ForceFields::MMFF::MMFFChgCollection Class Reference

#include <Params.h>

Public Member Functions
const std::pair< int, const MMFFChg * >	getMMFFChgParams (const unsigned int bondType, const unsigned int iAtomType, const unsigned int jAtomType) const
	Looks up the parameters for a particular key and returns them.
	MMFFChgCollection (std::string mmffChg="")
	the parameter 3D-map

Public Attributes
std::vector< MMFFChg >	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_bondType
	bond type vector for bond i-j

Detailed Description

Definition at line 245 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFChgCollection()

ForceFields::MMFF::MMFFChgCollection::MMFFChgCollection

(

std::string

mmffChg = ""

)

the parameter 3D-map

References d_params.

Member Function Documentation

getMMFFChgParams()

const std::pair< int, const MMFFChg * > ForceFields::MMFF::MMFFChgCollection::getMMFFChgParams ( const unsigned int bondType, const unsigned int iAtomType, const unsigned int jAtomType ) const

inline

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

Returns

a pointer to the MMFFChg object, NULL on failure.

Definition at line 251 of file MMFF/Params.h.

References d_bondType, d_iAtomType, d_jAtomType, and d_params.

Member Data Documentation

d_bondType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFChgCollection::d_bondType

bond type vector for bond i-j

Definition at line 305 of file MMFF/Params.h.

Referenced by getMMFFChgParams().

d_iAtomType

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

atom type vector for atom i

Definition at line 303 of file MMFF/Params.h.

Referenced by getMMFFChgParams().

d_jAtomType

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

atom type vector for atom j

Definition at line 304 of file MMFF/Params.h.

Referenced by getMMFFChgParams().

d_params

std::vector<MMFFChg> ForceFields::MMFF::MMFFChgCollection::d_params

the parameter vector

Definition at line 302 of file MMFF/Params.h.

Referenced by getMMFFChgParams(), and MMFFChgCollection().

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

• MMFF/Params.h