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root/group/trunk/FAS/src/frame.h
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Comparing trunk/FAS/src/frame.h (file contents):
Revision 80 by tim, Tue Aug 13 16:02:26 2002 UTC vs.
Revision 81 by tim, Thu Aug 15 22:14:31 2002 UTC

# Line 1 | Line 1
1 + /**********************************************************************
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   #include <iostream>
21   #include <vector>
22 + #include <map>
23 + #include "extradata.h"
24  
25   using namespace std;
26  
# Line 8 | Line 29 | class TFrame
29          protected:
30                  int _numAtom;
31                  int _numPseudo;
32 +                float _boxLen[3];
33 +                float _alpha;
34 +                float _beta;
35 +                float _gamma;
36 +    float _dt;
37 +    int _timeSteps;
38  
39 +    bool _initialized;
40 +
41                  vector<float> _coor;
42                  vector<float> _velo;
14 –                vector<float> _force;
15 –                map<string, float> _energy;            
16 –                map<string, >   _extra;
43  
44 +    vector<TExtraData *>        _extraDataList;
45 +
46 +    void Clear();
47 +
48          public:
49 <                float _boxLen[3];
50 <                float _alpha;
51 <                float _beta;
52 <                float _gamma;
23 <                
49 >    TFrame();
50 >                TFrame(const TFrame &src);
51 >                ~TFrame();
52 >
53                  int GetNumAtom()        {       return _numAtom;}
54 <                float * GetNumPseudo()  {       return _numPseudo;}
55 <                float * GetEnergy(string energyName);
56 <                vector<float> *GetCoor();
57 <                vector<float> *GetVelo();
58 <                vector<float> *GetForce();
59 <                map<string, float> *GetEnergy();
60 <                                
61 <                void SetNumAtom(int numAtom)    {       return _numAtom = numAtom;}
62 <                
54 >                int GetNumPseudo()      {       return _numPseudo;}
55 >    float GetDT() { return _dt;}
56 >    int GetTimeSteps()  { return _timeSteps;}
57 >                vector<float> &GetCoor()  { return _coor;}
58 >                vector<float> &GetVelo()  { return _velo;}
59 >
60 >    float GetAlpha()  { return _alpha;}
61 >    float GetBeta() { return _beta;}
62 >    float GetGamma()  { return _gamma;}
63 >    float GetBoxLenX()  { return _boxLen[0];}
64 >    float GetBoxLenY()  { return _boxLen[1];}
65 >    float GetBoxLenZ()  { return _boxLen[2];}
66 >    float *GetBoxLen()  { return _boxLen;}
67 >
68 >                void SetNumAtom(int numAtom)    { _numAtom = numAtom;}
69 >    void SetNumPseudo(int numPseudo)  { _numPseudo = numPseudo;}
70 >    void SetDT(float dt)  { _dt = dt;}
71 >    void SetTimeSteps(int timeSteps)  { _timeSteps = timeSteps;}
72 >    void SetCoor(const vector<float> &coor) { _coor = coor;}
73 >    void SetVelo(const vector<float> &velo) { _velo = velo;}
74 >
75 >    void SetAlpha(int alpha) { _alpha = alpha;}
76 >    void SetBeta(int beta) { _beta = beta;}
77 >    void SetGamma(int gamma) { _gamma = gamma;}
78 >    void SetBoxLenX(float boxLenX) { _boxLen[0] = boxLenX;}
79 >    void SetBoxLenY(float boxLenY) { _boxLen[1] = boxLenY;}
80 >    void SetBoxLenZ(float boxLenZ) { _boxLen[2] = boxLenZ;}
81 >
82 >    void AddExtraData(TExtraData *extraData);
83 >    void RemoveExtraData(TExtraData *extraData);
84 >    TExtraData *GetExtraData(int extraDataType);
85 >    TExtraData *GetExtraData(string attr);
86 >    vector<TExtraData *> &GetExraDataList() { return _extraDataList;}
87 >    void SetExraDataList(vector<TExtraData *> &extraDataList)
88 >                          { _extraDataList = extraDataList;}
89 >
90                  void Reserve(int numAtom);
91 <                TFrame(TFrame &frame);
92 <                ~TFrame();
93 <                
91 >
92 >    void Init();
93 >
94   };

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