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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< MMFFStbnd_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 602 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 608 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 677 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 678 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 679 of file MMFF/Params.h.

◆ d_params

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

the parameter vector

Definition at line 676 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 681 of file MMFF/Params.h.


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