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

HBondingInteractionScore. More...

#include <HBondingInteractionScore.hpp>

+ Inheritance diagram for CDPL::Pharm::HBondingInteractionScore:

Public Types

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

 HBondingInteractionScore (bool don_acc, double min_len=DEF_MIN_HB_LENGTH, double max_len=DEF_MAX_HB_LENGTH, double min_ahd_ang=DEF_MIN_AHD_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
 Constructs a HBondingInteractionScore functor with the specified constraints. More...
 
double getMinLength () const
 
double getMaxLength () const
 
double getMinAHDAngle () const
 
double getMaxAcceptorAngle () const
 
void setDistanceScoringFunction (const DistanceScoringFunction &func)
 
void setAcceptorAngleScoringFunction (const AngleScoringFunction &func)
 
void setAHDAngleScoringFunction (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_HB_LENGTH = 1.2
 
static constexpr double DEF_MAX_HB_LENGTH = 2.8
 
static constexpr double DEF_MIN_AHD_ANGLE = 150.0
 
static constexpr double DEF_MAX_ACC_ANGLE = 75.0
 

Additional Inherited Members

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

Detailed Description

HBondingInteractionScore.

Member Typedef Documentation

◆ SharedPointer

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

◆ DistanceScoringFunction

◆ AngleScoringFunction

Constructor & Destructor Documentation

◆ HBondingInteractionScore()

CDPL::Pharm::HBondingInteractionScore::HBondingInteractionScore ( bool  don_acc,
double  min_len = DEF_MIN_HB_LENGTH,
double  max_len = DEF_MAX_HB_LENGTH,
double  min_ahd_ang = DEF_MIN_AHD_ANGLE,
double  max_acc_ang = DEF_MAX_ACC_ANGLE 
)

Constructs a HBondingInteractionScore functor with the specified constraints.

Parameters
don_acctrue if the first feature argument represents the donor- and the second one the acceptor-feature, and false otherwise.
min_lenThe minimum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
max_lenThe maximum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
min_ahd_angThe minimum allowed angle between the acceptor-feature, hydrogen-atom and donor-feature.
max_acc_angThe maximum allowed angle between the H-bond direction and the acceptor-feature vector.

Member Function Documentation

◆ getMinLength()

double CDPL::Pharm::HBondingInteractionScore::getMinLength ( ) const

◆ getMaxLength()

double CDPL::Pharm::HBondingInteractionScore::getMaxLength ( ) const

◆ getMinAHDAngle()

double CDPL::Pharm::HBondingInteractionScore::getMinAHDAngle ( ) const

◆ getMaxAcceptorAngle()

double CDPL::Pharm::HBondingInteractionScore::getMaxAcceptorAngle ( ) const

◆ setDistanceScoringFunction()

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

◆ setAcceptorAngleScoringFunction()

void CDPL::Pharm::HBondingInteractionScore::setAcceptorAngleScoringFunction ( const AngleScoringFunction func)

◆ setAHDAngleScoringFunction()

void CDPL::Pharm::HBondingInteractionScore::setAHDAngleScoringFunction ( const AngleScoringFunction func)

◆ operator()() [1/2]

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

◆ operator()() [2/2]

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

Member Data Documentation

◆ DEF_MIN_HB_LENGTH

constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MIN_HB_LENGTH = 1.2
staticconstexpr

◆ DEF_MAX_HB_LENGTH

constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MAX_HB_LENGTH = 2.8
staticconstexpr

◆ DEF_MIN_AHD_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MIN_AHD_ANGLE = 150.0
staticconstexpr

◆ DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MAX_ACC_ANGLE = 75.0
staticconstexpr

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