Main Page | Namespace List | Class Hierarchy | Alphabetical List | Class List | File List | Namespace Members | Class Members | File Members | Related Pages

ObjCryst::ZMoveMinimizer Class Reference

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

Inheritance diagram for ObjCryst::ZMoveMinimizer:

Inheritance graph
[legend]
Collaboration diagram for ObjCryst::ZMoveMinimizer:

Collaboration graph
[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

ZScatterermpZScatt
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.

void ObjCryst::ZMoveMinimizer::MinimizeChange long  nbTrial = 10000  ) 
 

void ObjCryst::ZMoveMinimizer::RecordConformation  ) 
 

void ObjCryst::ZMoveMinimizer::SetZAtomWeight const CrystVector_REAL  weight  ) 
 


Member Data Documentation

CrystVector_REAL ObjCryst::ZMoveMinimizer::mAtomWeight [private]
 

MonteCarloObj ObjCryst::ZMoveMinimizer::mOptimObj [private]
 

ZScatterer* ObjCryst::ZMoveMinimizer::mpZScatt [private]
 

CrystVector_REAL ObjCryst::ZMoveMinimizer::mXCoord0 [private]
 

CrystVector_REAL ObjCryst::ZMoveMinimizer::mYCoord0 [private]
 

CrystVector_REAL ObjCryst::ZMoveMinimizer::mZCoord0 [private]
 


The documentation for this class was generated from the following file:
Generated on Tue Nov 14 15:05:33 2006 for ObjCryst++ by doxygen 1.3.6