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Trajectory.h

Go to the documentation of this file.

#ifndef TrajectoryH
#define TrajectoryH

/*******************************************************************************
Copyright 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

In this file is also the part of code from the Gromacs package
www.gromacs.org)
see below in Trajectory.cpp
*******************************************************************************/

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

class CMolecule;
#undef GetCurrentTime

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

/*
 INTERNAL UNIT FORMATS

 Masses:        g/mol
 Velocities:
 Time:          a.u (
 Distances:
 Temperature:   K

*/

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


class NEMESIS_CORE_PACKAGE CTrajectorySnapshot {
    public:
        __fastcall CTrajectorySnapshot(int num_of_atoms);
        virtual __fastcall ~CTrajectorySnapshot(void);

    public:
    CPoint*     Coords;             // coordinates of trajectory
    CPoint*     Velocities;         // coordinates of trajectory
    CPoint      BoxSize;
    CPoint      BoxAngles;
    };

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


class NEMESIS_CORE_PACKAGE CTrajectory : public CExtObject{
    public:
        __fastcall CTrajectory(CMolecule* p_molecule);
       __fastcall ~CTrajectory(void);

  // general settings ----------------------------------------------------------
    bool __fastcall ChangeMemoryMode(bool inmemory);

  // manipulating with snapshots -----------------------------------------------
    void __fastcall SetBegining(void);
    void __fastcall SetEnd(void);
    void __fastcall NextSnapshot(int step=1);
    void __fastcall PreviousSnapshot(int step=1);
    void __fastcall Play(int step=1);
    void __fastcall SetSnapshot(int snapshot);

  // get some interanal values -------------------------------------------------
    inline int      __fastcall GetNumOfSnapshots(void);
    inline int      __fastcall GetCurrentSnapshot(void);
    inline double   __fastcall GetCurrentTime(void);
    inline double   __fastcall GetTotalTime(void);
    inline CPoint&  __fastcall GetSceneCentrum(void);

  // virtual function for snapshot manipulation --------------------------------
    virtual bool __fastcall ReadFirstSnapshot(void);
    virtual bool __fastcall ReadLastSnapshot(void);
    virtual bool __fastcall ReadNextSnapshot(int step);
    virtual bool __fastcall ReadPrevSnapshot(int step);
    virtual CTrajectorySnapshot* __fastcall AllocateSnapshots(int num_of_snapshots);

  // protected data --------------------------------------------------------------
    protected:
    CMolecule*              Molecule;       // molecule of project
    int                     NumOfAtoms;     // number of atoms
    int                     NumOfConstraint;// number of constraints (for temperature det.)
    CPoint                  Centrum;        // auxilirary centrum of scene - inside of box
    CTrajectorySnapshot*    CurrentSnapshot;// coordinates of trajectory
    CTrajectorySnapshot*    Snapshots;      // field of snapshots
    int*                    Zs;             // proton numbers
    double*                 Isotopes;       // masses of atoms

    int         NumOfSnapshots;     // number of snapshots
    int         CurrentSnapshotIndex;    // index of current snapshot
    double      StartTime;          // time at beginning of trajectory
    double      TimeStep;           // time step
    bool        AllInMemory;        // all data is stored in memory

    void    __fastcall SetAtomCoords(CTrajectorySnapshot* snapshot);

    const CPoint __fastcall CalculateSnapshotCentrum(CTrajectorySnapshot* snapshot);
    double  __fastcall CalculateTemperature(CTrajectorySnapshot* snapshot);
    double  __fastcall CalculateCOMTemperature(CTrajectorySnapshot* snapshot);
    double  __fastcall CalculateROTTemperature(CTrajectorySnapshot* snapshot);
    double  __fastcall CalculateROTEnergy(CTrajectorySnapshot* snapshot);
    };

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

DECLARE_EVENT(Trajectory_ChangeSnapshot);

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

inline int __fastcall CTrajectory::GetNumOfSnapshots(void)
{
 return(NumOfSnapshots);
}

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

inline int __fastcall CTrajectory::GetCurrentSnapshot(void)
{
 return(CurrentSnapshotIndex);
}

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

inline double __fastcall CTrajectory::GetTotalTime(void)
{
 return(TimeStep*(NumOfSnapshots-1));
}

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

inline double __fastcall CTrajectory::GetCurrentTime(void)
{
 return(TimeStep*CurrentSnapshotIndex+StartTime);
}

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

inline CPoint&  __fastcall CTrajectory::GetSceneCentrum(void)
{
 return(Centrum);
}

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

#endif

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