ReflectionProfile.h

/*  ObjCryst++ Object-Oriented Crystallographic Library
    (c) 2000-2005 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_REFLECTIONPROFILE_H_
#define _OBJCRYST_REFLECTIONPROFILE_H_
 
#include <complex>
#include "ObjCryst/CrystVector/CrystVector.h"
#include "ObjCryst/ObjCryst/General.h"
#include "ObjCryst/ObjCryst/UnitCell.h"
#include "ObjCryst/RefinableObj/RefinableObj.h"
 
namespace ObjCryst
{
//######################################################################
//    basic functions used for profiles
//######################################################################
 
CrystVector_REAL PowderProfileGauss  (const CrystVector_REAL theta,
                                      const REAL fwhm, const REAL center, const REAL asym=1.0);
CrystVector_REAL PowderProfileLorentz(const CrystVector_REAL theta,
                                      const REAL fwhm, const REAL center, const REAL asym=1.0);
CrystVector_REAL AsymmetryBerarBaldinozzi(const CrystVector_REAL theta,
                                          const REAL fwhm, const REAL center,
                                          const REAL A0, const REAL A1,
                                          const REAL B0, const REAL B1);
 
template <class T> std::complex<T>ExponentialIntegral1(const complex<T> z);
template <class T> std::complex<T>ExponentialIntegral1_ExpZ(const complex<T> z);
 
class ReflectionProfile:public RefinableObj
{
   public:
      ReflectionProfile();
      ReflectionProfile(const ReflectionProfile &old);
      virtual ~ReflectionProfile();
      virtual ReflectionProfile* CreateCopy()const=0;
      virtual CrystVector_REAL GetProfile(const CrystVector_REAL &x, const REAL xcenter,
                                  const REAL h, const REAL k, const REAL l)const=0;
      virtual REAL GetFullProfileWidth(const REAL relativeIntensity, const REAL xcenter,
                                       const REAL h, const REAL k, const REAL l)=0;
      virtual bool IsAnisotropic()const;
      virtual void XMLOutput(ostream &os,int indent=0)const=0;
      virtual void XMLInput(istream &is,const XMLCrystTag &tag)=0;
   private:
#ifdef __WX__CRYST__
   public:
      virtual WXCrystObjBasic* WXCreate(wxWindow* parent)=0;
#endif
};
 
class ReflectionProfilePseudoVoigt:public ReflectionProfile
{
   public:
      ReflectionProfilePseudoVoigt();
      ReflectionProfilePseudoVoigt(const ReflectionProfilePseudoVoigt &old);
      virtual ~ReflectionProfilePseudoVoigt();
      virtual ReflectionProfilePseudoVoigt* CreateCopy()const;
      virtual const string& GetClassName()const;
      CrystVector_REAL GetProfile(const CrystVector_REAL &x, const REAL xcenter,
                                  const REAL h, const REAL k, const REAL l)const;
      void SetProfilePar(const REAL fwhmCagliotiW,
                         const REAL fwhmCagliotiU=0,
                         const REAL fwhmCagliotiV=0,
                         const REAL eta0=0.5,
                         const REAL eta1=0.);
      virtual REAL GetFullProfileWidth(const REAL relativeIntensity, const REAL xcenter,
                                       const REAL h, const REAL k, const REAL l);
      bool IsAnisotropic()const;
      virtual void XMLOutput(ostream &os,int indent=0)const;
      virtual void XMLInput(istream &is,const XMLCrystTag &tag);
   private:
      void InitParameters();
      REAL mCagliotiU,mCagliotiV,mCagliotiW;
      REAL mPseudoVoigtEta0,mPseudoVoigtEta1;
      REAL mAsymBerarBaldinozziA0,mAsymBerarBaldinozziA1,
           mAsymBerarBaldinozziB0,mAsymBerarBaldinozziB1;
      REAL mAsym0,mAsym1,mAsym2;
#ifdef __WX__CRYST__
   public:
      virtual WXCrystObjBasic* WXCreate(wxWindow* parent);
#endif
};
 
class ReflectionProfilePseudoVoigtAnisotropic:public ReflectionProfile
{
   public:
      ReflectionProfilePseudoVoigtAnisotropic();
      ReflectionProfilePseudoVoigtAnisotropic(const ReflectionProfilePseudoVoigtAnisotropic &old);
      virtual ~ReflectionProfilePseudoVoigtAnisotropic();
      virtual ReflectionProfilePseudoVoigtAnisotropic* CreateCopy()const;
      virtual const string& GetClassName()const;
      CrystVector_REAL GetProfile(const CrystVector_REAL &x, const REAL xcenter,
                                  const REAL h, const REAL k, const REAL l)const;
      void SetProfilePar(const REAL fwhmCagliotiW,
                         const REAL fwhmCagliotiU=0,
                         const REAL fwhmCagliotiV=0,
                         const REAL fwhmGaussP=0,
                         const REAL fwhmLorentzX=0,
                         const REAL fwhmLorentzY=0,
                         const REAL fwhmLorentzGammaHH=0,
                         const REAL fwhmLorentzGammaKK=0,
                         const REAL fwhmLorentzGammaLL=0,
                         const REAL fwhmLorentzGammaHK=0,
                         const REAL fwhmLorentzGammaHL=0,
                         const REAL fwhmLorentzGammaKL=0,
                         const REAL pseudoVoigtEta0=0,
                         const REAL pseudoVoigtEta1=0,
                         const REAL asymA0=0,
                         const REAL asymA1=0,
                         const REAL asymA2=0
                         );
      virtual REAL GetFullProfileWidth(const REAL relativeIntensity, const REAL xcenter,
                                       const REAL h, const REAL k, const REAL l);
      bool IsAnisotropic()const;
      virtual void XMLOutput(ostream &os,int indent=0)const;
      virtual void XMLInput(istream &is,const XMLCrystTag &tag);
   private:
      void InitParameters();
      REAL mCagliotiU,mCagliotiV,mCagliotiW,mScherrerP,mLorentzX,mLorentzY,
           mLorentzGammaHH,mLorentzGammaKK,mLorentzGammaLL,mLorentzGammaHK,mLorentzGammaHL,mLorentzGammaKL;
      REAL mPseudoVoigtEta0,mPseudoVoigtEta1;
      REAL mAsym0,mAsym1,mAsym2;
   #ifdef __WX__CRYST__
   public:
      virtual WXCrystObjBasic* WXCreate(wxWindow* parent);
   #endif
};
 
class ReflectionProfileDoubleExponentialPseudoVoigt:public ReflectionProfile
{
   public:
      ReflectionProfileDoubleExponentialPseudoVoigt();
      ReflectionProfileDoubleExponentialPseudoVoigt(const UnitCell &cell);
      ReflectionProfileDoubleExponentialPseudoVoigt
         (const ReflectionProfileDoubleExponentialPseudoVoigt &old);
      virtual ~ReflectionProfileDoubleExponentialPseudoVoigt();
      virtual ReflectionProfileDoubleExponentialPseudoVoigt* CreateCopy()const;
      virtual const string& GetClassName()const;
      CrystVector_REAL GetProfile(const CrystVector_REAL &x, const REAL xcenter,
                                  const REAL h, const REAL k, const REAL l)const;
      void SetProfilePar(const REAL instrumentAlpha0,
                         const REAL instrumentAlpha1,
                         const REAL instrumentBeta0,
                         const REAL instrumentBeta1,
                         const REAL gaussianSigma0,
                         const REAL gaussianSigma1,
                         const REAL gaussianSigma2,
                         const REAL lorentzianGamma0,
                         const REAL lorentzianGamma1,
                         const REAL lorentzianGamma2);
      virtual REAL GetFullProfileWidth(const REAL relativeIntensity, const REAL xcenter,
                                       const REAL h, const REAL k, const REAL l);
      bool IsAnisotropic()const;
      virtual void XMLOutput(ostream &os,int indent=0)const;
      virtual void XMLInput(istream &is,const XMLCrystTag &tag);
      void SetUnitCell(const UnitCell &cell);
   private:
      void InitParameters();
      REAL mInstrumentAlpha0;
      REAL mInstrumentAlpha1;
      REAL mInstrumentBeta0;
      REAL mInstrumentBeta1;
      REAL mGaussianSigma0;
      REAL mGaussianSigma1;
      REAL mGaussianSigma2;
      REAL mLorentzianGamma0;
      REAL mLorentzianGamma1;
      REAL mLorentzianGamma2;
      const UnitCell *mpCell;
#ifdef __WX__CRYST__
   public:
      virtual WXCrystObjBasic* WXCreate(wxWindow* parent);
#endif
};
extern ObjRegistry<ReflectionProfile> gReflectionProfileRegistry;
}//namespace
#endif