10 #ifndef _RD_UFFATOMTYPER_H__ 11 #define _RD_UFFATOMTYPER_H__ 44 bool tolerateChargeMismatch=
true);
class to store atomic parameters for the Universal Force Field
bool getUFFVdWParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFVdW &uffVdWParams)
bool getUFFAngleBendParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, ForceFields::UFF::UFFAngle &uffAngleBendParams)
ROMol is a molecule class that is intended to have a fixed topology.
std::pair< AtomicParamVect, bool > getAtomTypes(const ROMol &mol, const std::string ¶mData="")
bool getUFFInversionParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFInv &uffInversionParams)
class to store UFF parameters for van der Waals interactions
Includes a bunch of functionality for handling Atom and Bond queries.
class to store UFF parameters for bond stretching
std::vector< const ForceFields::UFF::AtomicParams * > AtomicParamVect
bool getUFFBondStretchParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFBond &uffBondStretchParams)
class to store UFF parameters for angle bending
bool getUFFTorsionParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFTor &uffTorsionParams)
class to store UFF parameters for inversions
class to store UFF parameters for torsions
The class for representing atoms.