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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_FEATUREGEOMETRYMATCHFUNCTOR_HPP
30 #define CDPL_PHARM_FEATUREGEOMETRYMATCHFUNCTOR_HPP
53 static constexpr
double DEF_MAX_HBA_INTERACTION_DIR_ANGLE = 85.0;
54 static constexpr
double DEF_MAX_HBA_ORIENTATION_DEVIATION = 45.0;
55 static constexpr
double DEF_MAX_HBD_INTERACTION_DIR_DEVIATION = 45.0;
56 static constexpr
double DEF_MAX_XBA_INTERACTION_DIR_DEVIATION = 45.0;
57 static constexpr
double DEF_MAX_XBD_INTERACTION_DIR_DEVIATION = 45.0;
58 static constexpr
double DEF_MAX_AR_ORIENTATION_DEVIATION = 45.0;
61 double max_hba_orient_dev = DEF_MAX_HBA_ORIENTATION_DEVIATION,
62 double max_hbd_int_dir_dev = DEF_MAX_HBD_INTERACTION_DIR_DEVIATION,
63 double max_xba_int_dir_dev = DEF_MAX_XBA_INTERACTION_DIR_DEVIATION,
64 double max_xbd_int_dir_dev = DEF_MAX_XBD_INTERACTION_DIR_DEVIATION,
65 double max_ar_orient_dev = DEF_MAX_AR_ORIENTATION_DEVIATION);
119 double maxHBAInteractionDirAngle;
120 double maxHBAOrientationDeviation;
121 double maxHBDInteractionDirDeviation;
122 double maxXBAInteractionDirDeviation;
123 double maxXBDInteractionDirDeviation;
124 double maxAROrientationDeviation;
129 #endif // CDPL_PHARM_FEATUREGEOMETRYMATCHFUNCTOR_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
double getMaxXBAInteractionDirDeviation() const
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
double getMaxHBAOrientationDeviation() const
void setMaxAROrientationDeviation(double angle)
double getMaxXBDInteractionDirDeviation() const
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.
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
double getMaxAROrientationDeviation() const
void setMaxXBDInteractionDirDeviation(double angle)
void setMaxXBAInteractionDirDeviation(double angle)
void setMaxHBAInteractionDirAngle(double angle)
void setMaxHBDInteractionDirDeviation(double angle)
The namespace of the Chemical Data Processing Library.
FeatureGeometryMatchFunctor.
Definition: FeatureGeometryMatchFunctor.hpp:50
void setMaxHBAOrientationDeviation(double angle)
double operator()(const Feature &ftr1, const Feature &ftr2) const
Calculates a score reflecting the goodness of the spatial feature orientation match.
double getMaxHBDInteractionDirDeviation() const
Definition of matrix data types.
Feature.
Definition: Feature.hpp:48
Definition of vector data types.