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/********************************************************************** |
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* Copyright (C) 2002-2003 by Gezelter's Group
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*This program is free software; you can redistribute it and/or modify
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*it under the terms of the GNU General Public License as published by
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*the Free Software Foundation version 2 of the License.
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*
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*This program is distributed in the hope that it will be useful,
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*but WITHOUT ANY WARRANTY; without even the implied warranty of
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*MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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*GNU General Public License for more details.
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*
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************************************************************************ |
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*Author: Teng Lin Email: tlin@nd.edu |
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*Date: 08/13/2002 Version: 1.0 |
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* |
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************************************************************************ |
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*Description: |
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* |
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***********************************************************************/ |
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#ifndef propdataH |
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#define propdataH |
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#include "fasatom.h" |
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#include "fasbond.h" |
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#include "fasresidue.h" |
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#include "fasmolecule.h" |
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#include "extradata.h" |
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class TDistance |
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{ |
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protected: |
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pair<TFASAtom *,TFASAtom*> ; |
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float _dist; |
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|
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public: |
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|
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}; |
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class TDistData |
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{ |
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protected: |
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vector<TDistance *> _distList; |
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public: |
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}; |
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class TAngle |
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{ |
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protected: |
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TFASAtom * _vertex; |
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pair<TFASAtom *, TFASAtom *> _termin; |
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float _angle; //angle ranges from 0-180 |
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|
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float CalcAngleFromCoor(); |
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void SetAngle(float angle) { _angle = angle;} |
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public: |
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TAngle(); |
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TAngle(const TAngle &src); |
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TAngle(const TFASAtom *vertex, |
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pair<TFASAtom *, TFASAtom *> termin, float angle = -1); |
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~TAngle(); |
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float GetAngle(bool reCalc = false); |
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}; |
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class TAngleData : public TExtraData |
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{ |
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protected: |
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vector<TAngle *> _angleList; |
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public: |
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TAngleData(); |
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TAngleData(const TAngleData &src); |
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~TAngleData(); |
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}; |
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class TDIHE |
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{ |
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}; |
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class TDIHEData : public TExtraData |
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{ |
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protected: |
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vector<TDIHE *> _diheList; |
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}; |
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class TIMPR |
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{ |
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}; |
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class TIMPRData : public TExtraData |
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{ |
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protected: |
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vector<TIMPR *> _imprList; |
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}; |
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class TIC |
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{ |
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}; |
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class TICData : public TExtraData |
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{ |
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protected: |
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vector<TIC *> _icList; |
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}; |
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#endif |
