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

XBondingInteractionConstraint. More...

#include <XBondingInteractionConstraint.hpp>

Public Member Functions

 XBondingInteractionConstraint (bool don_acc, double min_ax_dist=DEF_MIN_AX_DISTANCE, double max_ax_dist=DEF_MAX_AX_DISTANCE, double min_axb_ang=DEF_MIN_AXB_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
 Constructs a XBondingInteractionConstraint functor with the specified constraints. More...
 
double getMinAXDistance () const
 
double getMaxAXDistance () const
 
double getMinAXBAngle () const
 
double getMaxAcceptorAngle () const
 
bool operator() (const Feature &ftr1, const Feature &ftr2) const
 

Static Public Attributes

static constexpr double DEF_MIN_AX_DISTANCE = 1.6
 
static constexpr double DEF_MAX_AX_DISTANCE = 3.75
 
static constexpr double DEF_MIN_AXB_ANGLE = 135.0
 
static constexpr double DEF_MAX_ACC_ANGLE = 45.0
 

Detailed Description

XBondingInteractionConstraint.

Constructor & Destructor Documentation

◆ XBondingInteractionConstraint()

CDPL::Pharm::XBondingInteractionConstraint::XBondingInteractionConstraint ( bool  don_acc,
double  min_ax_dist = DEF_MIN_AX_DISTANCE,
double  max_ax_dist = DEF_MAX_AX_DISTANCE,
double  min_axb_ang = DEF_MIN_AXB_ANGLE,
double  max_acc_ang = DEF_MAX_ACC_ANGLE 
)
inline

Constructs a XBondingInteractionConstraint 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_ax_distThe minimum allowed distance between the halogen-atom and the acceptor-feature.
max_ax_distThe maximum allowed distance between the halogen-atom and the acceptor-feature.
min_axb_angThe minimum allowed angle between the vectors halogen->acceptor snd halogen->bound atom.
max_acc_angThe maximum allowed angle deviation from the acceptor's preferred X-bonding direction.

Member Function Documentation

◆ getMinAXDistance()

double CDPL::Pharm::XBondingInteractionConstraint::getMinAXDistance ( ) const

◆ getMaxAXDistance()

double CDPL::Pharm::XBondingInteractionConstraint::getMaxAXDistance ( ) const

◆ getMinAXBAngle()

double CDPL::Pharm::XBondingInteractionConstraint::getMinAXBAngle ( ) const

◆ getMaxAcceptorAngle()

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

◆ operator()()

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

Member Data Documentation

◆ DEF_MIN_AX_DISTANCE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MIN_AX_DISTANCE = 1.6
staticconstexpr

◆ DEF_MAX_AX_DISTANCE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MAX_AX_DISTANCE = 3.75
staticconstexpr

◆ DEF_MIN_AXB_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MIN_AXB_ANGLE = 135.0
staticconstexpr

◆ DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MAX_ACC_ANGLE = 45.0
staticconstexpr

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