ForceFields::MMFF::MMFFStbnCollection Class Reference

#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 601 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFStbnCollection()

ForceFields::MMFF::MMFFStbnCollection::MMFFStbnCollection

(

std::string

mmffStbn = ""

)

References d_params.

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 607 of file MMFF/Params.h.

References d_iAtomType, d_jAtomType, d_kAtomType, d_params, and d_stretchBendType.

Member Data Documentation

d_iAtomType

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

atom type vector for atom i

Definition at line 676 of file MMFF/Params.h.

Referenced by getMMFFStbnParams().

d_jAtomType

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

atom type vector for atom j

Definition at line 677 of file MMFF/Params.h.

Referenced by getMMFFStbnParams().

d_kAtomType

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

atom type vector for atom k

Definition at line 678 of file MMFF/Params.h.

Referenced by getMMFFStbnParams().

d_params

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

the parameter vector

Definition at line 675 of file MMFF/Params.h.

Referenced by getMMFFStbnParams(), and MMFFStbnCollection().

d_stretchBendType

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

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

Definition at line 680 of file MMFF/Params.h.

Referenced by getMMFFStbnParams().

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

• MMFF/Params.h