ForceFields::UFF Namespace Reference

Namespaces
namespace	Params
namespace	Utils

Classes
class	AngleBendContrib
	The angle-bend term for the Universal Force Field. 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	InversionContrib
	The inversion term for the Universal Force Field. More...
class	InversionContribs
	A term to capture all Inversion Contributionss. More...
struct	InversionContribsParams
class	ParamCollection
	singleton class for retrieving UFF AtomParams More...
class	TorsionAngleContrib
	the torsion term for the Universal Force Field 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...

Typedefs
using	AngleConstraintContrib = ForceFields::AngleConstraintContrib
using	DistanceConstraintContrib = ForceFields::DistanceConstraintContrib
using	PositionConstraintContrib = ForceFields::PositionConstraintContrib
using	TorsionConstraintContrib = ForceFields::TorsionConstraintContrib

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

Variables
constexpr double	DEG2RAD = M_PI / 180.0
constexpr double	RAD2DEG = 180.0 / M_PI

Typedef Documentation

AngleConstraintContrib

using ForceFields::UFF::AngleConstraintContrib = typedef ForceFields::AngleConstraintContrib

Definition at line 17 of file UFF/AngleConstraint.h.

DistanceConstraintContrib

using ForceFields::UFF::DistanceConstraintContrib = typedef ForceFields::DistanceConstraintContrib

Definition at line 17 of file UFF/DistanceConstraint.h.

PositionConstraintContrib

using ForceFields::UFF::PositionConstraintContrib = typedef ForceFields::PositionConstraintContrib

Definition at line 17 of file UFF/PositionConstraint.h.

TorsionConstraintContrib

using ForceFields::UFF::TorsionConstraintContrib = typedef ForceFields::TorsionConstraintContrib

Definition at line 17 of file UFF/TorsionConstraint.h.

Function Documentation

clipToOne()

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

inline

Definition at line 32 of file UFF/Params.h.

isDoubleZero()

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

inline

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

Variable Documentation

DEG2RAD

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

constexpr

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

RAD2DEG

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

constexpr

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