wxCrystal.h

/*  ObjCryst++ Object-Oriented Crystallographic Library
    (c) 2000-2009 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
*/
/*
*  header file for the RefinablePar and RefinableObj classes
*
* This is still in early development stages !! Not secure !
*
*/
 
#ifndef _VFN_WX_CRYSTAL_H_
#define _VFN_WX_CRYSTAL_H_
 
#include <list>
#include <boost/shared_ptr.hpp>
 
#include "ObjCryst/wxCryst/wxRefinableObj.h"
 
#include "wx/glcanvas.h"
#include "wx/grid.h"
#include "wx/clrpicker.h"
 
#include "ObjCryst/ObjCryst/Crystal.h"
//#include "ObjCryst/ObjCryst/PDF.h"
 
#include "ObjCryst/wxCryst/MC.h"
 
namespace ObjCryst
{
typedef struct
  {
    float       xMin;
    float       xMax;
    float       yMin;
    float       yMax;
    float       zMin;
    float       zMax;
  }
  BBox;
 
typedef struct
  {
    float       x;
    float       y;
    float       z;
  }
  Triple;
 
class WXGLCrystalCanvas;
class WXCrystal;
 
class WXCrystalScrolledGridWindow:public wxGrid
{
   public:
      WXCrystalScrolledGridWindow(wxWindow* parent, WXCrystal* pWXMol,long id=-1);
      virtual ~WXCrystalScrolledGridWindow();
   private:
      WXCrystal* mpWXCrystal;
};
 
 
class WXCrystal: public WXRefinableObj
{
   public:
      WXCrystal(wxWindow *parent, Crystal*);
      ~WXCrystal();
      virtual void CrystUpdate(const bool updateUI=false,const bool mutexlock=false);
      #ifdef OBJCRYST_GL
      void UpdateGL(const bool onlyIndependentAtoms=false,
                    const REAL xMin=-.1,const REAL xMax=1.1,
                    const REAL yMin=-.1,const REAL yMax=1.1,
                    const REAL zMin=-.1,const REAL zMax=1.1,
                    const REAL fadeDistance=0,
                    const bool fullMoleculeInLimits=false);
      int GetCrystalGLDisplayList(const bool atomName=false)const;
      void OnMenuCrystalGL(wxCommandEvent & WXUNUSED(event));
      void NotifyCrystalGLDelete();
      WXGLCrystalCanvas * GetCrystalGL();
      #endif
      void OnMenuSaveCIF(wxCommandEvent & WXUNUSED(event));
      void OnMenuSaveText(wxCommandEvent & WXUNUSED(event));
      void OnMenuAddScattPowAtom(wxCommandEvent & WXUNUSED(event));
      void OnMenuAddScattPowSphere(wxCommandEvent & WXUNUSED(event));
      void OnMenuRemoveScattPow(wxCommandEvent & WXUNUSED(event));
      void OnMenuAddScatterer(wxCommandEvent & event);
      void OnMenuAddIntermolecularDistRestr(wxCommandEvent & event);
      void OnMenuRemoveIntermolecularDistRestr(wxCommandEvent & event);
      void OnMenuRemoveScatterer(wxCommandEvent & WXUNUSED(event));
      void OnMenuDuplicateScatterer(wxCommandEvent & WXUNUSED(event));
      void OnMenuImportMoleculeFromFenskeHallZMatrix(wxCommandEvent &event);
      void OnMenuAtoms2Molecule(wxCommandEvent &event);
      void OnMenuSetRelativeXYZLimits(wxCommandEvent & WXUNUSED(event));
      void OnMenuTestRandomMoves(wxCommandEvent &event);
      bool OnChangeName(const int id);
      void UpdateUI(const bool mutexlock=false);
      Crystal& GetCrystal();
      const Crystal& GetCrystal()const;
      void OnMenuShowScattPowWindow(wxCommandEvent &event);
      void OnMenuShowIntermoDistWindow(wxCommandEvent &event);
      void OnEditGridIntermolDistWindow(wxGridEvent &e);
      void OnEditGridScattPow(wxGridEvent &e);
      void OnEditGridScattPowAntiBump(wxGridEvent &e);
      void OnEditGridScattPowBondValence(wxGridEvent &e);
      void NotifyDeleteListWin(WXCrystalScrolledGridWindow *win);
      //void OnMenuPDF(wxCommandEvent &event);
      virtual bool Enable(bool enable=true);
   private:
      Crystal* mpCrystal;
         WXFieldName* mpFieldSpacegroup;
         WXRegistry<Scatterer>* mpWXScattererRegistry;
         WXRegistry<ScatteringPower>* mpWXScatteringPowerRegistry;
 
