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

OrthogonalPiPiInteractionScore. More...

#include <OrthogonalPiPiInteractionScore.hpp>

+ Inheritance diagram for CDPL::Pharm::OrthogonalPiPiInteractionScore:

Public Types

typedef std::shared_ptr< OrthogonalPiPiInteractionScoreSharedPointer
 A reference-counted smart pointer [SHPTR] for dynamically allocated OrthogonalPiPiInteractionScore 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

 OrthogonalPiPiInteractionScore (double min_h_dist=DEF_MIN_H_DISTANCE, double max_h_dist=DEF_MAX_H_DISTANCE, double max_v_dist=DEF_MAX_V_DISTANCE, double max_ang=DEF_MAX_ANGLE)
 Constructs a OrthogonalPiPiInteractionScore functor with the specified constraints. More...
 
double getMinHDistance () const
 
double getMaxHDistance () const
 
double getMaxVDistance () 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_MAX_V_DISTANCE = 1.4
 
static constexpr double DEF_MIN_H_DISTANCE = 4.0
 
static constexpr double DEF_MAX_H_DISTANCE = 6.0
 
static constexpr double DEF_MAX_ANGLE = 20.0
 

Additional Inherited Members

- Protected Member Functions inherited from CDPL::Pharm::FeatureInteractionScore
 FeatureInteractionScore ()
 

Detailed Description

OrthogonalPiPiInteractionScore.

Member Typedef Documentation

◆ SharedPointer

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

◆ DistanceScoringFunction

◆ AngleScoringFunction

Constructor & Destructor Documentation

◆ OrthogonalPiPiInteractionScore()

CDPL::Pharm::OrthogonalPiPiInteractionScore::OrthogonalPiPiInteractionScore ( double  min_h_dist = DEF_MIN_H_DISTANCE,
double  max_h_dist = DEF_MAX_H_DISTANCE,
double  max_v_dist = DEF_MAX_V_DISTANCE,
double  max_ang = DEF_MAX_ANGLE 
)

Constructs a OrthogonalPiPiInteractionScore functor with the specified constraints.

Parameters
min_h_distThe minimum allowed aromatic ring center distance in the plane of the vertically oriented ring.
max_h_distThe maximum allowed aromatic ring center distance in the plane of the vertically oriented ring.
max_v_distThe maximum allowed distance distance of the center of the horizontally oriented aromatic ring to the plane of the vertically oriented ring.
max_angThe maximum allowed angle deviation from 90° of the two ring-plane orientation vectors.

Member Function Documentation

◆ getMinHDistance()

double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMinHDistance ( ) const

◆ getMaxHDistance()

double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxHDistance ( ) const

◆ getMaxVDistance()

double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxVDistance ( ) const

◆ getMaxAngle()

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

◆ setDistanceScoringFunction()

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

◆ setAngleScoringFunction()

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

◆ operator()() [1/2]

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

◆ operator()() [2/2]

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

Member Data Documentation

◆ DEF_MAX_V_DISTANCE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_V_DISTANCE = 1.4
staticconstexpr

◆ DEF_MIN_H_DISTANCE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MIN_H_DISTANCE = 4.0
staticconstexpr

◆ DEF_MAX_H_DISTANCE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_H_DISTANCE = 6.0
staticconstexpr

◆ DEF_MAX_ANGLE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_ANGLE = 20.0
staticconstexpr

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