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

Namespaces

 Params
 
 Utils
 

Classes

class  AngleBendContrib
 The angle-bend term for the Universal Force Field. More...
 
class  AngleConstraintContrib
 An angle range constraint modelled after a AngleBendContrib. More...
 
class  AtomicParams
 class to store atomic parameters for the Universal Force Field More...
 
class  BondStretchContrib
 The bond-stretch term for the Universal Force Field. More...
 
class  DistanceConstraintContrib
 A distance range constraint modelled after a BondStretchContrib. More...
 
class  InversionContrib
 The inversion term for the Universal Force Field. More...
 
class  ParamCollection
 singleton class for retrieving UFF AtomParams More...
 
class  PositionConstraintContrib
 A position constraint of the type 0.5k * deltaX^2. More...
 
class  TorsionAngleContrib
 the torsion term for the Universal Force Field More...
 
class  TorsionConstraintContrib
 A dihedral angle range constraint modelled after a TorsionContrib. More...
 
class  UFFAngle
 class to store UFF parameters for angle bending More...
 
class  UFFBond
 class to store UFF parameters for bond stretching More...
 
class  UFFInv
 class to store UFF parameters for inversions More...
 
class  UFFTor
 class to store UFF parameters for torsions More...
 
class  UFFVdW
 class to store UFF parameters for van der Waals interactions More...
 
class  vdWContrib
 the van der Waals term for the Universal Force Field More...
 

Functions

bool isDoubleZero (const double x)
 
void clipToOne (double &x)
 

Variables

const double DEG2RAD = M_PI / 180.0
 
const double RAD2DEG = 180.0 / M_PI
 

Function Documentation

void ForceFields::UFF::clipToOne ( double &  x)
inline

Definition at line 29 of file UFF/Params.h.

bool ForceFields::UFF::isDoubleZero ( const double  x)
inline

Definition at line 26 of file UFF/Params.h.

Variable Documentation

const double ForceFields::UFF::DEG2RAD = M_PI / 180.0

Definition at line 24 of file UFF/Params.h.

const double ForceFields::UFF::RAD2DEG = 180.0 / M_PI

Definition at line 25 of file UFF/Params.h.