RDKit
Open-source cheminformatics and machine learning.
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TorsionAngleM6.h File Reference
#include <RDGeneral/export.h>
#include <ForceField/Contrib.h>
#include <tuple>
#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

namespace  RDGeom
 
namespace  ForceFields
 
namespace  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