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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 FASRESIDUE_H |
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#define FASRESIDUE_H |
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#include <iostream> |
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#include <vector> |
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using namespace std; |
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class TFASModel; |
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class TFASMolecule; |
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class TFASAtom; |
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class TFASBond; |
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namespace TResType |
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{ |
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} |
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class TFASResidue |
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{ |
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protected: |
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unsigned int _index; |
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unsigned int _resid; |
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vector<TFASAtom *> _atomList; |
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TFASMolecule *_mol; |
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TFASModel * _model; |
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void Clear(); |
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public: |
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TFASResidue(); |
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TFASResidue(const unsigned int index); |
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TFASResidue(const TFASResidue &residue); |
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~TFASResidue(); |
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TFASResidue &operator =(const TFASResidue &res); |
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//methods to set residue information |
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void SetIndex(unsigned int index) { _index = index;} |
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void SetResid(unsigned int resid) { _resid = resid;} |
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void SetMol(TFASMolecule *mol) { _mol=mol;} |
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void SetModel(TFASModel *model) { _model=model;} |
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//methods to get residue information |
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unsigned int GetIndex() const { return _index;} |
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unsigned int GetResid() const { return _resid;} |
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TFASMolecule *GetMol() const { return _mol;} |
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TFASModel *GetModel() const { return _model;} |
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vector<TFASAtom *> GetAtoms() const { return _atomList;} |
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//methods to manipulate atoms |
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TFASAtom *BeginAtom(vector<TFASAtom *>::iterator &i); |
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TFASAtom *NextAtom(vector<TFASAtom *>::iterator &i); |
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void AddAtom(TFASAtom *atom); |
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void DeleteAtom(TFASAtom *atom); |
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//methods to manipulate bonds |
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vector<TFASBond *> GetBonds(bool exterior = false); |
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vector<TFASBond *> GetBondsByType(int bondType); |
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}; |
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#endif |
