gcp/atom.h

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// -*- C++ -*-

/*
 * GChemPaint library
 * atom.h
 *
 * Copyright (C) 2001-2012 Jean Bréfort <jean.brefort@normalesup.org>
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License as
 * published by the Free Software Foundation; either version 3 of the
 * License, or (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
 * USA
 */

#ifndef GCHEMPAINT_ATOM_H
#define GCHEMPAINT_ATOM_H

#include <map>
#include <glib.h>
#include <gccv/item-client.h>
#include <gccv/structs.h>
#include <gcu/atom.h>
#include <gcu/dialog-owner.h>
#include <gcu/element.h>
#include <gcu/macros.h>

namespace gcu {
class UIManager;
}

namespace gcp {

class Bond;
class Molecule;

#define POSITION_NE 1

#define POSITION_NW 2

#define POSITION_N 4

#define POSITION_SE 8

#define POSITION_SW 16

#define POSITION_S 32

#define POSITION_E 64

#define POSITION_W 128

typedef enum {
        LEFT_HPOS,
        RIGHT_HPOS,
        TOP_HPOS,
        BOTTOM_HPOS,
        AUTO_HPOS,
} HPos;

class Electron;

class Atom: public gcu::Atom, public gcu::DialogOwner, public gccv::ItemClient
{
public:
        Atom ();
        Atom (int Z, double x, double y, double z);
        virtual ~Atom ();

public :
        virtual void SetZ (int Z);
        void AddBond (gcu::Bond* pBond);
        void RemoveBond (gcu::Bond* pBond);
        virtual void Update ();
        int GetTotalBondsNumber () const; //take bond order into account
        int GetAttachedHydrogens () const {return m_nH;}
        HPos GetBestSide ();
        virtual gccv::Anchor GetChargePosition (unsigned char& Pos, double Angle, double& x, double& y);
        virtual int GetAvailablePosition (double& x, double& y);
        virtual bool GetRelativePosition (double angle, double& x, double& y);
        virtual bool GetPosition (double angle, double& x, double& y);
        virtual xmlNodePtr Save (xmlDocPtr xml) const;
        virtual bool Load (xmlNodePtr node);
        virtual bool LoadNode (xmlNodePtr node);
        void AddItem ();
        void SetSelected (int state);
        virtual bool AcceptNewBonds (int nb = 1);
        virtual bool AcceptCharge (int charge);
        virtual double GetYAlign ();
        virtual void Move (double x, double y, double z = 0.);
        virtual void Transform2D (gcu::Matrix2D& m, double x, double y);
        bool BuildContextualMenu (gcu::UIManager *UIManager, Object *object, double x, double y);
        virtual void AddToMolecule (Molecule* Mol);
        bool HasImplicitElectronPairs ();
        bool MayHaveImplicitUnpairedElectrons ();
        void AddElectron (Electron* electron);
        void RemoveElectron (Electron* electron);
        void NotifyPositionOccupation (unsigned char pos, bool occupied);
        void SetChargePosition (unsigned char Pos, bool def, double angle = 0., double distance = 0.);
        char GetChargePosition (double *Angle, double *Dist) const;
        void SetCharge (int charge);
        int GetCharge () const {return m_Charge;}
        void ForceChanged () {m_Changed = true;}
        bool Match (gcu::Atom *atom, gcu::AtomMatchState &state);

        void GetSymbolGeometry (double &width, double &height, double &angle, bool up) const;

        bool HasAvailableElectrons (bool paired);

        Bond *GetBondAtAngle (double angle);

        bool UpdateStereoBonds ();
        bool HasStereoBond () const;
        Bond *GetNewmanBond () const;

protected:
        void BuildSymbolGeometry (double width, double height, double ascent);

        bool SetProperty (unsigned property, char const *value);

private:
        void UpdateAvailablePositions ();

private:
        gcu::Element *m_Element;
        int m_nH;
        int m_Valence; //valence
        int m_ValenceOrbitals;
        int m_nlp; //lone electron pairs number
        int m_nlu; //single electrons number
        double m_width, m_height; //size of the atomic symbol in the canvas
        double m_length, m_text_height; // size of the text buffer
        HPos m_HPos; //0 = left, 1 = right, 2 = top, 3 = bottom, 4 = auto
        bool m_ChargeAuto;
        int m_Changed; //update needs regenerate the buffer
        int m_ascent;
        double m_lbearing;
        unsigned char m_AvailPos; //available standard positions for charge and electrons representations
        unsigned char m_OccupiedPos;
        bool m_AvailPosCached;
        unsigned char m_ChargePos;
        bool m_ChargeAutoPos;
        double m_ChargeAngle;
        double m_ChargeDist;
        double m_ChargeWidth, m_ChargeTWidth, m_ChargeXOffset, m_ChargeYOffset;
        std::list<double> m_AngleList;
        std::map<double, double> m_InterBonds; /* positions betwen bonds. First  value is the
        angle between the two bonds and second value is the direction */
        PangoLayout *m_Layout, *m_ChargeLayout, *m_HLayout;
        double m_xHOffs, m_yHOffs;
        bool m_DrawCircle;
        std::string m_FontName;
        double m_SWidth, m_SHeightH, m_SHeightL, m_SAngleH, m_SAngleL;
        // special offset for underlying rectangle; will be removed in next version
        double m_xROffs, m_yROffs;

        // atom parity stuff
        Atom *m_Bonded[4]; // always using positive parity

protected:
        double m_CHeight;

GCU_PROP (bool, ShowSymbol)


GCU_PROP (HPos, HPosStyle) //0=force left, 1=force right, 2=force top, 3=force bottom, 4=auto.
GCU_POINTER_PROP (gccv::Item, ChargeItem)
GCU_PROP (bool, ShowCharge);
};

}       //      namespace gcp

#endif // GCHEMPAINT_ATOM_H