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Cell.h

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00001 #ifndef CellH
00002 #define CellH
00003 
00004 /*******************************************************************************
00005 Copyright 2002,2003 Petr Kulhanek
00006 
00007     This file is part of Core plugin.
00008 
00009     Core plugin is free software; you can redistribute it and/or modify
00010     it under the terms of the GNU General Public License as published by
00011     the Free Software Foundation; either version 2 of the License, or
00012     (at your option) any later version.
00013 
00014     Core plugin is distributed in the hope that it will be useful,
00015     but WITHOUT ANY WARRANTY; without even the implied warranty of
00016     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00017     GNU General Public License for more details.
00018 
00019     You should have received a copy of the GNU General Public License
00020     along with Core plugin; if not, write to the Free Software
00021     Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
00022 *******************************************************************************/
00023 /*******************************************************************************
00024 ** PROJECT:             Project NEMESIS
00025 ** FILE:                Cell
00026 ** FUNCTION:            periodic boundary condition
00027 ** VERSION:             1.0
00028 ** LANGUAGE:            CBuilder C++
00029 ** TARGET COMPUTER:     IBM PC
00030 ** PROGRAMMER:          Petr Kulhánek
00031 ** HISTORY:
00032 VERSION DATE        NOTE
00033 1.0     2002-07-29
00034 *******************************************************************************/
00035 
00039 class CMolecule;
00040 
00041 //---------------------------------------------------------------------------
00042 
00044 
00047 enum ECellSymmetry{
00048     CS_ISOLATED,
00049     CS_CUBIC,
00050     CS_FCC,
00051     CS_BCC,
00052     CS_HEXAGONAL,
00053     CS_TRIGONAL,
00054     CS_TETRAGONAL,
00055     CS_BCT,
00056     CS_ORTHORHOMBIC,
00057     CS_MONOCLINIC,
00058     CS_TRICLINIC,
00059     };
00060 
00061 //---------------------------------------------------------------------------
00062 
00064 
00067 class PACKAGE CCell{
00068     public:
00069         __fastcall CCell(CMolecule* p_mol);
00070 
00071     private:
00072     ECellSymmetry  Symmetry;
00073     double              A,B,C;
00074     double              Alpha,Beta,Gamma;
00075     bool                XPeriodic;
00076     bool                YPeriodic;
00077     bool                ZPeriodic;
00078     };
00079 
00080 //---------------------------------------------------------------------------
00081 
00082 #endif

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