FAS/src/extradata.h

/**********************************************************************
*           Copyright (C) 2002-2003 by Gezelter's Group
*This program is free software; you can redistribute it and/or modify
*it under the terms of the GNU General Public License as published by
*the Free Software Foundation version 2 of the License.
*
*This program is distributed in the hope that it will be useful,
*but WITHOUT ANY WARRANTY; without even the implied warranty of
*MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
*GNU General Public License for more details.
*
************************************************************************
*Author: Teng Lin               Email:  tlin@nd.edu
*Date: 08/13/2002               Version: 1.0
*
************************************************************************
*Description:
*
***********************************************************************/
#ifndef EXTRADATA_H
#define EXTRADATA_H
#include <iostream>
#include <vector>
#include <map>
#include "fasatom.h"
#include "fasbond.h"
#include "fasresidue.h"
#include "fasmolecule.h"


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 DISTANCE = 4;
        const int ANGLE   = 5;
  const int DIHE    = 6;
  const int IMPR    = 7;
  const int IC      = 8;
};


class TExtraData
{
        protected:
                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 TExtraDataList
{
  protected:
    vector<TExtraData *>  _extraDataList;

  public:
    void AddExtraData(TExtraData *extraData);
    void RemoveExtraData(TExtraData *extraData);
    TExtraData *GetExtraData(int extraDataType);
    TExtraData *GetExtraData(string attr);
    vector<TExtraData *> &GetExraDataList() { return _extraDataList;}
    void SetExraDataList(vector<TExtraData *> &extraDataList)
                          { _extraDataList = extraDataList;}

};

class TMatchExtraData : public unary_function<TExtraData, bool>
{
  private:
    string _attr;
    int _type;

    enum TMatchExtraType {meAttr, meType} _matchExtraType;
  public:
    TMatchExtraData(const string &attr) : _attr(attr){  _matchExtraType = meAttr;}
    TMatchExtraData(const int &type) : _type(type){  _matchExtraType = meType;}

    bool operator ()(const TExtraData & extraData) const
    {
      switch (_matchExtraType)
      {
        case meAttr:
          return extraData.GetIdent() == _attr;
          break;
        case meType: ;
          return extraData.GetType() == _type;
          break;
        default:
        //Error
           ;
      }


    }


};

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 TEnergyData : public TExtraData
{
        protected:
                map<int, float> _energy;
                map<int, float>::iterator FindEnergy(int energyType);
        public:
                TEnergyData();
    TEnergyData(const TEnergyData &energyData);
    TEnergyData &operator =(const TEnergyData &energyData);
                ~TEnergyData();

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

};

class TDistance
{
  protected:
    pair<TFASAtom *,TFASAtom*> ;
    float _dist;

  public:

};

class TDistData
{
  protected:
    vector<TDistance *> _distList;

  public:


};

class TAngle
{
  protected:
    TFASAtom * _vertex;
    pair<TFASAtom *, TFASAtom *> _termin;
    float _angle;           //angle ranges from 0-180

    float CalcAngleFromCoor();
    void SetAngle(float angle)  { _angle = angle;}
  public:
    TAngle();
    TAngle(const TAngle &src);
    TAngle(const TFASAtom *vertex,
          pair<TFASAtom *, TFASAtom *> termin, float angle = -1);
    ~TAngle();

    float GetAngle(bool reCalc = false);
};

class TAngleData : public TExtraData
{
  protected:
    vector<TAngle *> _angleList;
  public:
    TAngleData();
    TAngleData(const TAngleData &src);
    ~TAngleData();
};

class TDIHE
{

};

class TDIHEData : public TExtraData
{
  protected:
    vector<TDIHE *> _diheList;
};

class TIMPR
{

};

class TIMPRData : public TExtraData
{
  protected:
    vector<TIMPR *> _imprList;
};

class TIC
{

};

