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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< MMFFTord_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 817 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFTorCollection()

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

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 823 of file MMFF/Params.h.

Member Data Documentation

◆ d_iAtomType

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

atom type vector for atom i

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

◆ d_jAtomType

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

atom type vector for atom j

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

◆ d_kAtomType

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

atom type vector for atom k

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

◆ d_lAtomType

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

atom type vector for atom l

Definition at line 955 of file MMFF/Params.h.

◆ d_params

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

the parameter vector

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

◆ d_torType

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

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

Definition at line 957 of file MMFF/Params.h.


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