      struct RowScattPow
      {
         RowScattPow();
         std::string mName;
         REAL mBiso,mFormalCharge,mR,mG,mB,mMaximumLikelihoodError,mNbGhostAtoms;
         std::vector<REAL> mvAntiBumpDistance;
         std::vector<REAL> mvBondValenceRo;
         bool mNeedUpdateUI;
         int mIdx;
      };
 
      WXCrystalScrolledGridWindow* mpScattPowWin;
      WXCrystalScrolledGridWindow* mpAntiBumpWin;
      WXCrystalScrolledGridWindow* mpBondValenceWin;
      WXCrystalScrolledGridWindow* mpIntermolDistWin;
 
      std::map<ScatteringPowerAtom*,RowScattPow> mvpRowScattPow;
 
      bool mIsSelfUpdating;
 
      #ifdef OBJCRYST_GL
      //OpenGl
         unsigned int mCrystalGLDisplayList;
         unsigned int mCrystalGLNameDisplayList;
         WXGLCrystalCanvas* mpCrystalGL;
      #endif
      wxMutex mMutexGLUpdate;
      wxCondition *mpConditionGLUpdate;
 
      //PDF *mpPDF;
   DECLARE_EVENT_TABLE()
};
 
#ifdef OBJCRYST_GL
class UnitCellMap
{
   public:
      UnitCellMap(const Crystal&crystal);
      ~UnitCellMap();
      void GLInitDisplayList(const float contourValue,
              WXGLCrystalCanvas * parentCrystal) const;
      void POVRayDescription(ostream &os,const float contourValue,
                             const CrystalPOVRayOptions &options)const;
      int ImportGRD(const string&filename);
      int ImportDSN6(const string&filename);
      #ifdef HAVE_FFTW
      int CalcFourierMap(const ScatteringData& data, unsigned int type=0, const bool normalized_sf=false);
      #endif
      const string & GetName()const;
      REAL GetValue(const REAL x,const REAL y,const REAL z)const;
      REAL Max()const;
      REAL Min()const;
      REAL Mean()const;
      REAL StandardDeviation()const;
      int GetType()const;
      const Crystal &GetCrystal()const;
      const ScatteringData *GetData()const;
 
   private:
      const Crystal *mpCrystal;
      const ScatteringData *mpData;
      CrystArray3D_REAL mPoints;
      string mName;
      REAL mMin,mMax;
      REAL mMean;
      REAL mStandardDeviation;
      int mType;
};
 
struct UnitCellMapGLList
{
   public:
      UnitCellMapGLList(const UnitCellMap &ucmap,WXGLCrystalCanvas * parent,
                        const bool showWire=true,float contour=1.0,
                        const float r=1.0,const float g=0.0,const float b=0.0,const float t=0.5);
      ~UnitCellMapGLList();
      void GenList();
      void SetName(const string &name);
      const string &GetName()const;
      void SetColour(const float r=1.0,const float g=0.0,const float b=0.0,
                     const float t=1.0);
      const float* GetColour()const;
      void ToggleShowWire();
      bool ShowWire()const;
      void Draw()const;
      void SetShow(bool show);
      bool Show()const;
      void SetContour(float contour);
      float GetContour()const;
      const UnitCellMap & GetMap()const;
   private:
      unsigned int mGLDisplayList;
      float mColour[4];
      bool mShowWire;
      string mName;
      bool mShow;
      float mContour;
      const UnitCellMap *mpUCMap;
      WXGLCrystalCanvas *mpParent;
};
 
