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 () override=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

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)