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#ifndef FASBOND_H |
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#define FASBOND_H |
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|
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#include <iostream> |
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#include <vector> |
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|
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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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|
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using namespace std; |
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|
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namespace TBondType |
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{ |
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const int btUnknow = FAS_UNKNOWN_BOND; |
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const int btHydrogen = FAS_HYDROGEN_BOND; |
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const int btAromatic = FAS_AROMATIC_BOND; |
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const int btRing = FAS_RING_BOND; |
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}; |
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|
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class TFASAtom; |
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class TFASModel; |
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|
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class TFASBond |
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{ |
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protected: |
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unsigned int _index; |
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unsigned int _bondOrder; |
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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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|
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public: |
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TFASBond(); |
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~TFASBond(); |
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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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|
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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 *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 IsSingle(); |
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bool IsDouble(); |
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bool IsTriple(); |
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bool IsRotor(); |
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bool IsAmide(); |
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bool IsPrimaryAmide(); |
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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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|
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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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}; |
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|
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#endif |
