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.

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...

Member Function Documentation

constantImpl()

double ENM::HCA::constantImpl ( const loos::GCoord & u, const loos::GCoord & v, const loos::GCoord & d )

inlinevirtual

Implementation of the spring constant calculation.

Implements ENM::UniformSpringFunction.

name()

std::string ENM::HCA::name ( ) const

inlinevirtual

Name for this particular spring function.

Implements ENM::SpringFunction.

paramSize()

uint ENM::HCA::paramSize ( ) const

inlinevirtual

How many internal constants there are.

Implements ENM::SpringFunction.

setParams()

Params ENM::HCA::setParams ( const Params & konst )

inlinevirtual

Sets the internal constants, returning the unused ones.

Implements ENM::SpringFunction.

validParams()

bool ENM::HCA::validParams ( ) const

inlinevirtual

Determines if the internal constants are "valid".

Implements ENM::SpringFunction.

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

• Packages/ElasticNetworks/spring_functions.hpp