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...

Function Documentation

◆ clipToOne()

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

inline

Definition at line 31 of file UFF/Params.h.

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

inline

Definition at line 28 of file UFF/Params.h.

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

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

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

Definition at line 27 of file UFF/Params.h.