ObjCryst::ZMoveMinimizer Class Reference

Class to minimize conformation changes for random moves. Very experimental !!! More...

Inheritance diagram for ObjCryst::ZMoveMinimizer:

[legend]Collaboration diagram for ObjCryst::ZMoveMinimizer:

[legend]List of all members.


Public Member Functions
	ZMoveMinimizer (ZScatterer &scatt)
	~ZMoveMinimizer ()
virtual REAL	GetLogLikelihood () const
	Get -log(likelihood) of the current configuration for the object.
void	RecordConformation ()
void	SetZAtomWeight (const CrystVector_REAL weight)
void	MinimizeChange (long nbTrial=10000)
Private Attributes
ZScatterer *	mpZScatt
MonteCarloObj	mOptimObj
CrystVector_REAL	mXCoord0
CrystVector_REAL	mYCoord0
CrystVector_REAL	mZCoord0
CrystVector_REAL	mAtomWeight

Detailed Description

Class to minimize conformation changes for random moves. Very experimental !!!

For internal use only.

Only used within ZScatterer.

Constructor & Destructor Documentation

ObjCryst::ZMoveMinimizer::ZMoveMinimizer ( ZScatterer & scatt )

ObjCryst::ZMoveMinimizer::~ZMoveMinimizer ( )

Member Function Documentation

virtual REAL ObjCryst::ZMoveMinimizer::GetLogLikelihood ( ) const [virtual]

Get -log(likelihood) of the current configuration for the object.
By default (no likelihood evaluation available), this is equal to 0.
This call should not be recursive, it is the task of the algorithm to get the sum of likelihoods for all objects invlolved.

Note:
contrary to the old "Cost Function" approach, with log(Likelihood) there is no 'choice' of cost function, so that it is the task of the object to give the optimized likelihood (possibly with user options).

Warning:
: this is in under heavy development, so expect changes...

Reimplemented from ObjCryst::RefinableObj.