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VSEPR.h

Go to the documentation of this file.

#ifndef VSEPRH
#define VSEPRH
/*******************************************************************************
Copyright 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:                VSEPR
** FUNCTION:
** VERSION:             1.0
** LANGUAGE:            CBuilder C++
** TARGET COMPUTER:     IBM PC
** PROGRAMMER:          Petr Kulhánek
** HISTORY:
VERSION DATE            NOTE
1.0     2003-01-22
*******************************************************************************/

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

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

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

class CAtom;

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


enum EVSEPRType{
    EVSEPR_UNKNOWN=-1,
    EVSEPR_A=0,
    EVSEPR_AB,
    EVSEPR_AB2E2,
    EVSEPR_AB2E3,
    EVSEPR_AB3E,
    EVSEPR_AB3E2,
    EVSEPR_AB4E,
    EVSEPR_AB4E2,
    EVSEPR_AB5,
    EVSEPR_AB6,
    };

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


class NEMESIS_CORE_PACKAGE CVSEPR{
    public:
        __fastcall CVSEPR(void);

    EVSEPRType __fastcall DetermineType(CAtom* p_atom);
    CAtom*     __fastcall AddAtom(CAtom* p_atom,EVSEPRType newtype,int z,double length,bool force);

    private:
    double  AngleTolerance;
    
    bool __fastcall DetermineDirectionAB2E2(CPoint& dir,CAtom* p_atom);
    bool __fastcall DetermineDirectionAB2E3(CPoint& dir,CAtom* p_atom);

    EVSEPRType __fastcall DetermineAB2Type(CAtom* p_atom);
    EVSEPRType __fastcall DetermineAB3Type(CAtom* p_atom);
    bool       __fastcall DetermineDirection(CPoint& dir,CAtom* p_atom,EVSEPRType newtype,int subtype,bool force);
    bool       __fastcall LastChanceDirection(CPoint& dir,CAtom* p_atom);
    };

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

#endif

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