class TICData : public TExtraData
{
  protected:
    vector<TIC *> _icList;
};
#endif
Revision:	83
Committed:	Fri Aug 16 15:30:40 2002 UTC (23 years, 2 months ago) by tim
Content type:	text/plain
File size:	5067 byte(s)
Log Message:	* empty log message *
#	User	Rev	Content
1	tim	83	/**********************************************************************
2			* Copyright (C) 2002-2003 by Gezelter's Group
3			*This program is free software; you can redistribute it and/or modify
4			*it under the terms of the GNU General Public License as published by
5			*the Free Software Foundation version 2 of the License.
6			*
7			*This program is distributed in the hope that it will be useful,
8			*but WITHOUT ANY WARRANTY; without even the implied warranty of
9			*MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
10			*GNU General Public License for more details.
11			*
12			************************************************************************
13			*Author: Teng Lin Email: tlin@nd.edu
14			*Date: 08/13/2002 Version: 1.0
15			*
16			************************************************************************
17			*Description:
18			*
19			***********************************************************************/
20	tim	66	#ifndef EXTRADATA_H
21			#define EXTRADATA_H
22			#include <iostream>
23	tim	83	#include <vector>
24	tim	66	#include <map>
25	tim	83	#include "fasatom.h"
26			#include "fasbond.h"
27			#include "fasresidue.h"
28			#include "fasmolecule.h"
29	tim	66
30	tim	83
31	tim	66	using namespace std;
32
33			// the advantage of using namespace over enum type is that you can
34			// add the new type as you want but make sure do not have conflict value
35	tim	83
36	tim	66	namespace TExtraDataType
37			{
38			const int UNKNOWN = 0;
39	tim	83	const int COMMENT = 1;
40			const int ENERGY = 2;
41			const int FORCE = 3;
42			const int DISTANCE = 4;
43			const int ANGLE = 5;
44			const int DIHE = 6;
45			const int IMPR = 7;
46			const int IC = 8;
47	tim	66	};
48
49
50	tim	83
51			class TExtraData
52			{
53			protected:
54			string _ident;
55			int _type;
56			public:
57			TExtraData();
58			TExtraData(const TExtraData &extraData);
59			TExtraData& operator =(const TExtraData &extraData);
60			virtual ~TExtraData() {}
61
62			string GetIdent() { return _ident;}
63			int GetType() { return _type;}
64
65			void SetIdent(string ident) { _ident = ident;}
66			void SetType(int type) { _type = type;}
67			};
68
69			class TExtraDataList
70			{
71			protected:
72			vector<TExtraData *> _extraDataList;
73
74			public:
75			void AddExtraData(TExtraData *extraData);
76			void RemoveExtraData(TExtraData *extraData);
77			TExtraData *GetExtraData(int extraDataType);
78			TExtraData *GetExtraData(string attr);
79			vector<TExtraData *> &GetExraDataList() { return _extraDataList;}
80			void SetExraDataList(vector<TExtraData *> &extraDataList)
81			{ _extraDataList = extraDataList;}
82
83			};
84
85			class TMatchExtraData : public unary_function<TExtraData, bool>
86			{
87			private:
88			string _attr;
89			int _type;
90
91			enum TMatchExtraType {meAttr, meType} _matchExtraType;
92			public:
93			TMatchExtraData(const string &attr) : _attr(attr){ _matchExtraType = meAttr;}
94			TMatchExtraData(const int &type) : _type(type){ _matchExtraType = meType;}
95
96			bool operator ()(const TExtraData & extraData) const
97			{
98			switch (_matchExtraType)
99			{
100			case meAttr:
101			return extraData.GetIdent() == _attr;
102			break;
103			case meType: ;
104			return extraData.GetType() == _type;
105			break;
106			default:
107			//Error
108			;
109			}
110
111
112			}
113
114
115			};
116
117	tim	66	namespace TEnergyDataType
118			{
119			const int BOND = 1;
120			const int ANGEL = 2;
121			const int DIHE = 3;
122			const int IMPR = 4;
123			const int VDW = 5;
124			const int COUL = 6;
125			const int HBOND = 7;
126			const int KE = 8;
127			const int PE = 9;
128			const int TEMP = 10;
129			const int TOTAL = 11;
130			const int VOLUME = 12;
131			const int PRESSURE = 13;
132			const int EFILED = 14;
133			const int UREY_BRADLEY = 15;
134	tim	83	const int RESTRAINT = 16;
135	tim	66	};
136
137			class TEnergyData : public TExtraData
138			{
139			protected:
140			map<int, float> _energy;
141			map<int, float>::iterator FindEnergy(int energyType);
142			public:
143			TEnergyData();
144	tim	83	TEnergyData(const TEnergyData &energyData);
145			TEnergyData &operator =(const TEnergyData &energyData);
146	tim	66	~TEnergyData();
147
148	tim	67	void AddEnergy(int energyType, float value);
149	tim	66	void DeleteEnergy(int energyType);
150			void ReplaceEnergy(int energyType, float value);
151			bool IsEnergyExist(int energyType);
152	tim	83	float *GetEnergy(int energyType);
153	tim	66
154			};
155
156	tim	83	class TDistance
157			{
158			protected:
159			pair<TFASAtom ,TFASAtom> ;
160			float _dist;
161
162			public:
163
164			};
165
166			class TDistData
167			{
168			protected:
169			vector<TDistance *> _distList;
170
171			public:
172
173
174			};
175
176			class TAngle
177			{
178			protected:
179			TFASAtom * _vertex;
180			pair<TFASAtom , TFASAtom > _termin;
181			float _angle; //angle ranges from 0-180
182
183			float CalcAngleFromCoor();
184			void SetAngle(float angle) { _angle = angle;}
185			public:
186			TAngle();
187			TAngle(const TAngle &src);
188			TAngle(const TFASAtom *vertex,
189			pair<TFASAtom , TFASAtom > termin, float angle = -1);
190			~TAngle();
191
192			float GetAngle(bool reCalc = false);
193			};
194
195			class TAngleData : public TExtraData
196			{
197			protected:
198			vector<TAngle *> _angleList;
199			public:
200			TAngleData();
201			TAngleData(const TAngleData &src);
202			~TAngleData();
203			};
204
205			class TDIHE
206			{
207
208			};
209
210			class TDIHEData : public TExtraData
211			{
212			protected:
213			vector<TDIHE *> _diheList;
214			};
215
216			class TIMPR
217			{
218
219			};
220
221			class TIMPRData : public TExtraData
222			{
223			protected:
224			vector<TIMPR *> _imprList;
225			};
226
227			class TIC
228			{
229
230			};
231
232			class TICData : public TExtraData
233			{
234			protected:
235			vector<TIC *> _icList;
236			};
237	tim	66	#endif