#include <Params.h>

Public Member Functions
const std::pair< const unsigned int, const MMFFTor * >	getMMFFTorParams (const MMFFDefCollection *mmffDef, const std::pair< unsigned int, unsigned int > torType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType, const unsigned int lAtomType) const
	Looks up the parameters for a particular key and returns them.

	MMFFTorCollection (const bool isMMFFs, std::string mmffTor="")

Public Attributes
std::vector< MMFFTor >	d_params
	the parameter vector

std::vector< std::uint8_t >	d_iAtomType
	atom type vector for atom i

std::vector< std::uint8_t >	d_jAtomType
	atom type vector for atom j

std::vector< std::uint8_t >	d_kAtomType
	atom type vector for atom k

std::vector< std::uint8_t >	d_lAtomType
	atom type vector for atom l

std::vector< std::uint8_t >	d_torType
	torsion type vector for angle i-j-k-l

Detailed Description

Definition at line 924 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFTorCollection()

ForceFields::MMFF::MMFFTorCollection::MMFFTorCollection	(	const bool	isMMFFs,
		std::string	mmffTor = "" )

Member Function Documentation

◆ getMMFFTorParams()

const std::pair< const unsigned int, const MMFFTor * > ForceFields::MMFF::MMFFTorCollection::getMMFFTorParams	(	const MMFFDefCollection *	mmffDef,
		const std::pair< unsigned int, unsigned int >	torType,
		const unsigned int	iAtomType,
		const unsigned int	jAtomType,
		const unsigned int	kAtomType,
		const unsigned int	lAtomType ) const

inline

Looks up the parameters for a particular key and returns them.

Returns: a pointer to the MMFFTor object, NULL on failure.

Definition at line 930 of file MMFF/Params.h.

Member Data Documentation

◆ d_iAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFTorCollection::d_iAtomType

atom type vector for atom i

Definition at line 1084 of file MMFF/Params.h.

◆ d_jAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFTorCollection::d_jAtomType

atom type vector for atom j

Definition at line 1085 of file MMFF/Params.h.

◆ d_kAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFTorCollection::d_kAtomType

atom type vector for atom k

Definition at line 1086 of file MMFF/Params.h.

◆ d_lAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFTorCollection::d_lAtomType

atom type vector for atom l

Definition at line 1087 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFTor> ForceFields::MMFF::MMFFTorCollection::d_params

the parameter vector

Definition at line 1083 of file MMFF/Params.h.

◆ d_torType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFTorCollection::d_torType

torsion type vector for angle i-j-k-l

Definition at line 1089 of file MMFF/Params.h.

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

MMFF/Params.h

Public Member Functions

Public Attributes