---

Structure.h

Go to the documentation of this file.

#ifndef StructureH
#define StructureH

/*******************************************************************************
Copyright 1999,2000,2001,2002 Petr Kulhanek

    This file is part of Core plugin.

    Core plugin 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 2 of the License, or
    (at your option) any later version.

    Core plugin 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 Core plugin; if not, write to the Free Software
    Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
*******************************************************************************/
/*******************************************************************************
** COPYRIGHT (C):       1998,1999,2000,2001 All Rights Reserved
** PROJECT:             Project NEMESIS
** FILE:                Structure
** FUNCTION:            information about structure without editable possibilty
** VERSION:             2.0
** LANGUAGE:            CBuilder C++
** TARGET COMPUTER:     IBM PC
** PROGRAMMER:          Petr Kulhánek
** HISTORY:
VERSION DATE        NOTE
1.0     1999-08-xx
2.0     2002-01-01  remain only structural data, remove constraints and graphics
*******************************************************************************/

/* HEADER FILES ***************************************************************/

#include "CoreMainHeader.h"
#include "Atom.h"
#include "Bond.h"
#include "Constraint.h"
#include "Manipulator.h"
#include "IndexCounter.h"

/* HEDER FILES END ************************************************************/

class CXMLElement;

/* CLASS DECLARATION ***********************************************************/


class NEMESIS_CORE_PACKAGE CStructure {
    public:
    enum EConnectorMode{
            Manual=0,
            Auto,
            };

    public:
 // constructor and destructor of class
         __fastcall CStructure(void);
         __fastcall ~CStructure(void);

 // disk, stream operations ----------------------------------------------------
    bool __fastcall Load(CMolecule* p_mol);
    bool __fastcall Load(const CSmallString& name); // load from file
    bool __fastcall Save(const CSmallString& name);
    bool __fastcall Load(CXMLElement* p_element);           // load from XML file
    bool __fastcall Save(CXMLElement* p_element);           // save to XML file

 //
    void        __fastcall Clear(void);         // delete all data in structure
    inline bool __fastcall IsEmpty(void) const; // check structure if it is empty

 // connector methods ----------------------------------------------------------
        void __fastcall SetFirstConnector(void);
    void __fastcall SetNextConnector(void);
    bool __fastcall SetBestConnector(EBondOrder order);
    int  __fastcall GetNumOfUserConnectors(void);
    int  __fastcall GetIndexOfConnector(void);
    int  __fastcall GetConnector(void);
    int  __fastcall GetConnector(int index);
    void __fastcall SetConnectorField(int* p_field,int num);
    void __fastcall SetConnectorMode(EConnectorMode mode);
    EConnectorMode __fastcall GetConnectorMode(void);

 // master atom methods --------------------------------------------------------
    inline void __fastcall SetZOfMasterAtom(int z);
    inline int  __fastcall GetZOfMasterAtom(void) const;

 // accessing data -------------------------------------------------------------
    inline int __fastcall GetNumOfAtoms(void) const;
    inline int __fastcall GetNumOfBonds(void) const;
    inline CAtomData& __fastcall GetAtomData(int i) const;
    inline CBondData& __fastcall GetBondData(int i) const;

    int __fastcall   GetOppositeAtom(int at,int index=1);
    int __fastcall   GetAtomDataFromIndex(int atomindex);

 // Private data ---------------------------------------------------------------
    public:
    CSmallString   Name;

    private:
    CAtomData*      Atoms;          // atoms
    CBondData*      Bonds;          // bonds
    int             NA,NB;          // number of atoms and bonds
    int*            Connectors;     // field of connector indexes
    int             NumOfConnectors;// number of connectors
    int             Connector;      // active connector
    int             MasterAtomZ;    // Z of master atom
    EConnectorMode  Mode;           // connector mode

    int __fastcall          GetConnectBond(int a);
    };

/* CLASS DECLARATION END *******************************************************/

/* INLINE FUNCTIONS ***********************************************************/

inline CAtomData& __fastcall CStructure::GetAtomData(int i) const
{
 return(Atoms[i]);
}

//------------------------------------------------------------------------------

inline CBondData& __fastcall CStructure::GetBondData(int i) const
{
 return(Bonds[i]);
}

//------------------------------------------------------------------------------

inline int __fastcall CStructure::GetNumOfAtoms(void) const
{
 return(NA);
}

//------------------------------------------------------------------------------

inline int __fastcall CStructure::GetNumOfBonds(void) const
{
 return(NB);
}

//---------------------------------------------------------------------------

inline void __fastcall CStructure::SetZOfMasterAtom(int z)
{
 MasterAtomZ = z;
}

//---------------------------------------------------------------------------

inline int __fastcall CStructure::GetZOfMasterAtom(void) const
{
 return(MasterAtomZ);
}

/* INLINE FUNCTIONS END *******************************************************/

#endif

---