ENM::SuperBlock Class Reference

This class creates superblocks in a hessian. More...

#include <hessian.hpp>

Inheritance diagram for ENM::SuperBlock:

Collaboration diagram for ENM::SuperBlock:

Public Member Functions
	SuperBlock (SpringFunction *func, const loos::AtomicGroup &nodelist)
	Constructor taking a spring function and a list of nodes.
	SuperBlock (const SuperBlock &b)
uint	size () const
virtual SpringFunction::Params	setParams (const SpringFunction::Params &v)
	Forwards to the contained SpringFunction...
virtual bool	validParams () const
	Forwards to the contained SpringFunction...
virtual uint	paramSize () const
	Forwards to the contained SpringFunction...
virtual loos::DoubleMatrix	block (const uint j, const uint i)
	Returns a 3x3 matrix representing a superblock in the Hessian for the two nodes.

Protected Member Functions
loos::DoubleMatrix	blockImpl (const uint j, const uint i, SpringFunction *fptr)
	Implementation of the superblock calculation.

Protected Attributes
SpringFunction *	springs
loos::AtomicGroup	nodes

Detailed Description

This class creates superblocks in a hessian.

This is the base class for defining elements (superblocks) in the Hessian. Note that this class does NOT use NVI, so derived classes should verify that they have valid args for the block() function.

Constructor & Destructor Documentation

SuperBlock()

ENM::SuperBlock::SuperBlock ( SpringFunction * func, const loos::AtomicGroup & nodelist )

inline

Constructor taking a spring function and a list of nodes.

Arguments:

• func SpringFunction to use to determine spring constants between nodes
• nodelist List of nodes in the model

For example, to compute a hessian using the HCA method,

SpringFunction *spring = new HCA;
SuperBlock *blocker = new SuperBlock(spring, model);

Member Function Documentation

block()

virtual loos::DoubleMatrix ENM::SuperBlock::block ( const uint j, const uint i )

inlinevirtual

Returns a 3x3 matrix representing a superblock in the Hessian for the two nodes.

Reimplemented in ENM::BoundSuperBlock.

blockImpl()

loos::DoubleMatrix ENM::SuperBlock::blockImpl ( const uint j, const uint i, SpringFunction * fptr )

inlineprotected

Implementation of the superblock calculation.

This is the actual implementation of the SuperBlock calculation. In most cases, derived clases will probably want to use this but with alternative spring functions...

paramSize()

virtual uint ENM::SuperBlock::paramSize ( ) const

inlinevirtual

Forwards to the contained SpringFunction...

Reimplemented in ENM::BoundSuperBlock.

setParams()

virtual SpringFunction::Params ENM::SuperBlock::setParams ( const SpringFunction::Params & v )

inlinevirtual

Forwards to the contained SpringFunction...

Reimplemented in ENM::BoundSuperBlock.

validParams()

virtual bool ENM::SuperBlock::validParams ( ) const

inlinevirtual

Forwards to the contained SpringFunction...

Reimplemented in ENM::BoundSuperBlock.

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

• Packages/ElasticNetworks/hessian.hpp