RDMIF::MMFFVdWaals Class Reference

#include <MIFDescriptors.h>

Inheritance diagram for RDMIF::MMFFVdWaals:

Public Member Functions
	MMFFVdWaals (const RDKit::ROMol &mol, int confId=-1, unsigned int probeAtomType=6, bool scaling=false, double cutoff=1.0)
	constructs VdWaals object which uses MMFF94 from a molecule object
	MMFFVdWaals (const MMFFVdWaals &other)=delete
MMFFVdWaals &	operator= (const MMFFVdWaals &other)=delete
	MMFFVdWaals (MMFFVdWaals &&other)=default
MMFFVdWaals &	operator= (MMFFVdWaals &&other)=default
	~MMFFVdWaals ()=default
Public Member Functions inherited from RDMIF::VdWaals
	VdWaals ()=default
	VdWaals (const RDKit::ROMol &mol, int confId=-1, double cutoff=1.0)
	VdWaals (const VdWaals &other)=delete
VdWaals &	operator= (const VdWaals &other)=delete
	VdWaals (VdWaals &&other)=default
VdWaals &	operator= (VdWaals &&other)=default
virtual	~VdWaals ()=default
double	operator() (double x, double y, double z, double thres) const
	returns the VdW interaction at point pt in the molecules field in [kJ mol^-1]

Additional Inherited Members
Protected Member Functions inherited from RDMIF::VdWaals
void	fillVectors ()
Protected Attributes inherited from RDMIF::VdWaals
double	d_cutoff = 1.0
unsigned int	d_nAtoms = 0
std::vector< double >	d_pos
std::vector< double >	d_R_star_ij
std::vector< double >	d_wellDepth
std::unique_ptr< RDKit::ROMol >	d_mol

Detailed Description

Definition at line 329 of file MIFDescriptors.h.

Constructor & Destructor Documentation

MMFFVdWaals() [1/3]

RDMIF::MMFFVdWaals::MMFFVdWaals	(	const RDKit::ROMol &	mol,
		int	confId = -1,
		unsigned int	probeAtomType = 6,
		bool	scaling = false,
		double	cutoff = 1.0
	)

constructs VdWaals object which uses MMFF94 from a molecule object

Parameters

mol	molecule object
confId	conformation id which is used to get positions of atoms (default: -1)
probeAtomType	MMFF94 atom type for the probe atom (default: 6, sp3 oxygen)
cutoff	minimum cutoff distance [A] (default: 1.0)
scaling	scaling of VdW parameters to take hydrogen bonds into account (default: false)

MMFFVdWaals() [2/3]

RDMIF::MMFFVdWaals::MMFFVdWaals ( const MMFFVdWaals &  other )

delete

MMFFVdWaals() [3/3]

RDMIF::MMFFVdWaals::MMFFVdWaals ( MMFFVdWaals &&  other )

default

~MMFFVdWaals()

RDMIF::MMFFVdWaals::~MMFFVdWaals ( )

default

Member Function Documentation

operator=() [1/2]

MMFFVdWaals & RDMIF::MMFFVdWaals::operator= ( const MMFFVdWaals &  other )

delete

operator=() [2/2]

MMFFVdWaals & RDMIF::MMFFVdWaals::operator= ( MMFFVdWaals &&  other )

default

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

• MIFDescriptors.h