gcp/molecule.h

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00001 // -*- C++ -*-
00002 
00003 /* 
00004  * GChemPaint library
00005  * molecule.h 
00006  *
00007  * Copyright (C) 2001-2008 Jean Bréfort <jean.brefort@normalesup.org>
00008  *
00009  * This program is free software; you can redistribute it and/or 
00010  * modify it under the terms of the GNU General Public License as 
00011  * published by the Free Software Foundation; either version 2 of the
00012  * License, or (at your option) any later version.
00013  *
00014  * This program is distributed in the hope that it will be useful,
00015  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00016  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00017  * GNU General Public License for more details.
00018  *
00019  * You should have received a copy of the GNU General Public License
00020  * along with this program; if not, write to the Free Software
00021  * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
00022  * USA
00023  */
00024 
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 
00034 namespace gcp {
00035 
00036 class Bond;
00037 
00040 class Molecule: public gcu::Molecule
00041 {
00042 public:
00043         Molecule (gcu::TypeId Type = gcu::MoleculeType);
00044         Molecule (Atom* pAtom);
00045         virtual ~Molecule ();
00046         void AddChild (gcu::Object* object);
00047         void AddAtom (gcu::Atom* pAtom);
00048         void AddFragment (Fragment* pFragment);
00049         void AddBond (gcu::Bond* pBond);
00050         void Add (GtkWidget* w) const;
00051         void Remove (gcu::Object* pObject);
00052         bool Merge (Molecule* pMolecule, bool RemoveDuplicates = false);
00053         bool Load (xmlNodePtr);
00054         xmlNodePtr Save (xmlDocPtr xml) const;
00055         void Clear ();
00056         void SetSelected (GtkWidget* w, int state);
00057         void Transform2D (gcu::Matrix2D& m, double x, double y);
00058         Object* GetAtomAt (double x, double y, double z = 0.);
00059         double GetYAlign ();
00060         bool BuildContextualMenu (GtkUIManager *UIManager, gcu::Object *object, double x, double y);
00061         bool OnSignal (gcu::SignalId Signal, gcu::Object *Child);
00062         void ExportToGhemical ();
00063         void SelectAlignmentItem (gcu::Object *child);
00064         std::string GetAlignmentId () {return (m_Alignment)? m_Alignment->GetId (): "";}
00065         void BuildOBMol (OpenBabel::OBMol &Mol);
00066         void BuildOBMol2D (OpenBabel::OBMol &Mol);
00067         void ShowInChI ();
00068         void BuildInChI ();
00069         void BuildSMILES ();
00070         void ShowWebBase (char const *uri_start, char const *uri_end);
00071         void OpenCalc ();
00072         void CheckCrossings (Bond *pBond);
00073         char const *GetInChI ();
00074         std::string GetRawFormula () const;
00075         void OnLoaded ();
00076         unsigned GetAtomsNumber () const;
00077 
00078 private:
00079         std::list<Fragment*> m_Fragments;
00080         gcu::Object *m_Alignment;
00081         std::string m_InChI;
00082         bool m_Changed;
00083         bool m_IsResidue;
00084 };
00085 
00086 }       //      namespace gcp
00087 
00088 #endif // GCHEMPAINT_MOLECULE_H

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