gcp/atom.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * GChemPaint library
00005  * atom.h 
00006  *
00007  * Copyright (C) 2001-2007 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_ATOM_H
00026 #define GCHEMPAINT_ATOM_H
00027 
00028 #include <map>
00029 #include <glib.h>
00030 #include <gcu/atom.h>
00031 #include <gcu/dialog-owner.h>
00032 #include <gcu/element.h>
00033 #include <gcu/macros.h>
00034 #include <libgnomecanvas/gnome-canvas.h>
00035 #include "widgetdata.h"
00036 
00037 namespace OpenBabel
00038 {
00039         class OBAtom;
00040 }
00041 
00042 namespace gcp {
00043 
00044 class Bond;
00045 class Molecule;
00046 
00047 #define CHARGE_NE 1
00048 #define CHARGE_NW 2
00049 #define CHARGE_N 4
00050 #define CHARGE_SE 8
00051 #define CHARGE_SW 16
00052 #define CHARGE_S 32
00053 #define CHARGE_E 64
00054 #define CHARGE_W 128
00055 
00056 #define POSITION_NE 1
00057 #define POSITION_NW 2
00058 #define POSITION_N 4
00059 #define POSITION_SE 8
00060 #define POSITION_SW 16
00061 #define POSITION_S 32
00062 #define POSITION_E 64
00063 #define POSITION_W 128
00064 
00065 enum {
00066         LEFT_HPOS,
00067         RIGHT_HPOS,
00068         AUTO_HPOS,
00069 };
00070 
00071 class Electron;
00072 
00073 class Atom: public gcu::Atom, public gcu::DialogOwner
00074 {
00075 public:
00076         Atom ();
00077         Atom (int Z, double x, double y, double z);
00078         Atom (OpenBabel::OBAtom* atom);
00079         virtual ~Atom ();
00080 
00081 public :
00082         virtual void SetZ (int Z);
00083         void AddBond (gcu::Bond* pBond);
00084         void RemoveBond (gcu::Bond* pBond);
00085         virtual void Update ();
00086         virtual void Add (GtkWidget* w) const;
00087         virtual void Update (GtkWidget* w) const;
00088         int GetTotalBondsNumber () const; //take bond order into account
00089         int GetAttachedHydrogens () const {return m_nH;}
00090         bool GetBestSide ();
00091         virtual int GetChargePosition (unsigned char& Pos, double Angle, double& x, double& y);
00092         virtual int GetAvailablePosition (double& x, double& y);
00093         virtual bool GetPosition (double angle, double& x, double& y);
00094         virtual xmlNodePtr Save (xmlDocPtr xml) const;
00095         virtual bool Load (xmlNodePtr);
00096         virtual bool LoadNode (xmlNodePtr);
00097         virtual void SetSelected (GtkWidget* w, int state);
00098         virtual bool AcceptNewBonds (int nb = 1);
00099         virtual bool AcceptCharge (int charge);
00100         virtual double GetYAlign ();
00101         virtual void Transform2D (gcu::Matrix2D& m, double x, double y);
00102         bool BuildContextualMenu (GtkUIManager *UIManager, Object *object, double x, double y);
00108         virtual void AddToMolecule (Molecule* Mol);
00109         bool HasImplicitElectronPairs ();
00110         bool MayHaveImplicitUnpairedElectrons ();
00116         void AddElectron (Electron* electron);
00122         void RemoveElectron (Electron* electron);
00123         void NotifyPositionOccupation (unsigned char pos, bool occupied);
00124         void SetChargePosition (unsigned char Pos, bool def, double angle = 0., double distance = 0.);
00125         char GetChargePosition (double *Angle, double *Dist) const;
00126         void SetCharge (int charge);
00127         int GetCharge () const {return m_Charge;}
00128         void ForceChanged () {m_Changed = true;}
00129         bool Match (gcu::Atom *atom, gcu::AtomMatchState &state);
00130 
00143         void GetSymbolGeometry (double &width, double &height, double &angle, bool up) const;
00144 
00145 protected:
00146         virtual void BuildSymbolGeometry (double width, double height, double ascent);
00147 
00148 private:
00149         void BuildItems (WidgetData* pData);
00150         void UpdateAvailablePositions ();
00151 
00152 private:
00153         gcu::Element *m_Element;
00154         int m_nH;
00155         int m_Valence; //valence
00156         int m_ValenceOrbitals;
00157         int m_nlp; //lone electron pairs number
00158         int m_nlu; //single electrons number
00159         double m_width, m_height; //size of the atomic symbol in the canvas
00160         double m_length, m_text_height; // size of the text buffer
00161         int m_HPos; //0 = left, 1 = right, 2 = top, 3 = bottom
00162         bool m_ChargeAuto;
00163         int m_Changed; //update needs regenerate the buffer
00164         int m_ascent;
00165         double m_lbearing;
00166         unsigned char m_AvailPos; //available standard positions for charge and electrons representations
00167         unsigned char m_OccupiedPos;
00168         bool m_AvailPosCached;
00169         unsigned char m_ChargePos;
00170         bool m_ChargeAutoPos;
00171         double m_ChargeAngle;
00172         double m_ChargeDist;
00173         double m_ChargeWidth, m_ChargeTWidth, m_ChargeXOffset, m_ChargeYOffset;
00174         std::list<double> m_AngleList;
00175         std::map<double, double> m_InterBonds; /* positions betwen bonds. First  value is the
00176         angle between the two bonds and second value is the direction */
00177         PangoLayout *m_Layout, *m_ChargeLayout;
00178         bool m_DrawCircle;
00179         std::string m_FontName;
00180         double m_SWidth, m_SHeightH, m_SHeightL, m_SAngleH, m_SAngleL;
00181 
00182 protected:
00183         double m_CHeight;
00184 
00185 GCU_PROP (bool, ShowSymbol)
00186 GCU_PROP (unsigned char, HPosStyle) //0=force left, 1=force right, 2=auto.
00187 };
00188 
00189 }       //      namespace gcp
00190 
00191 #endif // GCHEMPAINT_ATOM_H

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