RDKit
Open-source cheminformatics and machine learning.
ForceFields::CrystalFF Namespace Reference

Classes

class  TorsionAngleContribM6
 the torsion term for multiplicity m = 1 - 6 More...
 

Functions

double calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi)
 calculates and returns the torsional energy More...
 
void getExperimentalTorsions (const RDKit::ROMol &mol, std::vector< std::vector< int > > &expTorsionAtoms, std::vector< std::pair< std::vector< int >, std::vector< double > > > &expTorsionAngles, std::vector< std::vector< int > > &improperAtoms, bool useExpTorsions=false, bool useBasicKnowledge=false, bool verbose=false)
 Get the experimental torsional angles in a molecule. More...
 

Function Documentation

double ForceFields::CrystalFF::calcTorsionEnergyM6 ( const std::vector< double > &  V,
const std::vector< int > &  signs,
const double  cosPhi 
)

calculates and returns the torsional energy

Referenced by ForceFields::CrystalFF::TorsionAngleContribM6::copy().

void ForceFields::CrystalFF::getExperimentalTorsions ( const RDKit::ROMol mol,
std::vector< std::vector< int > > &  expTorsionAtoms,
std::vector< std::pair< std::vector< int >, std::vector< double > > > &  expTorsionAngles,
std::vector< std::vector< int > > &  improperAtoms,
bool  useExpTorsions = false,
bool  useBasicKnowledge = false,
bool  verbose = false 
)

Get the experimental torsional angles in a molecule.