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00025 #ifndef CRYSTAL_ATOM_H
00026 #define CRYSTAL_ATOM_H
00027
00028 #include <list>
00029 #include <libxml/parser.h>
00030 #include <libxml/parserInternals.h>
00031 #include <libxml/xmlmemory.h>
00032 #include "atom.h"
00033 #include "chemistry.h"
00034
00035 using namespace std;
00036
00037 namespace gcu
00038 {
00039
00043 class CrystalAtom : public Atom
00044 {
00045 public:
00046
00047
00048
00049 CrystalAtom ();
00050
00051
00052
00053 virtual ~CrystalAtom ();
00054
00055 public :
00056
00057
00058
00059
00060
00061
00062
00063
00064 CrystalAtom (int Z, double x, double y, double z);
00070 CrystalAtom (CrystalAtom& caAtom);
00071
00072
00073
00074
00075
00076 CrystalAtom& operator= (CrystalAtom& caAtom);
00077
00081 void Draw ();
00090 void SetColor (float red, float green, float blue, float alpha);
00094 void SetDefaultColor ();
00098 bool HasCustomColor () {return m_bCustomColor;}
00108 void GetColor (double *red, double *green, double *blue, double *alpha);
00114 void SetSize (double r);
00118 double GetSize ();
00123 bool operator== (CrystalAtom& caAtom);
00128 void Cleave () {m_nCleave++;}
00137 double ScalProd (int h, int k, int l);
00150 void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00163 double Distance (double x, double y, double z, bool bFixed);
00167 double r () {return m_Radius.value.value;}
00171 const GcuAtomicRadius& GetRadius () {return m_Radius;}
00175 void SetRadius (const GcuAtomicRadius& r);
00179 bool IsCleaved () {return m_nCleave != 0;}
00186 virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node);
00192 virtual bool LoadNode (xmlNodePtr node);
00193
00194 protected:
00198 float m_fBlue;
00202 float m_fRed;
00206 float m_fGreen;
00210 float m_fAlpha;
00214 bool m_bCustomColor;
00218 GcuAtomicRadius m_Radius;
00224 int m_nCleave;
00225 };
00226
00230 typedef list<CrystalAtom*> CrystalAtomList;
00231
00232 }
00233
00234 #endif // CRYSTAL_ATOM_H