RDMIF::VdWaals Class Reference

Abstract class for calculation of Van der Waals interaction between probe and molecule at gridpoint pt. More...

#include <MIFDescriptors.h>

Inheritance diagram for RDMIF::VdWaals:

Public Member Functions
	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]

Protected Member Functions
void	fillVectors ()
virtual double	calcEnergy (double, double, double) const =0
virtual void	fillVdwParamVectors (unsigned int atomIdx)=0

Protected Attributes
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

Abstract class for calculation of Van der Waals interaction between probe and molecule at gridpoint pt.

Definition at line 297 of file MIFDescriptors.h.

Constructor & Destructor Documentation

VdWaals() [1/4]

RDMIF::VdWaals::VdWaals ( )

default

VdWaals() [2/4]

RDMIF::VdWaals::VdWaals	(	const RDKit::ROMol &	mol,
		int	confId = -1,
		double	cutoff = 1.0
	)

VdWaals() [3/4]

RDMIF::VdWaals::VdWaals ( const VdWaals &  other )

delete

VdWaals() [4/4]

RDMIF::VdWaals::VdWaals ( VdWaals &&  other )

default

~VdWaals()

virtual RDMIF::VdWaals::~VdWaals ( )

virtualdefault

Member Function Documentation

calcEnergy()

virtual double RDMIF::VdWaals::calcEnergy ( double  , double  , double    ) const

protectedpure virtual

fillVdwParamVectors()

virtual void RDMIF::VdWaals::fillVdwParamVectors ( unsigned int  atomIdx )

protectedpure virtual

fillVectors()

void RDMIF::VdWaals::fillVectors ( )

protected

operator()()

double RDMIF::VdWaals::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]

Parameters

x,y,z	coordinates at which the interaction is calculated
thres	squared max distance until interactions are calc.

Returns

vdW interaction energy in [kJ mol^-1]

operator=() [1/2]

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

delete

operator=() [2/2]

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

default

Member Data Documentation

d_cutoff

double RDMIF::VdWaals::d_cutoff = 1.0

protected

Definition at line 321 of file MIFDescriptors.h.

d_mol

std::unique_ptr<RDKit::ROMol> RDMIF::VdWaals::d_mol

protected

Definition at line 326 of file MIFDescriptors.h.

d_nAtoms

unsigned int RDMIF::VdWaals::d_nAtoms = 0

protected

Definition at line 322 of file MIFDescriptors.h.

d_pos

std::vector<double> RDMIF::VdWaals::d_pos

protected

Definition at line 323 of file MIFDescriptors.h.

d_R_star_ij

std::vector<double> RDMIF::VdWaals::d_R_star_ij

protected

Definition at line 324 of file MIFDescriptors.h.

d_wellDepth

std::vector<double> RDMIF::VdWaals::d_wellDepth

protected

Definition at line 325 of file MIFDescriptors.h.

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

• MIFDescriptors.h