆ getMinDistance()

double CDPL::Pharm::CationPiInteractionScore::getMinDistance ( ) const

◆ getMaxDistance()

double CDPL::Pharm::CationPiInteractionScore::getMaxDistance ( ) const

◆ getMaxAngle()

double CDPL::Pharm::CationPiInteractionScore::getMaxAngle ( ) const

◆ setDistanceScoringFunction()

void CDPL::Pharm::CationPiInteractionScore::setDistanceScoringFunction ( const DistanceScoringFunction func)

◆ setAngleScoringFunction()

void CDPL::Pharm::CationPiInteractionScore::setAngleScoringFunction ( const AngleScoringFunction func)

◆ operator()() [1/2]

double CDPL::Pharm::CationPiInteractionScore::operator() ( const Feature ftr1,
const Feature ftr2 
) const
virtual

◆ operator()() [2/2]

double CDPL::Pharm::CationPiInteractionScore::operator() ( const Math::Vector3D ftr1_pos,
const Feature ftr2 
) const
virtual

Member Data Documentation

◆ DEF_MIN_DISTANCE

constexpr double CDPL::Pharm::CationPiInteractionScore::DEF_MIN_DISTANCE = 3.5
staticconstexpr

◆ DEF_MAX_DISTANCE

constexpr double CDPL::Pharm::CationPiInteractionScore::DEF_MAX_DISTANCE = 5.5
staticconstexpr

◆ DEF_MAX_ANGLE

constexpr double CDPL::Pharm::CationPiInteractionScore::DEF_MAX_ANGLE = 30.0
staticconstexpr

The documentation for this class was generated from the following file: