ScatteringCorr.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
*/
#ifndef _OBJCRYST_SCATTERING_CORR_H_
#define _OBJCRYST_SCATTERING_CORR_H_
 
#include "ObjCryst/ObjCryst/ScatteringData.h"
 
namespace ObjCryst
{
 
class ScatteringCorr
{
   public:
      ScatteringCorr(const ScatteringData & data);
      virtual ~ScatteringCorr();
      virtual const string & GetName() const=0;
      virtual const string & GetClassName() const=0;
      const CrystVector_REAL& GetCorr() const;
      const RefinableObjClock& GetClockCorr()const;
   protected:
      virtual void CalcCorr() const=0;
      const ScatteringData *mpData;
      mutable CrystVector_REAL mCorr;
      mutable RefinableObjClock mClockCorrCalc;
};
 
class LorentzCorr:public ScatteringCorr
{
   public:
      LorentzCorr(const ScatteringData & data);
      virtual ~LorentzCorr();
      virtual const string & GetName() const;
      virtual const string & GetClassName() const;
   protected:
      virtual void CalcCorr() const;
};
 
class PolarizationCorr:public ScatteringCorr
{
   public:
      PolarizationCorr(const ScatteringData & data);
      virtual ~PolarizationCorr();
      virtual const string & GetName() const;
      virtual const string & GetClassName() const;
   protected:
      virtual void CalcCorr() const;
      mutable REAL mPolarAfactor;
};
 
class PowderSlitApertureCorr:public ScatteringCorr
{
   public:
      PowderSlitApertureCorr(const ScatteringData & data);
      virtual ~PowderSlitApertureCorr();
      virtual const string & GetName() const;
      virtual const string & GetClassName() const;
   protected:
      virtual void CalcCorr() const;
};
 
class TextureMarchDollase;
 
struct TexturePhaseMarchDollase
{
   TexturePhaseMarchDollase(const REAL f, const REAL c,const REAL h,const REAL k, const REAL l,
                            TextureMarchDollase &);
   ~TexturePhaseMarchDollase();
   const string& GetClassName()const;
   const string& GetName()const;
   void SetPar(const REAL f, const REAL c,const REAL h,const REAL k, const REAL l);
   void XMLOutput(ostream &os,int indent=0)const;
   void XMLInput(istream &is,const XMLCrystTag &tag);
   REAL mFraction,mMarchCoeff,mH,mK,mL;
   mutable REAL mNorm;
   TextureMarchDollase *mpTextureMarchDollase;
   mutable REAL mBiasFraction,mBiasMarchCoeff,mBiasH,mBiasK,mBiasL;
   #ifdef __WX__CRYST__
      WXCrystObjBasic* WXCreate(wxWindow*);
      WXCrystObjBasic* WXGet();
      void WXDelete();
      void WXNotifyDelete();
      WXCrystObjBasic *mpWXCrystObj;
   #endif
};
 
class TextureMarchDollase:public ScatteringCorr,public RefinableObj
{
   public:
      TextureMarchDollase(const ScatteringData & data);
      virtual ~TextureMarchDollase();
      virtual const string & GetName() const;
      virtual const string & GetClassName() const;
      void AddPhase(const REAL fraction, const REAL coeffMarch,
                    const REAL h,const REAL k, const REAL l);
      void SetPhasePar(const unsigned int i, const REAL fraction, const REAL coeffMarch,
                       const REAL h,const REAL k, const REAL l);
      void DeletePhase(const unsigned int i);
      unsigned int GetNbPhase() const;
      REAL GetFraction(const unsigned int i)const;
      REAL GetMarchCoeff(const unsigned int i)const;
      REAL GetPhaseH(const unsigned int i)const;
      REAL GetPhaseK(const unsigned int i)const;
      REAL GetPhaseL(const unsigned int i)const;
      virtual void GlobalOptRandomMove(const REAL mutationAmplitude,
                                       const RefParType *type=gpRefParTypeObjCryst);
      virtual REAL GetBiasingCost()const;
      virtual void XMLOutput(ostream &os,int indent=0)const;
      virtual void XMLInput(istream &is,const XMLCrystTag &tag);
      virtual void BeginOptimization(const bool allowApproximations=false,
                                     const bool enableRestraints=false);
      virtual void TagNewBestConfig()const;
   protected:
      virtual void CalcCorr() const;
      void DeleteAllPhase();
      ObjRegistry<TexturePhaseMarchDollase> mPhaseRegistry;
      RefinableObjClock mClockTexturePar;
      mutable unsigned long mNbReflUsed;
   #ifdef __WX__CRYST__
   public:
      virtual WXCrystObjBasic* WXCreate(wxWindow*);
   friend class WXTextureMarchDollase;
   #endif
};
 
class TextureEllipsoid:public ScatteringCorr,public RefinableObj
{
   public:
      TextureEllipsoid(const ScatteringData & data, const REAL EPR1=0.0, const REAL EPR2=0.0, const REAL EPR3=0.0,
                       const REAL EPR4=0.0, const REAL EPR5=0.0, const REAL EPR6=0.0);
      virtual ~TextureEllipsoid();
      virtual const string & GetName() const;
      virtual const string & GetClassName() const;
      void SetParams(const REAL EPR1, const REAL EPR2, const REAL EPR3, const REAL EPR4, const REAL EPR5, const REAL EPR6);
      REAL mEPR[6];
      virtual void GlobalOptRandomMove(const REAL mutationAmplitude, const RefParType *type=gpRefParTypeObjCryst);
      virtual void XMLOutput(ostream &os,int indent=0)const;
      virtual void XMLInput(istream &is,const XMLCrystTag &tag);
      virtual void BeginOptimization(const bool allowApproximations=false, const bool enableRestraints=false);
      void InitRefParList();
      void UpdateEllipsoidPar();
   protected:
      virtual void CalcCorr() const;
      RefinableObjClock mClockTextureEllipsoidPar;
      mutable unsigned long mNbReflUsed;
 
   #ifdef __WX__CRYST__
    public:
      virtual WXCrystObjBasic* WXCreate(wxWindow* parent);
   #endif
 
 
};
 
 
class TOFCorr:public ScatteringCorr
{
   public:
      TOFCorr(const ScatteringData & data);
      virtual ~TOFCorr();
      virtual const string & GetName() const;
      virtual const string & GetClassName() const;
   protected:
      virtual void CalcCorr() const;
};
 
}//namespace
#endif //_OBJCRYST_SCATTERING_CORR_H_