| 1 |
tim |
81 |
/********************************************************************** |
| 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 |
#include <iostream> |
| 21 |
|
|
#include <vector> |
| 22 |
tim |
81 |
#include <map> |
| 23 |
|
|
#include "extradata.h" |
| 24 |
tim |
66 |
|
| 25 |
|
|
using namespace std; |
| 26 |
|
|
|
| 27 |
|
|
class TFrame |
| 28 |
|
|
{ |
| 29 |
|
|
protected: |
| 30 |
|
|
int _numAtom; |
| 31 |
|
|
int _numPseudo; |
| 32 |
tim |
81 |
float _boxLen[3]; |
| 33 |
|
|
float _alpha; |
| 34 |
|
|
float _beta; |
| 35 |
|
|
float _gamma; |
| 36 |
|
|
float _dt; |
| 37 |
|
|
int _timeSteps; |
| 38 |
tim |
66 |
|
| 39 |
tim |
81 |
bool _initialized; |
| 40 |
|
|
|
| 41 |
tim |
66 |
vector<float> _coor; |
| 42 |
|
|
vector<float> _velo; |
| 43 |
|
|
|
| 44 |
tim |
81 |
vector<TExtraData *> _extraDataList; |
| 45 |
|
|
|
| 46 |
|
|
void Clear(); |
| 47 |
|
|
|
| 48 |
tim |
66 |
public: |
| 49 |
tim |
81 |
TFrame(); |
| 50 |
|
|
TFrame(const TFrame &src); |
| 51 |
|
|
~TFrame(); |
| 52 |
|
|
|
| 53 |
tim |
66 |
int GetNumAtom() { return _numAtom;} |
| 54 |
tim |
81 |
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 |
tim |
66 |
void Reserve(int numAtom); |
| 91 |
tim |
81 |
|
| 92 |
|
|
void Init(); |
| 93 |
|
|
|
| 94 |
tim |
66 |
}; |