class WXGLCrystalCanvas : public wxGLCanvas
{
   public:
      WXGLCrystalCanvas(WXCrystal *wxcryst,
                        wxFrame *parent, wxWindowID id=-1,
                        const wxPoint &pos=wxDefaultPosition,
                        const wxSize &size=wxDefaultSize);
      ~WXGLCrystalCanvas();
      void OnExit(wxCommandEvent &event);
      void OnPaint(wxPaintEvent &event);
      //void OnSize(wxSizeEvent& event);
      void OnEraseBackground(wxEraseEvent& event);
      void OnKeyDown(wxKeyEvent& event);
      void OnKeyUp(wxKeyEvent& event);
      void OnEnterWindow( wxMouseEvent& event );
      void OnMouse( wxMouseEvent& event );
      void OnUpdate(wxCommandEvent & WXUNUSED(event));
      void CrystUpdate();
      void OnChangeLimits(wxCommandEvent &event);
      void OnUpdateUI(wxUpdateUIEvent& WXUNUSED(event));
      void OnShowCrystal(wxCommandEvent & WXUNUSED(event));
      void OnShowAtomLabel(wxCommandEvent & WXUNUSED(event));
      void OnShowHydrogens(wxCommandEvent & WXUNUSED(event));
      bool GetShowHydrogens()const;
      void OnShowCursor(wxCommandEvent & WXUNUSED(event));
      void OnSetCursor(wxCommandEvent & WXUNUSED(event));
      void OnShowHelp(wxCommandEvent & WXUNUSED(event));
      void OnFourier(wxCommandEvent &event);
 
      void OnLoadFourierGRD(wxCommandEvent & WXUNUSED(event));
      void OnLoadFourierDSN6(wxCommandEvent & WXUNUSED(event));
      void AddFourier(UnitCellMap*);
      void OnAddContour(wxCommandEvent & WXUNUSED(event));
      void OnChangeContour(wxCommandEvent & WXUNUSED(event));
      void OnShowFourier(wxCommandEvent & WXUNUSED(event));
      void OnFourierChangeColour(wxColourPickerEvent  & event);
      void OnUnloadFourier(wxCommandEvent & WXUNUSED(event));
      void OnShowWire(wxCommandEvent & WXUNUSED(event));
      void OnFourierChangeBbox(wxCommandEvent & WXUNUSED(event));
      void OnPOVRay(wxCommandEvent & WXUNUSED(event));
      void POVRayOutput(const std::string &filename);
      BBox GetCellBBox();
      BBox GetMapBBox();
      REAL GetFadeDistance();
      virtual void SetCurrent();
      void NotifyDeleteFourierWin();
   private:
      void InitGL();
      int UserSelectUnitCellMapGLList()const;
      int UserSelectUnitCellMap()const;
      void UnProject(REAL &x, REAL &y, REAL &z);
      void BuildGLFont();
      void DeleteGLFont()const;
      wxFrame* mpParentFrame;
      WXCrystal* mpWXCrystal;
      wxGLContext *mpwxGLContext;
      bool mIsGLInit;
      float mQuat [4];
      float mTrackBallLastX,mTrackBallLastY;
      float mDist;
      REAL mX0, mY0,mZ0;
      float mViewAngle;
      wxMenu* mpPopUpMenu;
 
      bool mShowFourier, mShowCrystal, mShowAtomName, mShowHydrogens, mShowCursor, mSharpenMap, mShowHelp, mShowFullMolecule, mWhiteBackground;
      BBox mcellbbox;
      BBox mmapbbox;
      Triple mViewCntr;
 
      vector<boost::shared_ptr<UnitCellMap> > mvpUnitCellMap;
      vector<boost::shared_ptr<UnitCellMapGLList> > mvpUnitCellMapGLList;
 
      mutable bool mIsGLFontBuilt;
      mutable int mGLFontDisplayListBase;
   class WXFourierMapList:public wxWindow
   {
      public:
         WXFourierMapList(WXGLCrystalCanvas *pGLCrystalCanvas,wxWindow *parent);
         ~WXFourierMapList();
         wxCheckBox *mpWireFrame;
         wxCheckBox *mpShowFourier;
         wxCheckBox *mpSharpenMap;
         wxListBox *mpAvailableMapList;
         wxListBox *mpDisplayedMapList;
         wxStaticText *mpMapInfo;
         wxTextCtrl *mpNewContourValue;
         wxTextCtrl *mpContourValue;
         wxColourPickerCtrl *mpColourPicker;
         WXGLCrystalCanvas *mpGLCrystalCanvas;
         wxMutex mMutex;
         bool mIsUpdating;
   };
   WXFourierMapList *mpFourierMapListWin;
      REAL mFadeDistance;
   DECLARE_EVENT_TABLE()
};
#endif
 
 
} //namespace
 
#endif //_VFN_WX_CRYSTAL_H_