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

HBondingInteractionConstraint. More...

#include <HBondingInteractionConstraint.hpp>

Public Member Functions

 HBondingInteractionConstraint (bool don_acc, double min_len=DEF_MIN_HB_LENGTH, double max_len=DEF_MAX_HB_LENGTH, double min_ahd_ang=DEF_MIN_AHD_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
 Constructs a HBondingInteractionConstraint functor with the specified constraints. More...
 
double getMinLength () const
 
double getMaxLength () const
 
double getMinAHDAngle () const
 
double getMaxAcceptorAngle () const
 
bool operator() (const Feature &ftr1, const Feature &ftr2) const
 

Static Public Attributes

static constexpr double DEF_MIN_HB_LENGTH = 1.2
 
static constexpr double DEF_MAX_HB_LENGTH = 2.8
 
static constexpr double DEF_MIN_AHD_ANGLE = 130.0
 
static constexpr double DEF_MAX_ACC_ANGLE = 85.0
 

Detailed Description

HBondingInteractionConstraint.

Constructor & Destructor Documentation

◆ HBondingInteractionConstraint()

CDPL::Pharm::HBondingInteractionConstraint::HBondingInteractionConstraint ( bool  don_acc,
double  min_len = DEF_MIN_HB_LENGTH,
double  max_len = DEF_MAX_HB_LENGTH,
double  min_ahd_ang = DEF_MIN_AHD_ANGLE,
double  max_acc_ang = DEF_MAX_ACC_ANGLE 
)
inline

Constructs a HBondingInteractionConstraint functor with the specified constraints.

Parameters
don_acctrue if the first feature argument represents the donor- and the second one the acceptor-feature, and false otherwise.
min_lenThe minimum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
max_lenThe maximum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
min_ahd_angThe minimum allowed angle between the acceptor-feature, hydrogen-atom and donor-feature.
max_acc_angThe maximum allowed angle between the H-bond direction and the acceptor-feature vector.

Member Function Documentation

◆ getMinLength()

double CDPL::Pharm::HBondingInteractionConstraint::getMinLength ( ) const

◆ getMaxLength()

double CDPL::Pharm::HBondingInteractionConstraint::getMaxLength ( ) const

◆ getMinAHDAngle()

double CDPL::Pharm::HBondingInteractionConstraint::getMinAHDAngle ( ) const

◆ getMaxAcceptorAngle()

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

◆ operator()()

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

Member Data Documentation

◆ DEF_MIN_HB_LENGTH

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MIN_HB_LENGTH = 1.2
staticconstexpr

◆ DEF_MAX_HB_LENGTH

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MAX_HB_LENGTH = 2.8
staticconstexpr

◆ DEF_MIN_AHD_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MIN_AHD_ANGLE = 130.0
staticconstexpr

◆ DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MAX_ACC_ANGLE = 85.0
staticconstexpr

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