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00025 #ifndef GCHEMPAINT_MOLECULE_H
00026 #define GCHEMPAINT_MOLECULE_H
00027
00028 #include "fragment.h"
00029 #include <list>
00030 #include <gcu/molecule.h>
00031 #include <openbabel/mol.h>
00032
00033 namespace gcp {
00034
00035 class Bond;
00036
00037 class Molecule: public gcu::Molecule
00038 {
00039 public:
00040 Molecule (gcu::TypeId Type = gcu::MoleculeType);
00041 Molecule (Atom* pAtom);
00042 virtual ~Molecule ();
00043 void AddChild (gcu::Object* object);
00044 void AddAtom (gcu::Atom* pAtom);
00045 void AddFragment (Fragment* pFragment);
00046 void AddBond (gcu::Bond* pBond);
00047 void Remove (gcu::Object* pObject);
00048 bool Merge (Molecule* pMolecule, bool RemoveDuplicates = false);
00049 virtual bool Load (xmlNodePtr);
00050 virtual xmlNodePtr Save (xmlDocPtr xml);
00051 void Clear ();
00052 virtual void SetSelected (GtkWidget* w, int state);
00053 virtual void Transform2D (gcu::Matrix2D& m, double x, double y);
00054 virtual Object* GetAtomAt (double x, double y, double z = 0.);
00055 virtual double GetYAlign ();
00056 virtual bool BuildContextualMenu (GtkUIManager *UIManager, gcu::Object *object, double x, double y);
00057 virtual bool OnSignal (gcu::SignalId Signal, gcu::Object *Child);
00058 void ExportToGhemical ();
00059 void SelectAlignmentItem (gcu::Object *child);
00060 std::string GetAlignmentId () {return (m_Alignment)? m_Alignment->GetId (): "";}
00061 void BuildOBMol (OpenBabel::OBMol &Mol);
00062 void BuildOBMol2D (OpenBabel::OBMol &Mol);
00063 void ShowInChI ();
00064 void BuildInChI ();
00065 void BuildSMILES ();
00066 void ShowWebBase (char const *uri_start, char const *uri_end);
00067 void OpenCalc ();
00068 void CheckCrossings (Bond *pBond);
00069 char const *GetInChI ();
00070 std::string GetRawFormula ();
00071 void OnLoaded ();
00072 bool operator== (Molecule const& molecule);
00073
00074 private:
00075 std::list<Fragment*> m_Fragments;
00076 gcu::Object *m_Alignment;
00077 std::string m_InChI;
00078 bool m_Changed;
00079 bool m_IsResidue;
00080 };
00081
00082 }
00083
00084 #endif // GCHEMPAINT_MOLECULE_H