gcp/molecule.h
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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 Add (GtkWidget* w) const;
00048 void Remove (gcu::Object* pObject);
00049 bool Merge (Molecule* pMolecule, bool RemoveDuplicates = false);
00050 bool Load (xmlNodePtr);
00051 xmlNodePtr Save (xmlDocPtr xml) const;
00052 void Clear ();
00053 void SetSelected (GtkWidget* w, int state);
00054 void Transform2D (gcu::Matrix2D& m, double x, double y);
00055 Object* GetAtomAt (double x, double y, double z = 0.);
00056 double GetYAlign ();
00057 bool BuildContextualMenu (GtkUIManager *UIManager, gcu::Object *object, double x, double y);
00058 bool OnSignal (gcu::SignalId Signal, gcu::Object *Child);
00059 void ExportToGhemical ();
00060 void SelectAlignmentItem (gcu::Object *child);
00061 std::string GetAlignmentId () {return (m_Alignment)? m_Alignment->GetId (): "";}
00062 void BuildOBMol (OpenBabel::OBMol &Mol);
00063 void BuildOBMol2D (OpenBabel::OBMol &Mol);
00064 void ShowInChI ();
00065 void BuildInChI ();
00066 void BuildSMILES ();
00067 void ShowWebBase (char const *uri_start, char const *uri_end);
00068 void OpenCalc ();
00069 void CheckCrossings (Bond *pBond);
00070 char const *GetInChI ();
00071 std::string GetRawFormula () const;
00072 void OnLoaded ();
00073 unsigned GetAtomsNumber () const;
00074
00075 private:
00076 std::list<Fragment*> m_Fragments;
00077 gcu::Object *m_Alignment;
00078 std::string m_InChI;
00079 bool m_Changed;
00080 bool m_IsResidue;
00081 };
00082
00083 }
00084
00085 #endif // GCHEMPAINT_MOLECULE_H