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ForceFields::MMFF::MMFFBondCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFBondoperator() (const unsigned int bondType, const unsigned int atomType, const unsigned int nbrAtomType) const
 Looks up the parameters for a particular key and returns them. More...
 
 MMFFBondCollection (std::string mmffBond="")
 

Public Attributes

std::vector< MMFFBondd_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_bondType
 atom type vector for atom j More...
 

Detailed Description

Definition at line 335 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFBondCollection()

ForceFields::MMFF::MMFFBondCollection::MMFFBondCollection ( std::string  mmffBond = "")

Member Function Documentation

◆ operator()()

const MMFFBond* ForceFields::MMFF::MMFFBondCollection::operator() ( const unsigned int  bondType,
const unsigned int  atomType,
const unsigned int  nbrAtomType 
) const
inline

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

Returns
a pointer to the MMFFBond object, NULL on failure.

Definition at line 341 of file MMFF/Params.h.

Member Data Documentation

◆ d_bondType

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

atom type vector for atom j

Definition at line 404 of file MMFF/Params.h.

◆ d_iAtomType

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

Definition at line 402 of file MMFF/Params.h.

◆ d_jAtomType

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

atom type vector for atom i

Definition at line 403 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFBond> ForceFields::MMFF::MMFFBondCollection::d_params

the parameter vector

Definition at line 401 of file MMFF/Params.h.


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