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Calculation.h

Go to the documentation of this file.

#ifndef CalculationH
#define CalculationH
/*******************************************************************************
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:                Calculation
** FUNCTION:            capsulate all data about calculation
** VERSION:             1.0
** LANGUAGE:            CBuilder C++
** TARGET COMPUTER:     IBM PC
** PROGRAMMER:          Petr Kulhánek
** HISTORY:
VERSION DATE        NOTE
1.0     2002-07-29
2.0     2003-01-03  implementation of individual constraints lists for jobs
*******************************************************************************/

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

#include "CoreMainHeader.h"
#include "ExtObject.h"
#include "XMLFile.h"
#include "TemplList.h"
#include "ContainerEnumerator.h"
#include "MoleculeInfo.h"
#include "Property.h"
#include "Job.h"

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

class CCalculationProject;
class CJobEnumerator;
class CPluginObjectInfo;
class CExtUUID;
class CMolecule;
class CAtomType;

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


class NEMESIS_CORE_PACKAGE CCalculation : public CExtObject {
    public:
        __fastcall  CCalculation(CCalculationProject* owner,CMolecule* p_mol);
        __fastcall  ~CCalculation(void);

 // load and save whole calculation data to XML format
    bool __fastcall Load(const CSmallString& fullname);
    bool __fastcall Save(const CSmallString& fullname);

 // this is used only if the job is started - it update job properties, job itself and core molecule info
 // with lock subsystem
    bool __fastcall SaveOnlyJob(CJob* p_job);

 // add objects to their list --------------------------------------------------
    CJob*           __fastcall AddJob(const CUUID& job_uuid,const CSmallString& name,const CSmallString& descrip,CMoleculeInfo* p_minfo);
    CProperty*      __fastcall AddProperty(const CUUID& uuid,const CSmallString& name,const CSmallString& descrip);
    CMoleculeInfo*  __fastcall AddMoleculeInfo(EMoleculeInfoType type);
    CMoleculeInfo*  __fastcall AddMoleculeInfo(CJob* p_job,int local_id,EMoleculeInfoType type);

 // gets variables of interest -------------------------------------------------
    inline CTemplList<CJob>&           __fastcall GetJobsList(void);
    inline CTemplList<CProperty>&      __fastcall GetPropertiesList(void);
    inline CTemplList<CMoleculeInfo>&  __fastcall GetMoleculeInfoList(void);

    CJob*           __fastcall FindJob(int index);
    CJob*           __fastcall FindCharonJob(int ch_id);
    CProperty*      __fastcall FindProperty(int index);
    CMoleculeInfo*  __fastcall FindMoleculeInfo(int index);

 // get informations ----------------------
    inline CMolecule* __fastcall GetMolecule(void);
    CExtObject*       __fastcall FindObject(int index);

 // job management -------------------------------------------------------------
    bool         __fastcall ActivateJob(CJob* p_job,CMoleculeInfo* p_molinfo=NULL);
    inline CJob* __fastcall GetActiveJob(void);
    void         __fastcall LockSystem(void);
    inline bool  __fastcall IsSystemLocked(void);
    void         __fastcall RegisterAllWatch(void);

 // core molecule info function ------------------------------------------------
    CMoleculeInfo*      __fastcall GetInitialMoleculeInfo(void);
    inline bool         __fastcall IsInitialMoleculeInfo(CMoleculeInfo* info);
    inline int          __fastcall GetNumOfAtoms(void);
    int                 __fastcall GetAtomicNumber(int index);
    const CAtomType&    __fastcall GetAtomType(int index);
    int                 __fastcall GetIndexFromAtomIndex(int atom_index);

 // main enumerator object -----------------------------------------------------
    CContainerEnumerator* __fastcall GetRootEnumerator(void);
    CContainerEnumerator* __fastcall GetRootMolInfoEnumerator(void);

 // project that owns the calculation
    __property CAdvancedProject* Project = {read = GetAdvancedProject};

 // section of private data and functions --------------------------------------
    private:
    CJob*                        ActiveJob;
    int                          NumOfLocks; // determine number of running or finished jobs
    CTemplList<CJob>             Jobs;       // list of jobs
    CTemplList<CProperty>        Properties;
    CTemplList<CMoleculeInfo>    Geometries;

    // information about molecule
    CMolecule*                   Molecule;
    CMoleculeInfo*               InitialGeometry; // first geometry
    // this is the core information that cannot be change after first calculation is started
    int                          NumOfAtoms;
    int*                         AtomicNumbers;
    CAtomType*                   MMTypes;

    // information necessary for partial save of job
    CSmallString                 FullNameOfXMLFile;

    bool __fastcall UpdateMoleculeCoreInfo(void);
    bool __fastcall LoadCoreInfo(CXMLElement* p_el);
    bool __fastcall SaveCoreInfo(CXMLElement* p_el);

    inline CAdvancedProject* __fastcall GetAdvancedProject(void);
    };

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

DECLARE_EVENT(Calculation_AddJob);
DECLARE_EVENT(Calculation_RemoveJob);

DECLARE_EVENT(Calculation_AddProperty);
DECLARE_EVENT(Calculation_RemoveProperty);

DECLARE_EVENT(Calculation_AddMoleculeInfo);
DECLARE_EVENT(Calculation_RemoveMoleculeInfo);

DECLARE_EVENT(Calculation_ActivateJob);
DECLARE_EVENT(Calculation_ActivateGeometry);

DECLARE_EVENT(Calculation_SetLock);

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


class NEMESIS_CORE_PACKAGE CCalculationEnumerator : public CContainerEnumerator {
    public:
        __fastcall CCalculationEnumerator(CComObject* owner,CCalculation* p_cal);
        __fastcall ~CCalculationEnumerator(void);

    virtual int __fastcall NumOfCommands(void);
    virtual CSmallString __fastcall GetCommand(int i,bool& enabled);
    virtual bool __fastcall DoCommand(int i);

    virtual int         __fastcall NumOfObjects(void);
    virtual CExtObject* __fastcall GetObject(int pos);

    virtual CContainerEnumerator* __fastcall GetFirstSubContainer(void);
    virtual CContainerEnumerator* __fastcall GetNextSubContainer(void);

    virtual bool __fastcall ContainSubContainers(void);

    virtual int __fastcall NumOfColumns(void);  // poèet sloupcù popisujících objekt
    virtual const CSmallString __fastcall GetColumnCaption(int index); // popis sloupce
    virtual const CSmallString __fastcall GetObjectProperty(int index); // vlastnost objektu
    virtual int __fastcall GetObjectImageIndex(void);
    virtual CExtObject* __fastcall GetCurrentObject(void);
    virtual bool __fastcall SetCurrentObject(CExtObject* p_object);

    private:
    CSimpleList<CJobEnumerator>     SubContainers;
    CSimpleIterator<CJobEnumerator> Pointer;
    CCalculation*                   Calculation;
    CJobEnumerator*                 CurrentObject;
    bool                            Changed;

    void __fastcall PrepareImageIndex(void);
    bool __fastcall PrepareSubContainers(void);
    void __fastcall ProcessEvent(const CEventIdentifier& event,CExtObject* Sender,void* p_data);
    };

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

extern CPluginObjectInfo CalculationEnumObjectInfo;
extern CExtUUID          ID_CalculationEnum;

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


class NEMESIS_CORE_PACKAGE CCalculationMolInfoEnumerator : public CContainerEnumerator {
    public:
        __fastcall CCalculationMolInfoEnumerator(CComObject* owner,CCalculation* p_cal);
        __fastcall ~CCalculationMolInfoEnumerator(void);

    virtual int __fastcall NumOfCommands(void);
    virtual CSmallString __fastcall GetCommand(int i,bool& enabled);
    virtual bool __fastcall DoCommand(int i);

    virtual int         __fastcall NumOfObjects(void);
    virtual CExtObject* __fastcall GetObject(int pos);

    virtual CContainerEnumerator* __fastcall GetFirstSubContainer(void);
    virtual CContainerEnumerator* __fastcall GetNextSubContainer(void);

    virtual bool __fastcall ContainSubContainers(void);

    virtual int __fastcall NumOfColumns(void);  // poèet sloupcù popisujících objekt
    virtual const CSmallString __fastcall GetColumnCaption(int index); // popis sloupce
    virtual const CSmallString __fastcall GetObjectProperty(int index); // vlastnost objektu
    virtual int __fastcall GetObjectImageIndex(void);
    virtual CExtObject* __fastcall GetCurrentObject(void);
    virtual bool __fastcall SetCurrentObject(CExtObject* p_object);

    private:
    CSimpleList<CContainerEnumerator>       SubContainers;
    CSimpleIterator<CContainerEnumerator>   Pointer;
    CCalculation*                           Calculation;
    CContainerEnumerator*                   CurrentObject;
    bool                                    Changed;

    void __fastcall PrepareImageIndex(void);
    bool __fastcall PrepareSubContainers(void);
    void __fastcall ProcessEvent(const CEventIdentifier& event,CExtObject* Sender,void* p_data);
    };

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

extern CPluginObjectInfo CalculationMolInfoEnumObjectInfo;
extern CExtUUID          ID_CalculationMolInfoEnum;

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

inline CAdvancedProject* __fastcall CCalculation::GetAdvancedProject(void)
{
 return((CAdvancedProject*)GetProject());
}

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

inline CJob* __fastcall CCalculation::GetActiveJob(void)
{
 return(ActiveJob);
}

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

inline CMolecule* __fastcall CCalculation::GetMolecule(void)
{
 return(Molecule);
}

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

inline bool __fastcall CCalculation::IsInitialMoleculeInfo(CMoleculeInfo* info)
{
 return(InitialGeometry == info);
}

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

inline CTemplList<CJob>& __fastcall CCalculation::GetJobsList(void)
{
 return(Jobs);
}

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

inline CTemplList<CProperty>& __fastcall CCalculation::GetPropertiesList(void)
{
 return(Properties);
}

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

inline CTemplList<CMoleculeInfo>&  __fastcall CCalculation::GetMoleculeInfoList(void)
{
 return(Geometries);
}

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

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

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

inline bool __fastcall CCalculation::IsSystemLocked(void)
{
 return(NumOfLocks>0);
}

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

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

#endif

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