#include <Params.h>

Public Member Functions
const std::pair< bool, const MMFFStbn * >	getMMFFStbnParams (const unsigned int stretchBendType, const unsigned int bondType1, const unsigned int bondType2, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType) const
	Looks up the parameters for a particular key and returns them.

	MMFFStbnCollection (std::string mmffStbn="")

Public Attributes
std::vector< MMFFStbn >	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_stretchBendType
	stretch-bend type vector for angle i-j-k

Detailed Description

Definition at line 668 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFStbnCollection()

ForceFields::MMFF::MMFFStbnCollection::MMFFStbnCollection ( std::string mmffStbn = "" )

Member Function Documentation

◆ getMMFFStbnParams()

const std::pair< bool, const MMFFStbn * > ForceFields::MMFF::MMFFStbnCollection::getMMFFStbnParams	(	const unsigned int	stretchBendType,
		const unsigned int	bondType1,
		const unsigned int	bondType2,
		const unsigned int	iAtomType,
		const unsigned int	jAtomType,
		const unsigned int	kAtomType ) const

inline

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

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

Definition at line 674 of file MMFF/Params.h.

Member Data Documentation

◆ d_iAtomType

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

atom type vector for atom i

Definition at line 760 of file MMFF/Params.h.

◆ d_jAtomType

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

atom type vector for atom j

Definition at line 761 of file MMFF/Params.h.

◆ d_kAtomType

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

atom type vector for atom k

Definition at line 762 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFStbn> ForceFields::MMFF::MMFFStbnCollection::d_params

the parameter vector

Definition at line 759 of file MMFF/Params.h.

◆ d_stretchBendType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFStbnCollection::d_stretchBendType

stretch-bend type vector for angle i-j-k

Definition at line 764 of file MMFF/Params.h.

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

MMFF/Params.h

Public Member Functions

Public Attributes