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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 FASBOND_H |
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#define FASBOND_H |
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#include <iostream> |
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#include <vector> |
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< |
#define FAS_UNKNOWN_BOND (1<<1) |
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#define FAS_UNKNOWN_BOND (1<<1) |
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#define FAS_HYDROGEN_BOND (1<<2) |
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#define FAS_AROMATIC_BOND (1<<3) |
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#define FAS_RING_BOND (1<<4) |
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int _bondType; |
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TFASAtom *_begin; |
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TFASAtom *_end; |
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< |
TFASModel *model; |
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TFASModel *model; |
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public: |
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TFASBond(); |
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TFASBond(int index); |
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~TFASBond(); |
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< |
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> |
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void SetIndex(unsigned int index) { _index = index;} |
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void SetBondOrder(unsigned int bondOrder) { _bondOrder = bondOrder;} |
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void SetBegin(TFASAtom *begin) { _begin = begin;} |
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void SetEnd(TFASAtom *end) { _end = end;} |
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void SetBondType(int bondType) { _bondType |= bondType;} |
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bool HasBondType(int bondType) {return _bondType & bondType;} |
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unsigned int GetIndex() { return _index;} |
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unsigned int GetBondOrder() { return _bondOrder;} |
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TFASAtom *GetBegin() { return _begin;} |
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TFASAtom *GetEnd() { return _end;} |
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TFASAtom *GetEnd() { return _end;} |
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TFASAtom *GetNbrAtom(const TFASAtom * atom); |
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< |
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//methods of bond type |
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bool IsHydrogenBond(); |
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bool IsExteriorBond(); |
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bool IsSecondaryAmide(); |
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bool IsEster(); |
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bool IsCarbonyl(); |
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bool IsAromatic(); |
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bool IsAromatic(); |
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//method of bond length |
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float GetBondLength(int frameNum=-1); |
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}; |
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#endif |
