#include <Params.h>

Public Member Functions
const MMFFAngle *	operator() (const MMFFDefCollection *mmffDef, const unsigned int angleType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType) const
	Looks up the parameters for a particular key and returns them.

	MMFFAngleCollection (std::string mmffAngle="")

Public Attributes
std::vector< MMFFAngle >	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_angleType
	angle type vector for angle i-j-k

Detailed Description

Definition at line 508 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFAngleCollection()

ForceFields::MMFF::MMFFAngleCollection::MMFFAngleCollection ( std::string mmffAngle = "" )

Member Function Documentation

◆ operator()()

const MMFFAngle * ForceFields::MMFF::MMFFAngleCollection::operator()	(	const MMFFDefCollection *	mmffDef,
		const unsigned int	angleType,
		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 MMFFAngle object, NULL on failure.

Definition at line 514 of file MMFF/Params.h.

Member Data Documentation

◆ d_angleType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_angleType

angle type vector for angle i-j-k

Definition at line 598 of file MMFF/Params.h.

◆ d_iAtomType

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

atom type vector for atom i

Definition at line 595 of file MMFF/Params.h.

◆ d_jAtomType

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

atom type vector for atom j

Definition at line 596 of file MMFF/Params.h.

◆ d_kAtomType

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

atom type vector for atom k

Definition at line 597 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFAngle> ForceFields::MMFF::MMFFAngleCollection::d_params

the parameter vector

Definition at line 594 of file MMFF/Params.h.

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

MMFF/Params.h

Public Member Functions

Public Attributes