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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <ForceField/Contrib.h>
#include <boost/tuple/tuple.hpp>
#include <vector>
Go to the source code of this file.
Classes | |
class | ForceFields::CrystalFF::TorsionAngleContribM6 |
the torsion term for multiplicity m = 1 - 6 More... | |
Namespaces | |
RDGeom | |
ForceFields | |
ForceFields::CrystalFF | |
Functions | |
RDKIT_FORCEFIELDHELPERS_EXPORT double | ForceFields::CrystalFF::calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi) |
calculates and returns the torsional energy More... | |