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MoleculeInfo.h

Go to the documentation of this file.

#ifndef MoleculeInfoH
#define MoleculeInfoH

/*******************************************************************************
Copyright 2002,2003 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
*******************************************************************************/
/*******************************************************************************
** PROJECT:             Project NEMESIS
** FILE:                MoleculeInfo
** FUNCTION:            define properties of one geometry, eg. coords, bonds, velocities
** VERSION:             1.0
** LANGUAGE:            CBuilder C++
** TARGET COMPUTER:     IBM PC
** PROGRAMMER:          Petr Kulhánek
** HISTORY:
VERSION DATE        NOTE
2002-09             1.0
*******************************************************************************/

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

#include "CoreMainHeader.h"
#include "Point.h"
#include "ExtObject.h"

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

class CJob;
class CCalculation;
class CXMLElement;
class CMolecule;
class CExtUUID;
class CPluginObjectInfo;
class CAtom;

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


enum EMoleculeInfoType{
    MIT_LOAD = 0,
    MIT_COORDS = 1,
    MIT_COORDS_BONDS = 2,
    MIT_COORDS_VELOCITIES = 3,
    MIT_FULL = 4,
    };

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


class NEMESIS_CORE_PACKAGE CMoleculeInfo : public CExtObject {
    public:
        __fastcall CMoleculeInfo(CCalculation* p_cal,EMoleculeInfoType type=MIT_LOAD);
        __fastcall CMoleculeInfo(CCalculation* p_cal,CJob* p_job,int local_id,EMoleculeInfoType type=MIT_LOAD);
    void __fastcall RemoveFromBaseList(void);

 // name manipulation methods --------------------------------------------------
    bool __fastcall ChangeName(const CSmallString& name); // recorded in history list

    CSmallString __fastcall GetFullCaption(CJob* p_forjob);

 // atom manipulation methods --------------------------------------------------
    inline int      __fastcall GetNumOfAtoms(void);
    int             __fastcall GetAtomicNumber(int index);
    const CPoint&   __fastcall GetCoord(int index);
    const CPoint&   __fastcall GetAtomPos(CAtom* p_atom);
    void __fastcall SetCoord(int index,const CPoint& pos);

 // operation for disk file manipulation ---------------------------------------
    bool __fastcall MustItSave(void);

    bool __fastcall Load(CXMLElement* p_ele);
    bool __fastcall Save(CXMLElement* p_ele);

    bool __fastcall LoadData(void);
    bool __fastcall LoadData(const CSmallString& name);
    bool __fastcall SaveData(void);

 // operation for molecule manipulation ----------------------------------------
    bool __fastcall LoadFromMolecule(CMolecule* p_mol);
    bool __fastcall SaveToMolecule(CMolecule* p_mol);

 // job specific methods -------------------------------------------------------
    inline CJob* __fastcall GetOwnerJob(void);
    inline int   __fastcall GetLocalIndex(void);
    bool         __fastcall ConnectWithJob(void);
    bool         __fastcall NeedData(void);

    bool         __fastcall RegisterJob(CJob* p_job);
    bool         __fastcall UnregisterJob(CJob* p_job);

 // private data ---------------------------------------------------------------
    private:
    CCalculation*       FCalculation;        
    int                 NumOfAtoms;
    EMoleculeInfoType   Type;
    CJob*               Job;
    int                 JobIndex;
    int                 LocalIndex;  // index in job calculation archive ( if -1 data are non-permanent )
    bool                Loaded;      // data is loaded
    bool                Changed;     // if name was changed - save info to _calculation

    CPoint* Coords;                  //
    CPoint* Velocities;

    void __fastcall InitVectors(void);

    public:
    __fastcall ~CMoleculeInfo(void); // do not use this, do use RemoveFromBaseList
    };

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

extern CExtUUID            ID_MoleculeInfo;
extern CPluginObjectInfo   MoleculeInfoObjectInfo;

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

inline int __fastcall CMoleculeInfo::GetNumOfAtoms(void)
{
 return(NumOfAtoms);
}

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

inline CJob* __fastcall CMoleculeInfo::GetOwnerJob(void)
{
 return(Job);
}

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

inline int __fastcall CMoleculeInfo::GetLocalIndex(void)
{
 return(LocalIndex);
}

//---------------------------------------------------------------------------
    
#endif

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