UnitCell.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
*/
/*   UnitCell.h header file for the UnitCell object
*
*/
#ifndef _OBJCRYST_UNITCELL_H_
#define _OBJCRYST_UNITCELL_H_
 
#include "ObjCryst/CrystVector/CrystVector.h"
 
#include "ObjCryst/ObjCryst/General.h"
#include "ObjCryst/RefinableObj/RefinableObj.h"
#include "ObjCryst/ObjCryst/SpaceGroup.h"
 
 
namespace ObjCryst
{
extern const RefParType *gpRefParTypeUnitCell;
extern const RefParType *gpRefParTypeUnitCellLength;
extern const RefParType *gpRefParTypeUnitCellAngle;
class NiftyStaticGlobalObjectsInitializer_UnitCell
{
   public:
      NiftyStaticGlobalObjectsInitializer_UnitCell()
      {
         if (mCount++ == 0)
         {
            gpRefParTypeUnitCell=new RefParType (gpRefParTypeObjCryst,"Unit Cell");
            gpRefParTypeUnitCellLength=new RefParType (gpRefParTypeUnitCell,"Unit Cell Length");
            gpRefParTypeUnitCellAngle=new RefParType (gpRefParTypeUnitCell,"Unit Cell Angle");
         }
      }
      ~NiftyStaticGlobalObjectsInitializer_UnitCell()
      {
         if (--mCount == 0)
         {
            delete gpRefParTypeUnitCell;
            delete gpRefParTypeUnitCellLength;
            delete gpRefParTypeUnitCellAngle;
            gpRefParTypeUnitCell=0;
            gpRefParTypeUnitCellLength=0;
            gpRefParTypeUnitCellAngle=0;
         }
      }
   private:
      static long mCount;
};
static NiftyStaticGlobalObjectsInitializer_UnitCell NiftyStaticGlobalObjectsInitializer_UnitCell_counter;
 
//######################################################################
//######################################################################
class UnitCell:public RefinableObj
{
   public:
      UnitCell();
      UnitCell(const REAL a, const REAL b, const REAL c,
              const string &SpaceGroupId);
      UnitCell(const REAL a, const REAL b, const REAL c, const REAL alpha,
              const REAL beta, const REAL gamma,const string &SpaceGroupId);
 
      UnitCell(const UnitCell &oldCryst);
      ~UnitCell();
      virtual const string& GetClassName() const;
      CrystVector_REAL GetLatticePar() const;
      REAL GetLatticePar(const int whichPar)const;
      const RefinableObjClock& GetClockLatticePar()const;
      const CrystMatrix_REAL& GetBMatrix() const;
      const CrystMatrix_REAL& GetOrthMatrix() const;
      const RefinableObjClock& GetClockMetricMatrix()const;
      CrystVector_REAL GetOrthonormalCoords(const REAL x,const REAL y,const REAL z) const;
      void FractionalToOrthonormalCoords(REAL &x,REAL &y,REAL &z) const;
      void OrthonormalToFractionalCoords(REAL &x,REAL &y,REAL &z) const;
      void MillerToOrthonormalCoords(REAL &x,REAL &y,REAL &z) const;
      void OrthonormalToMillerCoords(REAL &x,REAL &y,REAL &z) const;
      virtual void Print(ostream &os) const;
      // Avoid compiler warnings about hidden base class method.
      virtual void Print() const  { this->Print(cout); }
      const SpaceGroup & GetSpaceGroup()const;
      SpaceGroup & GetSpaceGroup();
      void ChangeSpaceGroup(const string &spgId);
 
      // :TODO: ?
      //virtual void XMLOutput(ostream &os,int indent=0)const;
      //virtual void XMLInput(istream &is,const XMLCrystTag &tag);
 
      REAL GetVolume()const;
   protected:
      virtual void Init(const REAL a, const REAL b, const REAL c, const REAL alpha,
                const REAL beta, const REAL gamma,const string &SpaceGroupId,
                const string& name);
      void InitRefParList();
   private:
      virtual void InitOptions();
      void InitMatrices() const;
      void UpdateLatticePar();
 
      CrystVector_REAL mCellDim;
      SpaceGroup mSpaceGroup ;
 
      mutable CrystMatrix_REAL mBMatrix;
      mutable CrystMatrix_REAL mBMatrixInvert;
      mutable CrystMatrix_REAL mOrthMatrix;
      mutable CrystMatrix_REAL mOrthMatrixInvert;
 
      RefinableObjClock mClockLatticePar;
      mutable RefinableObjClock mClockMetricMatrix;
      mutable RefinableObjClock mClockLatticeParUpdate;
 
      RefObjOpt mConstrainLatticeToSpaceGroup;
 
};
 
 
}// namespace
 
 
#endif //_OBJCRYST_UNITCELL_H_