FAS/src/extradata.h

#ifndef EXTRADATA_H
#define EXTRADATA_H
#include <iostream>
#include <map>

using namespace std;

// the advantage of using namespace over enum type is that you can
// add the new type as you want but make sure do not  have conflict value
namespace TExtraDataType
{
        const int UNKNOWN = 0;
        const int COMMENT =1;   
        const int ENERGY = 2;
        const int FORCE= 3;
        const int ANGLE = 4;    
};


namespace TEnergyDataType
{
        const int BOND = 1;
        const int ANGEL = 2;
        const int DIHE = 3;
        const int IMPR = 4;
        const int VDW = 5;
        const int COUL = 6;
        const int HBOND = 7;
        const int KE = 8;
        const int PE = 9;
        const int TEMP = 10;
        const int TOTAL = 11;
        const int VOLUME = 12;
        const int PRESSURE = 13;
        const int EFILED = 14;
        const int UREY_BRADLEY = 15;
        const int RESTRAINT = 16;
};

class TExtraData
{
        private:
                string _ident;
                int _type;
        public:
                TExtraData();
                TExtraData(const TExtraData &extraData);
                TExtraData&     operator =(const TExtraData &extraData);
                virtual ~TExtraData()   {}
                
                string GetIdent()       {       return _ident;}
                int     GetType()       {       return _type;}
                
                void SetIdent(string ident)     {       _ident = ident;}
                void SetType(int type)  {       _type = type;}
};

class TEnergyData : public TExtraData
{
        protected:
                map<int, float> _energy;
                map<int, float>::iterator FindEnergy(int energyType);
        public:
                TEnergyData();
                ~TEnergyData();

                void AddEnegy(int energyType, float value);
                void DeleteEnergy(int energyType);
                void ReplaceEnergy(int energyType, float value);
                bool IsEnergyExist(int energyType);
                float *GetEnergy(int energyType);               

};

#endif
Revision:	66
Committed:	Tue Aug 13 16:02:26 2002 UTC (21 years, 10 months ago) by tim
Content type:	text/plain
File size:	1563 byte(s)
Log Message:	flexible atom selection
#	User	Rev	Content
1	tim	66	#ifndef EXTRADATA_H
2			#define EXTRADATA_H
3			#include <iostream>
4			#include <map>
5
6			using namespace std;
7
8			// the advantage of using namespace over enum type is that you can
9			// add the new type as you want but make sure do not have conflict value
10			namespace TExtraDataType
11			{
12			const int UNKNOWN = 0;
13			const int COMMENT =1;
14			const int ENERGY = 2;
15			const int FORCE= 3;
16			const int ANGLE = 4;
17			};
18
19
20			namespace TEnergyDataType
21			{
22			const int BOND = 1;
23			const int ANGEL = 2;
24			const int DIHE = 3;
25			const int IMPR = 4;
26			const int VDW = 5;
27			const int COUL = 6;
28			const int HBOND = 7;
29			const int KE = 8;
30			const int PE = 9;
31			const int TEMP = 10;
32			const int TOTAL = 11;
33			const int VOLUME = 12;
34			const int PRESSURE = 13;
35			const int EFILED = 14;
36			const int UREY_BRADLEY = 15;
37			const int RESTRAINT = 16;
38			};
39
40			class TExtraData
41			{
42			private:
43			string _ident;
44			int _type;
45			public:
46			TExtraData();
47			TExtraData(const TExtraData &extraData);
48			TExtraData& operator =(const TExtraData &extraData);
49			virtual ~TExtraData() {}
50
51			string GetIdent() { return _ident;}
52			int GetType() { return _type;}
53
54			void SetIdent(string ident) { _ident = ident;}
55			void SetType(int type) { _type = type;}
56			};
57
58			class TEnergyData : public TExtraData
59			{
60			protected:
61			map<int, float> _energy;
62			map<int, float>::iterator FindEnergy(int energyType);
63			public:
64			TEnergyData();
65			~TEnergyData();
66
67			void AddEnegy(int energyType, float value);
68			void DeleteEnergy(int energyType);
69			void ReplaceEnergy(int energyType, float value);
70			bool IsEnergyExist(int energyType);
71			float *GetEnergy(int energyType);
72
73			};
74
75			#endif