RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const MMFFOop * | operator() (const MMFFDefCollection *mmffDef, 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. | |
MMFFOopCollection (const bool isMMFFs, std::string mmffOop="") | |
Public Attributes | |
std::vector< MMFFOop > | 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 | |
Definition at line 724 of file MMFF/Params.h.
ForceFields::MMFF::MMFFOopCollection::MMFFOopCollection | ( | const bool | isMMFFs, |
std::string | mmffOop = "" |
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 730 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_iAtomType |
atom type vector for atom i
Definition at line 810 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_jAtomType |
atom type vector for atom j
Definition at line 811 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_kAtomType |
atom type vector for atom k
Definition at line 812 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_lAtomType |
atom type vector for atom l
Definition at line 813 of file MMFF/Params.h.
std::vector<MMFFOop> ForceFields::MMFF::MMFFOopCollection::d_params |
the parameter vector
Definition at line 809 of file MMFF/Params.h.