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UFF/Params.h File Reference
#include <string>
#include <cmath>
#include <map>

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

 ForceFields
 
 ForceFields::UFF
 
 ForceFields::UFF::Params
 

Macros

#define M_PI   3.14159265358979323846
 

Functions

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

Variables

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

Macro Definition Documentation

#define M_PI   3.14159265358979323846

Definition at line 18 of file UFF/Params.h.