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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Classes | |
class | ForceFields::UFF::AngleBendContrib |
The angle-bend term for the Universal Force Field. More... | |
Namespaces | |
ForceFields | |
ForceFields::UFF | |
ForceFields::UFF::Utils | |
Functions | |
RDKIT_FORCEFIELD_EXPORT double | ForceFields::UFF::Utils::calcAngleForceConstant (double theta0, double bondOrder12, double bondOrder23, const AtomicParams *at1Params, const AtomicParams *at2Params, const AtomicParams *at3Params) |
Calculate the force constant for an angle bend. More... | |
RDKIT_FORCEFIELD_EXPORT void | ForceFields::UFF::Utils::calcAngleBendGrad (RDGeom::Point3D *r, double *dist, double **g, double &dE_dTheta, double &cosTheta, double &sinTheta) |