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

OrthogonalPiPiInteractionConstraint. More...

#include <OrthogonalPiPiInteractionConstraint.hpp>

Public Member Functions

 OrthogonalPiPiInteractionConstraint (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 OrthogonalPiPiInteractionConstraint functor with the specified constraints. More...
 
double getMinHDistance () const
 
double getMaxHDistance () const
 
double getMaxVDistance () const
 
double getMaxAngle () const
 
bool operator() (const Feature &ftr1, const Feature &ftr2) const
 

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 = 30.0
 

Detailed Description

OrthogonalPiPiInteractionConstraint.

Constructor & Destructor Documentation

◆ OrthogonalPiPiInteractionConstraint()

CDPL::Pharm::OrthogonalPiPiInteractionConstraint::OrthogonalPiPiInteractionConstraint ( 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 
)
inline

Constructs a OrthogonalPiPiInteractionConstraint 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::OrthogonalPiPiInteractionConstraint::getMinHDistance ( ) const

◆ getMaxHDistance()

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

◆ getMaxVDistance()

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

◆ getMaxAngle()

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

◆ operator()()

bool CDPL::Pharm::OrthogonalPiPiInteractionConstraint::operator() ( const Feature ftr1,
const Feature ftr2 
) const

Member Data Documentation

◆ DEF_MAX_V_DISTANCE

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

◆ DEF_MIN_H_DISTANCE

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

◆ DEF_MAX_H_DISTANCE

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

◆ DEF_MAX_ANGLE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionConstraint::DEF_MAX_ANGLE = 30.0
staticconstexpr

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