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ForceFields::CrystalFF Namespace Reference

Classes

struct  CrystalFFDetails
 
struct  ExpTorsionAngle
 A structure used to the experimental torsion patterns. More...
 
class  TorsionAngleContribM6
 the torsion term for multiplicity m = 1 - 6 More...
 
class  TorsionAngleContribs
 
struct  TorsionAngleContribsParams
 

Functions

RDKIT_FORCEFIELDHELPERS_EXPORT double calcTorsionEnergy (const std::vector< double > &forceConstants, const std::vector< int > &signs, const double cosPhi)
 
RDKIT_FORCEFIELDHELPERS_EXPORT double calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi)
 calculates and returns the torsional energy
 
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
 Get the experimental torsional angles in a molecule.
 
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, std::vector< std::tuple< unsigned int, std::vector< unsigned int >, const ExpTorsionAngle * > > &torsionBonds, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
 This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
 

Function Documentation

◆ calcTorsionEnergy()

RDKIT_FORCEFIELDHELPERS_EXPORT double ForceFields::CrystalFF::calcTorsionEnergy ( const std::vector< double > &  forceConstants,
const std::vector< int > &  signs,
const double  cosPhi 
)

Calculate the torsion energy as described in 10.1021/acs.jcim.5b00654, this can be used with any i > 0.

Parameters
forceConstantsForce constants for the different cosine fits
signsPhases of the cosine fits
cosPhicosine of the torsion angle phi

◆ calcTorsionEnergyM6()

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

◆ getExperimentalTorsions() [1/2]

RDKIT_FORCEFIELDHELPERS_EXPORT void ForceFields::CrystalFF::getExperimentalTorsions ( const RDKit::ROMol mol,
CrystalFFDetails details,
bool  useExpTorsions = false,
bool  useSmallRingTorsions = false,
bool  useMacrocycleTorsions = false,
bool  useBasicKnowledge = false,
unsigned int  version = 1,
bool  verbose = false 
)

Get the experimental torsional angles in a molecule.

◆ getExperimentalTorsions() [2/2]

RDKIT_FORCEFIELDHELPERS_EXPORT void ForceFields::CrystalFF::getExperimentalTorsions ( const RDKit::ROMol mol,
CrystalFFDetails details,
std::vector< std::tuple< unsigned int, std::vector< unsigned int >, const ExpTorsionAngle * > > &  torsionBonds,
bool  useExpTorsions = false,
bool  useSmallRingTorsions = false,
bool  useMacrocycleTorsions = false,
bool  useBasicKnowledge = false,
unsigned int  version = 1,
bool  verbose = false 
)

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.