RDKit
Open-source cheminformatics and machine learning.
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#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< MMFFTor > | 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_lAtomType |
atom type vector for atom l | |
std::vector< std::uint8_t > | d_torType |
torsion type vector for angle i-j-k-l | |
Definition at line 817 of file MMFF/Params.h.
ForceFields::MMFF::MMFFTorCollection::MMFFTorCollection | ( | const bool | isMMFFs, |
std::string | mmffTor = "" |
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 823 of file MMFF/Params.h.
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.
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.
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.
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.
std::vector<MMFFTor> ForceFields::MMFF::MMFFTorCollection::d_params |
the parameter vector
Definition at line 951 of file MMFF/Params.h.
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.