LSQNumObj.h

/*  ObjCryst++ Object-Oriented Crystallographic Library
    (c) 2000-2002 Vincent Favre-Nicolin vincefn@users.sourceforge.net
        2000-2001 University of Geneva (Switzerland)
 
    This program is free software; you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation; either version 2 of the License, or
    (at your option) any later version.
 
    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.
 
    You should have received a copy of the GNU General Public License
    along with this program; if not, write to the Free Software
    Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
*/
/*   LSQNumObj.h
*  header file for Least-Squares refinement witn Numerical derivatives Objects
*
*/
#ifndef _LSQOBJNUM_H
#define _LSQOBJNUM_H
 
#include "ObjCryst/CrystVector/CrystVector.h"
#include "ObjCryst/RefinableObj/RefinableObj.h"
#include <string>
#include <map>
#include <list>
 
namespace ObjCryst
{
class LSQNumObj
{
   public:
      LSQNumObj(std::string objName="Unnamed LSQ object");
      ~LSQNumObj();
      void SetParIsFixed(const std::string& parName,const bool fix);
      void SetParIsFixed(const RefParType *type,const bool fix);
      void SetParIsFixed(RefinablePar &par,const bool fix);
      void SetParIsFixed(RefinableObj &obj,const bool fix);
      void UnFixAllPar();
      void SetParIsUsed(const std::string& parName,const bool use);
      void SetParIsUsed(const RefParType *type,const bool use);
      void Refine (int nbCycle=1,bool useLevenbergMarquardt=false,
                   const bool silent=false, const bool callBeginEndOptimization=true,
                   const float minChi2var=0.01);
      bool SafeRefine(std::list<RefinablePar*> vnewpar, std::list<const RefParType*> vnewpartype,
                      REAL maxChi2factor=1.01,
                      int nbCycle=1, bool useLevenbergMarquardt=false,
                      const bool silent=false, const bool callBeginEndOptimization=true,
                      const float minChi2var=0.01);
      CrystVector_REAL Sigma()const;
      CrystMatrix_REAL CorrelMatrix()const;
      void CalcRfactor()const;
      REAL Rfactor()const;
      void CalcRwFactor()const;
      REAL RwFactor()const;
      void CalcChiSquare() const;
      REAL ChiSquare()const;   //uses the weight if specified
      void SetRefinedObj(RefinableObj &obj, const unsigned int LSQFuncIndex=0, const bool init=true, const bool recursive=false);
      // Access to the full list of refined objects. The list is initially built
      // recursively from one object. This function allows to modify the list
      // of sub-objects before refinement (such as for removing certain types
      // of objects).
      //ObjRegistry<RefinableObj> &GetRefinedObjList();
      const std::map<RefinableObj*,unsigned int>& GetRefinedObjMap() const;
      std::map<RefinableObj*,unsigned int>& GetRefinedObjMap();
      RefinableObj& GetCompiledRefinedObj();
      const RefinableObj& GetCompiledRefinedObj()const;
      void SetUseSaveFileOnEachCycle(bool yesOrNo=true);
      void SetSaveFile(std::string fileName="refine.save");
      void PrintRefResults()const;
      void SetDampingFactor(const REAL newDampFact);
      void PurgeSaveFile();
      void WriteReportToFile()const;
 
      void OptimizeDerivativeSteps();
      const std::map<pair<const RefinablePar*,const RefinablePar*>,REAL > &GetVarianceCovarianceMap()const;
      void PrepareRefParList(const bool copy_param=false);
 
      const CrystVector_REAL& GetLSQCalc() const;
      const CrystVector_REAL& GetLSQObs() const;
      const CrystVector_REAL& GetLSQWeight() const;
      const CrystVector_REAL& GetLSQDeriv(RefinablePar&par);
      const std::map<RefinablePar*,CrystVector_REAL>& GetLSQ_FullDeriv();
      void BeginOptimization(const bool allowApproximations=false, const bool enableRestraints=false);
      void EndOptimization();
   protected:
   private:
      // Refined object
         ObjRegistry<RefinableObj> mRecursiveRefinedObjList;
      mutable RefinableObj mRefParList;
      REAL mDampingFactor;
      bool mSaveReportOnEachCycle;
      std::string mName;
      std::string mSaveFileName;
      mutable REAL mR,mRw,mChiSq;
      CrystMatrix_REAL mCorrelMatrix;
      std::map<pair<const RefinablePar*,const RefinablePar*>,REAL > mvVarCovar;
      CrystVector_REAL mObs;
      CrystVector_REAL mWeight;
      int mIndexValuesSetInitial, mIndexValuesSetLast;
      bool mStopAfterCycle;
      // The optimized object
      //RefinableObj *mpRefinedObj;
      // The index of the LSQ function in the refined object (if there are several...)
      //unsigned int mLSQFuncIndex;
 
      std::map<RefinableObj*,unsigned int> mvRefinedObjMap;
      mutable std::map<RefinableObj*,unsigned int> mvRefinedObjLSQSize;
 
      bool mCopyRefPar;
      mutable CrystVector_REAL mLSQObs,mLSQCalc,mLSQWeight,mLSQDeriv;
      mutable std::map<RefinablePar*,CrystVector_REAL> mLSQ_FullDeriv;
#ifdef __WX__CRYST__
   public:
      virtual WXCrystObjBasic* WXCreate(wxWindow* parent);
      WXCrystObjBasic* WXGet();
      void WXDelete();
      void WXNotifyDelete();
   protected:
      WXCrystObjBasic *mpWXCrystObj;
#endif
};
 
}//namespace
#endif //_LSQOBJNUM_H