RDKit
Open-source cheminformatics and machine learning.
ForceFields::MMFF::MMFFAngleCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFAngleoperator() (const MMFFDefCollection *mmffDef, const unsigned int angleType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType) const
 Looks up the parameters for a particular key and returns them. More...
 
 MMFFAngleCollection (std::string mmffAngle="")
 

Public Attributes

std::vector< MMFFAngled_params
 the parameter vector More...
 
std::vector< std::uint8_t > d_iAtomType
 
std::vector< std::uint8_t > d_jAtomType
 atom type vector for atom i More...
 
std::vector< std::uint8_t > d_kAtomType
 atom type vector for atom j More...
 
std::vector< std::uint8_t > d_angleType
 atom type vector for atom k More...
 

Detailed Description

Definition at line 555 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFAngleCollection()

ForceFields::MMFF::MMFFAngleCollection::MMFFAngleCollection ( std::string  mmffAngle = "")

Member Function Documentation

◆ operator()()

const MMFFAngle* ForceFields::MMFF::MMFFAngleCollection::operator() ( const MMFFDefCollection mmffDef,
const unsigned int  angleType,
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 MMFFAngle object, NULL on failure.

Definition at line 561 of file MMFF/Params.h.

Member Data Documentation

◆ d_angleType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_angleType

atom type vector for atom k

Definition at line 665 of file MMFF/Params.h.

◆ d_iAtomType

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

Definition at line 662 of file MMFF/Params.h.

◆ d_jAtomType

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

atom type vector for atom i

Definition at line 663 of file MMFF/Params.h.

◆ d_kAtomType

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

atom type vector for atom j

Definition at line 664 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFAngle> ForceFields::MMFF::MMFFAngleCollection::d_params

the parameter vector

Definition at line 661 of file MMFF/Params.h.


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