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00025 #ifndef CRYSTAL_ATOM_H
00026 #define CRYSTAL_ATOM_H
00027
00028 #include "atom.h"
00029 #include "chemistry.h"
00030 #include "macros.h"
00031 #include <libxml/parser.h>
00032 #include <libxml/parserInternals.h>
00033 #include <libxml/xmlmemory.h>
00034 #include <list>
00035
00036 namespace gcu
00037 {
00038
00042 class CrystalAtom : public Atom
00043 {
00044 public:
00045
00046
00047
00048 CrystalAtom ();
00049
00050
00051
00052 virtual ~CrystalAtom ();
00053
00054 public :
00055
00056
00057
00058
00059
00060
00061
00062
00063 CrystalAtom (int Z, double x, double y, double z);
00069 CrystalAtom (CrystalAtom& caAtom);
00070
00071
00072
00073
00074
00075 CrystalAtom& operator= (CrystalAtom& caAtom);
00076
00085 void SetColor (float red, float green, float blue, float alpha);
00089 void SetDefaultColor ();
00093 bool HasCustomColor () {return m_bCustomColor;}
00103 void GetColor (double *red, double *green, double *blue, double *alpha);
00109 void SetSize (double r);
00113 double GetSize ();
00118 bool operator== (CrystalAtom& caAtom);
00123 void Cleave () {m_nCleave++;}
00132 double ScalProd (int h, int k, int l);
00145 void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00158 double Distance (double x, double y, double z, bool bFixed);
00162 double r () {return m_Radius.value.value;}
00166 const GcuAtomicRadius& GetRadius () {return m_Radius;}
00170 void SetRadius (const GcuAtomicRadius& r);
00174 bool IsCleaved () {return m_nCleave != 0;}
00181 virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node);
00187 virtual bool LoadNode (xmlNodePtr node);
00188
00189 protected:
00193 float m_fBlue;
00197 float m_fRed;
00201 float m_fGreen;
00205 float m_fAlpha;
00209 bool m_bCustomColor;
00213 GcuAtomicRadius m_Radius;
00219 int m_nCleave;
00220
00221 GCU_PROP (double, EffectiveRadiusRatio);
00222 };
00223
00227 typedef std::list<CrystalAtom*> CrystalAtomList;
00228 }
00229
00230 #endif // CRYSTAL_ATOM_H