Params.h File Reference

#include <RDGeneral/export.h>
#include <memory>
#include <string>
#include <cmath>
#include <map>
#include <algorithm>

Go to the source code of this file.

Classes
class	ForceFields::UFF::UFFBond
	class to store UFF parameters for bond stretching More...
class	ForceFields::UFF::UFFAngle
	class to store UFF parameters for angle bending More...
class	ForceFields::UFF::UFFTor
	class to store UFF parameters for torsions More...
class	ForceFields::UFF::UFFInv
	class to store UFF parameters for inversions More...
class	ForceFields::UFF::UFFVdW
	class to store UFF parameters for van der Waals interactions More...
class	ForceFields::UFF::AtomicParams
	class to store atomic parameters for the Universal Force Field More...
class	ForceFields::UFF::ParamCollection
	singleton class for retrieving UFF AtomParams More...

Namespaces
namespace	ForceFields
namespace	ForceFields::UFF
namespace	ForceFields::UFF::Params

Macros
#define	M_PI   3.14159265358979323846

Functions
bool	ForceFields::UFF::isDoubleZero (const double x)
void	ForceFields::UFF::clipToOne (double &x)

Variables
constexpr double	ForceFields::UFF::DEG2RAD = M_PI / 180.0
constexpr double	ForceFields::UFF::RAD2DEG = 180.0 / M_PI
const double	ForceFields::UFF::Params::lambda = 0.1332
	scaling factor for rBO correction
const double	ForceFields::UFF::Params::G = 332.06
	bond force constant prefactor
const double	ForceFields::UFF::Params::amideBondOrder
	special case bond order for amide C-N bonds.

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Definition at line 21 of file UFF/Params.h.