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ForceFields::MMFF Namespace Reference

Namespaces

 Utils
 

Classes

class  AngleBendContrib
 The angle-bend term for MMFF. More...
 
class  AngleConstraintContrib
 An angle range constraint modelled after a AngleBendContrib. More...
 
class  BondStretchContrib
 The bond-stretch term for MMFF. More...
 
class  DistanceConstraintContrib
 A distance range constraint modelled after a BondStretchContrib. More...
 
class  EleContrib
 the electrostatic term for MMFF More...
 
class  MMFFAngle
 class to store MMFF parameters for angle bending More...
 
class  MMFFAngleCollection
 
class  MMFFAromCollection
 
class  MMFFBndkCollection
 
class  MMFFBond
 class to store MMFF parameters for bond stretching More...
 
class  MMFFBondCollection
 
class  MMFFChg
 
class  MMFFChgCollection
 
class  MMFFCovRadPauEle
 
class  MMFFCovRadPauEleCollection
 
class  MMFFDef
 class to store MMFF atom type equivalence levels More...
 
class  MMFFDefCollection
 
class  MMFFDfsbCollection
 
class  MMFFHerschbachLaurie
 
class  MMFFHerschbachLaurieCollection
 
class  MMFFOop
 class to store MMFF parameters for out-of-plane bending More...
 
class  MMFFOopCollection
 
class  MMFFPBCI
 class to store MMFF Partial Bond Charge Increments More...
 
class  MMFFPBCICollection
 
class  MMFFProp
 class to store MMFF Properties More...
 
class  MMFFPropCollection
 
class  MMFFStbn
 class to store MMFF parameters for stretch-bending More...
 
class  MMFFStbnCollection
 
class  MMFFTor
 class to store MMFF parameters for torsions More...
 
class  MMFFTorCollection
 
class  MMFFVdW
 class to store MMFF parameters for non-bonded Van der Waals More...
 
class  MMFFVdWCollection
 
class  MMFFVdWRijstarEps
 
class  OopBendContrib
 the out-of-plane term for MMFF More...
 
class  PositionConstraintContrib
 A position constraint of the type 0.5k * deltaX^2. More...
 
class  StretchBendContrib
 The angle-bend term for MMFF. More...
 
class  TorsionAngleContrib
 the torsion term for MMFF More...
 
class  TorsionConstraintContrib
 A dihedral angle range constraint modelled after a TorsionContrib. More...
 
class  VdWContrib
 the van der Waals term for MMFF 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
 
const double MDYNE_A_TO_KCAL_MOL = 143.9325
 

Function Documentation

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

Definition at line 44 of file MMFF/Params.h.

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

Definition at line 41 of file MMFF/Params.h.

Variable Documentation

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

Definition at line 38 of file MMFF/Params.h.

const double ForceFields::MMFF::MDYNE_A_TO_KCAL_MOL = 143.9325

Definition at line 40 of file MMFF/Params.h.

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

Definition at line 39 of file MMFF/Params.h.