LOOS  v2.3.2
ENM::HCA Class Reference

HCA method (bimodal distance-based function) More...

#include <spring_functions.hpp>

Inheritance diagram for ENM::HCA:
Collaboration diagram for ENM::HCA:

Public Member Functions

 HCA (const double rc, const double a, const double b, const double c, const double d)
 
std::string name () const
 Name for this particular spring function.
 
Params setParams (const Params &p)
 Sets the internal constants, returning the unused ones.
 
bool validParams () const
 Determines if the internal constants are "valid".
 
uint paramSize () const
 How many internal constants there are.
 
double constantImpl (const loos::GCoord &u, const loos::GCoord &v, const loos::GCoord &d)
 Implementation of the spring constant calculation.
 
- Public Member Functions inherited from ENM::UniformSpringFunction
loos::DoubleMatrix constant (const loos::GCoord &u, const loos::GCoord &v, const loos::GCoord &d)
 Actually compute the spring constant as a 3x3 matrix.
 

Additional Inherited Members

- Public Types inherited from ENM::SpringFunction
typedef std::vector< double > Params
 
- Protected Member Functions inherited from ENM::SpringFunction
double checkConstant (double d)
 Check for negative spring-constants. More...
 

Detailed Description

HCA method (bimodal distance-based function)

See Hinsen et al, Chem Phys (2000) 261:25-37

Note: The defaults are the original Hinsen constants...

\begin{eqnarray*} ar + b & \mbox{for} & r < r_c \\ c r^{-d} & \mbox{for} & r \geq r_c\\ \end{eqnarray*}

Definition at line 284 of file spring_functions.hpp.


The documentation for this class was generated from the following file: