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

XBondingInteractionScore. More...

#include <XBondingInteractionScore.hpp>

+ Inheritance diagram for CDPL::Pharm::XBondingInteractionScore:

Public Types

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

 XBondingInteractionScore (bool don_acc, double min_ax_dist=DEF_MIN_AX_DISTANCE, double max_ax_dist=DEF_MAX_AX_DISTANCE, double min_axb_ang=DEF_MIN_AXB_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
 Constructs a XBondingInteractionScore functor with the specified scores. More...
 
double getMinAXDistance () const
 
double getMaxAXDistance () const
 
double getMinAXBAngle () const
 
double getMaxAcceptorAngle () const
 
void setDistanceScoringFunction (const DistanceScoringFunction &func)
 
void setAcceptorAngleScoringFunction (const AngleScoringFunction &func)
 
void setAXBAngleScoringFunction (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_AX_DISTANCE = 1.6
 
static constexpr double DEF_MAX_AX_DISTANCE = 4.0
 
static constexpr double DEF_MIN_AXB_ANGLE = 150.0
 
static constexpr double DEF_MAX_ACC_ANGLE = 35.0
 

Additional Inherited Members

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

Detailed Description

XBondingInteractionScore.

Member Typedef Documentation

◆ SharedPointer

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

◆ DistanceScoringFunction

◆ AngleScoringFunction

Constructor & Destructor Documentation

◆ XBondingInteractionScore()

CDPL::Pharm::XBondingInteractionScore::XBondingInteractionScore ( bool  don_acc,
double  min_ax_dist = DEF_MIN_AX_DISTANCE,
double  max_ax_dist = DEF_MAX_AX_DISTANCE,
double  min_axb_ang = DEF_MIN_AXB_ANGLE,
double  max_acc_ang = DEF_MAX_ACC_ANGLE 
)

Constructs a XBondingInteractionScore functor with the specified scores.

Parameters
don_acctrue if the first feature argument represents the donor- and the second one the acceptor-feature, and false otherwise.
min_ax_distThe minimum allowed distance between the halogen-atom and the acceptor-feature.
max_ax_distThe maximum allowed distance between the halogen-atom and the acceptor-feature.
min_axb_angThe minimum allowed angle between the vectors halogen->acceptor snd halogen->bound atom.
max_acc_angThe maximum allowed angle deviation from the acceptor's preferred X-bonding direction.

Member Function Documentation

◆ getMinAXDistance()

double CDPL::Pharm::XBondingInteractionScore::getMinAXDistance ( ) const

◆ getMaxAXDistance()

double CDPL::Pharm::XBondingInteractionScore::getMaxAXDistance ( ) const

◆ getMinAXBAngle()

double CDPL::Pharm::XBondingInteractionScore::getMinAXBAngle ( ) const

◆ getMaxAcceptorAngle()

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

◆ setDistanceScoringFunction()

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

◆ setAcceptorAngleScoringFunction()

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

◆ setAXBAngleScoringFunction()

void CDPL::Pharm::XBondingInteractionScore::setAXBAngleScoringFunction ( const AngleScoringFunction func)

◆ operator()() [1/2]

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

◆ operator()() [2/2]

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

Member Data Documentation

◆ DEF_MIN_AX_DISTANCE

constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MIN_AX_DISTANCE = 1.6
staticconstexpr

◆ DEF_MAX_AX_DISTANCE

constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MAX_AX_DISTANCE = 4.0
staticconstexpr

◆ DEF_MIN_AXB_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MIN_AXB_ANGLE = 150.0
staticconstexpr

◆ DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MAX_ACC_ANGLE = 35.0
staticconstexpr

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