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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 using namespace std;
00037
00038 namespace gcu
00039 {
00040
00044 class CrystalAtom : public Atom
00045 {
00046 public:
00047
00048
00049
00050 CrystalAtom ();
00051
00052
00053
00054 virtual ~CrystalAtom ();
00055
00056 public :
00057
00058
00059
00060
00061
00062
00063
00064
00065 CrystalAtom (int Z, double x, double y, double z);
00071 CrystalAtom (CrystalAtom& caAtom);
00072
00073
00074
00075
00076
00077 CrystalAtom& operator= (CrystalAtom& caAtom);
00078
00087 void SetColor (float red, float green, float blue, float alpha);
00091 void SetDefaultColor ();
00095 bool HasCustomColor () {return m_bCustomColor;}
00105 void GetColor (double *red, double *green, double *blue, double *alpha);
00111 void SetSize (double r);
00115 double GetSize ();
00120 bool operator== (CrystalAtom& caAtom);
00125 void Cleave () {m_nCleave++;}
00134 double ScalProd (int h, int k, int l);
00147 void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00160 double Distance (double x, double y, double z, bool bFixed);
00164 double r () {return m_Radius.value.value;}
00168 const GcuAtomicRadius& GetRadius () {return m_Radius;}
00172 void SetRadius (const GcuAtomicRadius& r);
00176 bool IsCleaved () {return m_nCleave != 0;}
00183 virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node);
00189 virtual bool LoadNode (xmlNodePtr node);
00190
00191 protected:
00195 float m_fBlue;
00199 float m_fRed;
00203 float m_fGreen;
00207 float m_fAlpha;
00211 bool m_bCustomColor;
00215 GcuAtomicRadius m_Radius;
00221 int m_nCleave;
00222
00223 GCU_PROP (double, EffectiveRadiusRatio);
00224 };
00225
00229 typedef list<CrystalAtom*> CrystalAtomList;
00230 }
00231
00232 #endif // CRYSTAL_ATOM_H