ForceFields::MMFF Namespace Reference

Namespaces
namespace	Utils

Classes
class	AngleBendContrib
	The angle-bend term for MMFF. More...
class	BondStretchContrib
	The bond-stretch term for MMFF. More...
class	NonbondedContrib
	combined vdW and charge terms for MMFF More...
class	VdWContrib
	the van der Waals term for MMFF More...
class	EleContrib
	the electrostatic term for MMFF More...
class	OopBendContrib
	the out-of-plane term for MMFF More...
class	MMFFDef
	class to store MMFF atom type equivalence levels More...
class	MMFFProp
	class to store MMFF Properties More...
class	MMFFPBCI
	class to store MMFF Partial Bond Charge Increments More...
class	MMFFChg
class	MMFFBond
	class to store MMFF parameters for bond stretching More...
class	MMFFHerschbachLaurie
class	MMFFCovRadPauEle
class	MMFFAngle
	class to store MMFF parameters for angle bending More...
class	MMFFStbn
	class to store MMFF parameters for stretch-bending More...
class	MMFFOop
	class to store MMFF parameters for out-of-plane bending More...
class	MMFFTor
	class to store MMFF parameters for torsions More...
class	MMFFVdW
	class to store MMFF parameters for non-bonded Van der Waals More...
class	MMFFVdWRijstarEps
class	MMFFAromCollection
class	MMFFDefCollection
class	MMFFPropCollection
class	MMFFPBCICollection
class	MMFFChgCollection
class	MMFFBondCollection
class	MMFFBndkCollection
class	MMFFHerschbachLaurieCollection
class	MMFFCovRadPauEleCollection
class	MMFFAngleCollection
class	MMFFStbnCollection
class	MMFFDfsbCollection
class	MMFFOopCollection
class	MMFFTorCollection
class	MMFFVdWCollection
class	StretchBendContrib
	The angle-bend term for MMFF. More...
class	TorsionAngleContrib
	the torsion term for MMFF 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
constexpr double	MDYNE_A_TO_KCAL_MOL = 143.9325

Typedef Documentation

AngleConstraintContrib

using ForceFields::MMFF::AngleConstraintContrib = ForceFields::AngleConstraintContrib

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

DistanceConstraintContrib

using ForceFields::MMFF::DistanceConstraintContrib = ForceFields::DistanceConstraintContrib

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

PositionConstraintContrib

using ForceFields::MMFF::PositionConstraintContrib = ForceFields::PositionConstraintContrib

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

TorsionConstraintContrib

using ForceFields::MMFF::TorsionConstraintContrib = ForceFields::TorsionConstraintContrib

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

Function Documentation

clipToOne()

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

inline

Definition at line 45 of file MMFF/Params.h.

isDoubleZero()

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

inline

Definition at line 42 of file MMFF/Params.h.

Variable Documentation

DEG2RAD

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

constexpr

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

MDYNE_A_TO_KCAL_MOL

double ForceFields::MMFF::MDYNE_A_TO_KCAL_MOL = 143.9325

constexpr

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

RAD2DEG

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

constexpr

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