ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/FAS/src/frame.h
(Generate patch)

Comparing trunk/FAS/src/frame.h (file contents):
Revision 66 by tim, Tue Aug 13 16:02:26 2002 UTC vs.
Revision 83 by tim, Fri Aug 16 15:30:40 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 <functional>
24 + #include <algorithm>
25 + //#include "extradata.h"
26  
27 +
28 +
29   using namespace std;
30  
31 < class TFrame
31 > class TFrame //: public TExtraDataList
32   {
33          protected:
34                  int _numAtom;
35                  int _numPseudo;
36 +                float _boxLen[3];
37 +                float _alpha;
38 +                float _beta;
39 +                float _gamma;
40 +    float _dt;
41 +    int _timeSteps;
42  
43 +    bool _initialized;
44 +
45                  vector<float> _coor;
46                  vector<float> _velo;
14 –                vector<float> _force;
15 –                map<string, float> _energy;            
16 –                map<string, >   _extra;
47  
48 + //    TExtraDataList    _extraDataList;
49 +
50 +    void Clear();
51 +
52          public:
53 <                float _boxLen[3];
54 <                float _alpha;
55 <                float _beta;
56 <                float _gamma;
23 <                
53 >    TFrame();
54 >                TFrame(const TFrame &src);
55 >                ~TFrame();
56 >
57                  int GetNumAtom()        {       return _numAtom;}
58 <                float * GetNumPseudo()  {       return _numPseudo;}
59 <                float * GetEnergy(string energyName);
60 <                vector<float> *GetCoor();
61 <                vector<float> *GetVelo();
62 <                vector<float> *GetForce();
63 <                map<string, float> *GetEnergy();
64 <                                
65 <                void SetNumAtom(int numAtom)    {       return _numAtom = numAtom;}
66 <                
58 >                int GetNumPseudo()      {       return _numPseudo;}
59 >    float GetDT() { return _dt;}
60 >    int GetTimeSteps()  { return _timeSteps;}
61 >                vector<float> &GetCoor()  { return _coor;}
62 >                vector<float> &GetVelo()  { return _velo;}
63 >
64 >    float GetAlpha()  { return _alpha;}
65 >    float GetBeta() { return _beta;}
66 >    float GetGamma()  { return _gamma;}
67 >    float GetBoxLenX()  { return _boxLen[0];}
68 >    float GetBoxLenY()  { return _boxLen[1];}
69 >    float GetBoxLenZ()  { return _boxLen[2];}
70 >    float *GetBoxLen()  { return _boxLen;}
71 >
72 >                void SetNumAtom(int numAtom)    { _numAtom = numAtom;}
73 >    void SetNumPseudo(int numPseudo)  { _numPseudo = numPseudo;}
74 >    void SetDT(float dt)  { _dt = dt;}
75 >    void SetTimeSteps(int timeSteps)  { _timeSteps = timeSteps;}
76 >    void SetCoor(const vector<float> &coor) { _coor = coor;}
77 >    void SetVelo(const vector<float> &velo) { _velo = velo;}
78 >
79 >    void SetAlpha(int alpha) { _alpha = alpha;}
80 >    void SetBeta(int beta) { _beta = beta;}
81 >    void SetGamma(int gamma) { _gamma = gamma;}
82 >    void SetBoxLenX(float boxLenX) { _boxLen[0] = boxLenX;}
83 >    void SetBoxLenY(float boxLenY) { _boxLen[1] = boxLenY;}
84 >    void SetBoxLenZ(float boxLenZ) { _boxLen[2] = boxLenZ;}
85 > /*
86 >    void AddExtraData(TExtraData *extraData);
87 >    void RemoveExtraData(TExtraData *extraData);
88 >    TExtraData *GetExtraData(int extraDataType);
89 >    TExtraData *GetExtraData(string attr);
90 >    vector<TExtraData *> &GetExraDataList() { return _extraDataList;}
91 >    void SetExraDataList(vector<TExtraData *> &extraDataList)
92 >                          { _extraDataList = extraDataList;}
93 > */
94                  void Reserve(int numAtom);
95 <                TFrame(TFrame &frame);
96 <                ~TFrame();
97 <                
95 >
96 >    void Init();
97 >
98   };
99 +
100 +

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines