RDKit
Open-source cheminformatics and machine learning.
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#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< MMFFStbn > | 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_stretchBendType |
stretch-bend type vector for angle i-j-k | |
Definition at line 602 of file MMFF/Params.h.
ForceFields::MMFF::MMFFStbnCollection::MMFFStbnCollection | ( | std::string | mmffStbn = "" | ) |
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 608 of file MMFF/Params.h.
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.
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.
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.
std::vector<MMFFStbn> ForceFields::MMFF::MMFFStbnCollection::d_params |
the parameter vector
Definition at line 676 of file MMFF/Params.h.
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.