ForceFields::MMFF::MMFFTorCollection Class Reference

#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 816 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFTorCollection()

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

References d_params.

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 822 of file MMFF/Params.h.

References d_iAtomType, d_jAtomType, d_kAtomType, d_lAtomType, d_params, and d_torType.

Member Data Documentation

d_iAtomType

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

atom type vector for atom i

Definition at line 951 of file MMFF/Params.h.

Referenced by getMMFFTorParams().

d_jAtomType

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

atom type vector for atom j

Definition at line 952 of file MMFF/Params.h.

Referenced by getMMFFTorParams().

d_kAtomType

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

atom type vector for atom k

Definition at line 953 of file MMFF/Params.h.

Referenced by getMMFFTorParams().

d_lAtomType

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

atom type vector for atom l

Definition at line 954 of file MMFF/Params.h.

Referenced by getMMFFTorParams().

d_params

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

the parameter vector

Definition at line 950 of file MMFF/Params.h.

Referenced by getMMFFTorParams(), and MMFFTorCollection().

d_torType

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

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

Definition at line 956 of file MMFF/Params.h.

Referenced by getMMFFTorParams().

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

• MMFF/Params.h