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00027 #ifndef GCU_ATOM_H
00028 #define GCU_ATOM_H
00029
00030 #include <map>
00031 #include <glib.h>
00032 #include "object.h"
00033
00034 using namespace std;
00035
00036 namespace gcu
00037 {
00038
00039 class Bond;
00044 class Atom: public Object
00045 {
00046 public:
00050 Atom();
00059 Atom(int Z, double x, double y, double z = 0.);
00065 Atom(Atom& a);
00071 Atom& operator=(Atom& a);
00075 virtual ~Atom();
00076
00077 public :
00082 double Distance(Atom* pAtom);
00088 void zoom(double ZoomFactor);
00097 virtual bool GetCoords(double *x, double *y, double *z = NULL);
00105 void SetCoords(double x, double y, double z = 0) {m_x = x; m_y = y; m_z = z;}
00109 int GetZ() {return m_Z;}
00116 virtual void SetZ(int Z);
00122 void SetCharge(char Charge) {m_Charge = Charge;}
00126 char GetCharge() {return m_Charge;}
00130 const gchar* GetSymbol();
00136 virtual void AddBond(Bond* pBond);
00142 virtual void RemoveBond(Bond* pBond);
00146 double x() {return m_x;}
00150 double y() {return m_y;}
00154 double z() {return m_z;}
00161 Bond* GetFirstBond(map<Atom*, Bond*>::iterator& i);
00168 Bond* GetNextBond(map<Atom*, Bond*>::iterator& i);
00173 Bond* GetBond(Atom* pAtom);
00177 int GetBondsNumber() {return m_Bonds.size();}
00182 virtual xmlNodePtr Save(xmlDocPtr xml);
00188 virtual bool Load(xmlNodePtr node);
00195 virtual bool LoadNode(xmlNodePtr node);
00203 virtual bool SaveNode(xmlDocPtr xml, xmlNodePtr node);
00211 virtual void Move(double x, double y, double z = 0.);
00212
00213 protected:
00217 int m_Z;
00221 double m_x;
00225 double m_y;
00229 double m_z;
00233 char m_Charge;
00237 map<Atom*, Bond*> m_Bonds;
00238 };
00239
00240 }
00241 #endif // GCU_ATOM_H