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

FeatureGeometryMatchFunctor. More...

#include <FeatureGeometryMatchFunctor.hpp>

Public Member Functions

 FeatureGeometryMatchFunctor (double max_hba_int_dir_angle=DEF_MAX_HBA_INTERACTION_DIR_ANGLE, double max_hba_orient_dev=DEF_MAX_HBA_ORIENTATION_DEVIATION, double max_hbd_int_dir_dev=DEF_MAX_HBD_INTERACTION_DIR_DEVIATION, double max_xba_int_dir_dev=DEF_MAX_XBA_INTERACTION_DIR_DEVIATION, double max_xbd_int_dir_dev=DEF_MAX_XBD_INTERACTION_DIR_DEVIATION, double max_ar_orient_dev=DEF_MAX_AR_ORIENTATION_DEVIATION)
 
double getMaxHBAInteractionDirAngle () const
 
void setMaxHBAInteractionDirAngle (double angle)
 
double getMaxHBAOrientationDeviation () const
 
void setMaxHBAOrientationDeviation (double angle)
 
double getMaxHBDInteractionDirDeviation () const
 
void setMaxHBDInteractionDirDeviation (double angle)
 
double getMaxXBDInteractionDirDeviation () const
 
void setMaxXBDInteractionDirDeviation (double angle)
 
double getMaxXBAInteractionDirDeviation () const
 
void setMaxXBAInteractionDirDeviation (double angle)
 
double getMaxAROrientationDeviation () const
 
void setMaxAROrientationDeviation (double angle)
 
double operator() (const Feature &ftr1, const Feature &ftr2) const
 Calculates a score reflecting the goodness of the spatial feature orientation match. More...
 
double operator() (const Feature &ftr1, const Feature &ftr2, const Math::Matrix4D &xform) const
 Calculates a score reflecting the goodness of the spatial feature orientation match. More...
 

Static Public Attributes

static constexpr double DEF_MAX_HBA_INTERACTION_DIR_ANGLE = 85.0
 
static constexpr double DEF_MAX_HBA_ORIENTATION_DEVIATION = 45.0
 
static constexpr double DEF_MAX_HBD_INTERACTION_DIR_DEVIATION = 45.0
 
static constexpr double DEF_MAX_XBA_INTERACTION_DIR_DEVIATION = 45.0
 
static constexpr double DEF_MAX_XBD_INTERACTION_DIR_DEVIATION = 45.0
 
static constexpr double DEF_MAX_AR_ORIENTATION_DEVIATION = 45.0
 

Detailed Description

FeatureGeometryMatchFunctor.

Constructor & Destructor Documentation

◆ FeatureGeometryMatchFunctor()

CDPL::Pharm::FeatureGeometryMatchFunctor::FeatureGeometryMatchFunctor ( double  max_hba_int_dir_angle = DEF_MAX_HBA_INTERACTION_DIR_ANGLE,
double  max_hba_orient_dev = DEF_MAX_HBA_ORIENTATION_DEVIATION,
double  max_hbd_int_dir_dev = DEF_MAX_HBD_INTERACTION_DIR_DEVIATION,
double  max_xba_int_dir_dev = DEF_MAX_XBA_INTERACTION_DIR_DEVIATION,
double  max_xbd_int_dir_dev = DEF_MAX_XBD_INTERACTION_DIR_DEVIATION,
double  max_ar_orient_dev = DEF_MAX_AR_ORIENTATION_DEVIATION 
)

Member Function Documentation

◆ getMaxHBAInteractionDirAngle()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxHBAInteractionDirAngle ( ) const

◆ setMaxHBAInteractionDirAngle()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxHBAInteractionDirAngle ( double  angle)

◆ getMaxHBAOrientationDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxHBAOrientationDeviation ( ) const

◆ setMaxHBAOrientationDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxHBAOrientationDeviation ( double  angle)

◆ getMaxHBDInteractionDirDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxHBDInteractionDirDeviation ( ) const

◆ setMaxHBDInteractionDirDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxHBDInteractionDirDeviation ( double  angle)

◆ getMaxXBDInteractionDirDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxXBDInteractionDirDeviation ( ) const

◆ setMaxXBDInteractionDirDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxXBDInteractionDirDeviation ( double  angle)

◆ getMaxXBAInteractionDirDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxXBAInteractionDirDeviation ( ) const

◆ setMaxXBAInteractionDirDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxXBAInteractionDirDeviation ( double  angle)

◆ getMaxAROrientationDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxAROrientationDeviation ( ) const

◆ setMaxAROrientationDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxAROrientationDeviation ( double  angle)

◆ operator()() [1/2]

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

Calculates a score reflecting the goodness of the spatial feature orientation match.

Parameters
ftr1The first feature.
ftr2The second feature.
Returns
A score from 0 (=spatial deviation outside the allowed range) and 1 (optimum match) describing the goodness of the spatial orientation match of the two features.

◆ operator()() [2/2]

double CDPL::Pharm::FeatureGeometryMatchFunctor::operator() ( const Feature ftr1,
const Feature ftr2,
const Math::Matrix4D xform 
) const

Calculates a score reflecting the goodness of the spatial feature orientation match.

Parameters
ftr1The first feature.
ftr2The second feature.
xformThe transformation to apply to the spatial orientation of the second feature.
Returns
A score from 0 (=spatial deviation outside the allowed range) and 1 (optimum match) describing the goodness of the spatial orientation match of the two features.

Member Data Documentation

◆ DEF_MAX_HBA_INTERACTION_DIR_ANGLE

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_HBA_INTERACTION_DIR_ANGLE = 85.0
staticconstexpr

◆ DEF_MAX_HBA_ORIENTATION_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_HBA_ORIENTATION_DEVIATION = 45.0
staticconstexpr

◆ DEF_MAX_HBD_INTERACTION_DIR_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_HBD_INTERACTION_DIR_DEVIATION = 45.0
staticconstexpr

◆ DEF_MAX_XBA_INTERACTION_DIR_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_XBA_INTERACTION_DIR_DEVIATION = 45.0
staticconstexpr

◆ DEF_MAX_XBD_INTERACTION_DIR_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_XBD_INTERACTION_DIR_DEVIATION = 45.0
staticconstexpr

◆ DEF_MAX_AR_ORIENTATION_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_AR_ORIENTATION_DEVIATION = 45.0
staticconstexpr

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