FAS/src/fasbond.h

#ifndef FASBOND_H
#define FASBOND_H

#include <iostream>
#include <vector>

#define FAS_UNKNOWN_BOND                (1<<1)
#define FAS_HYDROGEN_BOND       (1<<2)
#define FAS_AROMATIC_BOND       (1<<3)
#define FAS_RING_BOND     (1<<4)

using namespace std;

namespace TBondType
{
        const int btUnknow = FAS_UNKNOWN_BOND;
        const int btHydrogen = FAS_HYDROGEN_BOND;
        const int btAromatic = FAS_AROMATIC_BOND;
        const int btRing = FAS_RING_BOND;
};

class TFASAtom;
class TFASModel;

class TFASBond
{
        protected:
                unsigned int _index;
                unsigned int _bondOrder;
                int _bondType;
                TFASAtom *_begin;
                TFASAtom *_end;
                TFASModel *model;               

        public:
                TFASBond();
                ~TFASBond();
                
                void SetIndex(unsigned int index)       {       _index = index;}
                void SetBondOrder(unsigned int bondOrder)       {       _bondOrder = bondOrder;}
                void SetBegin(TFASAtom *begin)  {       _begin = begin;}
                void SetEnd(TFASAtom *end)      {       _end = end;}
                void SetBondType(int bondType)  {       _bondType |= bondType;}
                bool HasBondType(int bondType)  {return _bondType & bondType;}
                
                unsigned int GetIndex() {       return _index;}
                unsigned int GetBondOrder()     {       return _bondOrder;}
                TFASAtom *GetBegin()    {       return _begin;}
                TFASAtom *GetEnd()      {       return _end;}           
                TFASAtom *GetNbrAtom(const TFASAtom * atom);
                
                //methods of bond type
                bool IsHydrogenBond();
                bool IsExteriorBond();
                bool IsSingle();
                bool IsDouble();
                bool IsTriple();
                bool IsRotor();
                bool IsAmide();
                bool IsPrimaryAmide();
                bool IsSecondaryAmide();
                bool IsEster();
                bool IsCarbonyl();
                bool IsAromatic();              

                //method of bond length
                float GetBondLength(int frameNum=-1);
                
                

};

#endif
Revision:	66
Committed:	Tue Aug 13 16:02:26 2002 UTC (23 years, 3 months ago) by tim
Content type:	text/plain
File size:	1591 byte(s)
Log Message:	flexible atom selection
#	User	Rev	Content
1	tim	66	#ifndef FASBOND_H
2			#define FASBOND_H
3
4			#include <iostream>
5			#include <vector>
6
7			#define FAS_UNKNOWN_BOND (1<<1)
8			#define FAS_HYDROGEN_BOND (1<<2)
9			#define FAS_AROMATIC_BOND (1<<3)
10			#define FAS_RING_BOND (1<<4)
11
12			using namespace std;
13
14			namespace TBondType
15			{
16			const int btUnknow = FAS_UNKNOWN_BOND;
17			const int btHydrogen = FAS_HYDROGEN_BOND;
18			const int btAromatic = FAS_AROMATIC_BOND;
19			const int btRing = FAS_RING_BOND;
20			};
21
22			class TFASAtom;
23			class TFASModel;
24
25			class TFASBond
26			{
27			protected:
28			unsigned int _index;
29			unsigned int _bondOrder;
30			int _bondType;
31			TFASAtom *_begin;
32			TFASAtom *_end;
33			TFASModel *model;
34
35			public:
36			TFASBond();
37			~TFASBond();
38
39			void SetIndex(unsigned int index) { _index = index;}
40			void SetBondOrder(unsigned int bondOrder) { _bondOrder = bondOrder;}
41			void SetBegin(TFASAtom *begin) { _begin = begin;}
42			void SetEnd(TFASAtom *end) { _end = end;}
43			void SetBondType(int bondType) { _bondType \|= bondType;}
44			bool HasBondType(int bondType) {return _bondType & bondType;}
45
46			unsigned int GetIndex() { return _index;}
47			unsigned int GetBondOrder() { return _bondOrder;}
48			TFASAtom *GetBegin() { return _begin;}
49			TFASAtom *GetEnd() { return _end;}
50			TFASAtom GetNbrAtom(const TFASAtom atom);
51
52			//methods of bond type
53			bool IsHydrogenBond();
54			bool IsExteriorBond();
55			bool IsSingle();
56			bool IsDouble();
57			bool IsTriple();
58			bool IsRotor();
59			bool IsAmide();
60			bool IsPrimaryAmide();
61			bool IsSecondaryAmide();
62			bool IsEster();
63			bool IsCarbonyl();
64			bool IsAromatic();
65
66			//method of bond length
67			float GetBondLength(int frameNum=-1);
68
69
70
71			};
72
73			#endif