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

CationPiInteractionConstraint. More...

#include <CationPiInteractionConstraint.hpp>

Public Member Functions

 CationPiInteractionConstraint (bool aro_cat, double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE, double max_ang=DEF_MAX_ANGLE)
 Constructs a CationPiInteractionConstraint functor with the specified constraints. More...
 
double getMinDistance () const
 
double getMaxDistance () const
 
double getMaxAngle () const
 
bool operator() (const Feature &ftr1, const Feature &ftr2) const
 

Static Public Attributes

static constexpr double DEF_MIN_DISTANCE = 3.5
 
static constexpr double DEF_MAX_DISTANCE = 5.5
 
static constexpr double DEF_MAX_ANGLE = 45.0
 

Detailed Description

CationPiInteractionConstraint.

Constructor & Destructor Documentation

◆ CationPiInteractionConstraint()

CDPL::Pharm::CationPiInteractionConstraint::CationPiInteractionConstraint ( bool  aro_cat,
double  min_dist = DEF_MIN_DISTANCE,
double  max_dist = DEF_MAX_DISTANCE,
double  max_ang = DEF_MAX_ANGLE 
)
inline

Constructs a CationPiInteractionConstraint functor with the specified constraints.

Parameters
aro_cattrue if the first feature argument represents the aromatic- and the second one the cationic-feature, and false otherwise.
min_distThe minimum allowed distance between the cationic- and aromatic-feature centers.
max_distThe maximum allowed distance between the cationic- and aromatic-feature centers.
max_angThe maximum allowed angle between the cationic- and aromatic-feature plane normal.

Member Function Documentation

◆ getMinDistance()

double CDPL::Pharm::CationPiInteractionConstraint::getMinDistance ( ) const

◆ getMaxDistance()

double CDPL::Pharm::CationPiInteractionConstraint::getMaxDistance ( ) const

◆ getMaxAngle()

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

◆ operator()()

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

Member Data Documentation

◆ DEF_MIN_DISTANCE

constexpr double CDPL::Pharm::CationPiInteractionConstraint::DEF_MIN_DISTANCE = 3.5
staticconstexpr

◆ DEF_MAX_DISTANCE

constexpr double CDPL::Pharm::CationPiInteractionConstraint::DEF_MAX_DISTANCE = 5.5
staticconstexpr

◆ DEF_MAX_ANGLE

constexpr double CDPL::Pharm::CationPiInteractionConstraint::DEF_MAX_ANGLE = 45.0
staticconstexpr

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