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root/group/trunk/FAS/src/extradata.h
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Comparing trunk/FAS/src/extradata.h (file contents):
Revision 87 by tim, Fri Aug 16 15:30:40 2002 UTC vs.
Revision 88 by tim, Mon Aug 19 20:49:08 2002 UTC

# Line 22 | Line 22
22   #include <iostream>
23   #include <vector>
24   #include <map>
25 – #include "fasatom.h"
26 – #include "fasbond.h"
27 – #include "fasresidue.h"
28 – #include "fasmolecule.h"
25  
26  
27 +
28   using namespace std;
29  
30   // the advantage of using namespace over enum type is that you can
# Line 51 | Line 48 | class TExtraData
48   class TExtraData
49   {
50          protected:
51 <                string _ident;
52 <                int _type;
51 >                  string _ident;
52 >                  int _type;
53 >
54          public:
55                  TExtraData();
56                  TExtraData(const TExtraData &extraData);
# Line 64 | Line 62 | class TExtraData
62  
63                  void SetIdent(string ident)     {       _ident = ident;}
64                  void SetType(int type)  {       _type = type;}
65 +
66   };
67  
68 < class TExtraDataList
68 > class TExtraDataList :public vector<TExtraData *>
69   {
71 –  protected:
72 –    vector<TExtraData *>  _extraDataList;
73 –
70    public:
71      void AddExtraData(TExtraData *extraData);
72      void RemoveExtraData(TExtraData *extraData);
73 <    TExtraData *GetExtraData(int extraDataType);
74 <    TExtraData *GetExtraData(string attr);
79 <    vector<TExtraData *> &GetExraDataList() { return _extraDataList;}
80 <    void SetExraDataList(vector<TExtraData *> &extraDataList)
81 <                          { _extraDataList = extraDataList;}
82 <
73 >    TExtraData *GetExtraData(int type);
74 >    TExtraData *GetExtraData(string indet);
75   };
76  
77 < class TMatchExtraData : public unary_function<TExtraData, bool>
77 > class TMatchExtraData : public unary_function<TExtraData *, bool>
78   {
79    private:
80 <    string _attr;
80 >    string _ident;
81      int _type;
82  
83 <    enum TMatchExtraType {meAttr, meType} _matchExtraType;
83 >    enum TMatchExtraType {meIdent, meType} _matchExtraType;
84    public:
85 <    TMatchExtraData(const string &attr) : _attr(attr){  _matchExtraType = meAttr;}
85 >    TMatchExtraData(const string &ident) : _ident(ident){  _matchExtraType = meIdent;}
86      TMatchExtraData(const int &type) : _type(type){  _matchExtraType = meType;}
87  
88      bool operator ()(const TExtraData & extraData) const
89      {
90 +      bool result;
91 +
92        switch (_matchExtraType)
93        {
94 <        case meAttr:
95 <          return extraData.GetIdent() == _attr;
96 <          break;
97 <        case meType: ;
98 <          return extraData.GetType() == _type;
99 <          break;
94 >        case meIdent:
95 >          result = (_ident == extraData.GetIdent());
96 >          return  result;
97 >        case meType:
98 >          result = (_type == extraData.GetType());
99 >          return result;
100          default:
101          //Error
102             ;
103        }
110 –
111 –
104      }
105  
114 –
106   };
107  
117 – 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 –        const int RESTRAINT  = 16;
135 – };
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 –    TEnergyData(const TEnergyData &energyData);
145 –    TEnergyData &operator =(const TEnergyData &energyData);
146 –                ~TEnergyData();
147 –
148 –                void AddEnergy(int energyType, float value);
149 –                void DeleteEnergy(int energyType);
150 –                void ReplaceEnergy(int energyType, float value);
151 –                bool IsEnergyExist(int energyType);
152 –                float *GetEnergy(int energyType);
153 –
154 – };
155 –
156 – 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 – };
108   #endif

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