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/********************************************************************** |
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* Copyright (C) 2002-2003 by Gezelter's Group
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*This program is free software; you can redistribute it and/or modify
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*it under the terms of the GNU General Public License as published by
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*the Free Software Foundation version 2 of the License.
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*
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*This program is distributed in the hope that it will be useful,
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*but WITHOUT ANY WARRANTY; without even the implied warranty of
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*MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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*GNU General Public License for more details.
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*
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************************************************************************ |
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*Author: Teng Lin Email: tlin@nd.edu |
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*Date: 08/13/2002 Version: 1.0 |
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* |
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************************************************************************ |
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*Description: |
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* |
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***********************************************************************/ |
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#include <iostream> |
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#include <vector> |
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#include <map> |
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#include "extradata.h" |
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using namespace std; |
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class TFrame |
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{ |
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protected: |
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int _numAtom; |
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int _numPseudo; |
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float _boxLen[3]; |
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float _alpha; |
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float _beta; |
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float _gamma; |
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float _dt; |
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int _timeSteps; |
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bool _initialized; |
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vector<float> _coor; |
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vector<float> _velo; |
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vector<TExtraData *> _extraDataList; |
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void Clear(); |
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public: |
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TFrame(); |
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TFrame(const TFrame &src); |
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~TFrame(); |
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int GetNumAtom() { return _numAtom;} |
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int GetNumPseudo() { return _numPseudo;} |
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float GetDT() { return _dt;} |
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int GetTimeSteps() { return _timeSteps;} |
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vector<float> &GetCoor() { return _coor;} |
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vector<float> &GetVelo() { return _velo;} |
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float GetAlpha() { return _alpha;} |
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float GetBeta() { return _beta;} |
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float GetGamma() { return _gamma;} |
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float GetBoxLenX() { return _boxLen[0];} |
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float GetBoxLenY() { return _boxLen[1];} |
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float GetBoxLenZ() { return _boxLen[2];} |
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float *GetBoxLen() { return _boxLen;} |
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void SetNumAtom(int numAtom) { _numAtom = numAtom;} |
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void SetNumPseudo(int numPseudo) { _numPseudo = numPseudo;} |
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void SetDT(float dt) { _dt = dt;} |
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void SetTimeSteps(int timeSteps) { _timeSteps = timeSteps;} |
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void SetCoor(const vector<float> &coor) { _coor = coor;} |
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void SetVelo(const vector<float> &velo) { _velo = velo;} |
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void SetAlpha(int alpha) { _alpha = alpha;} |
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void SetBeta(int beta) { _beta = beta;} |
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void SetGamma(int gamma) { _gamma = gamma;} |
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void SetBoxLenX(float boxLenX) { _boxLen[0] = boxLenX;} |
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void SetBoxLenY(float boxLenY) { _boxLen[1] = boxLenY;} |
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void SetBoxLenZ(float boxLenZ) { _boxLen[2] = boxLenZ;} |
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void AddExtraData(TExtraData *extraData); |
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void RemoveExtraData(TExtraData *extraData); |
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TExtraData *GetExtraData(int extraDataType); |
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TExtraData *GetExtraData(string attr); |
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vector<TExtraData *> &GetExraDataList() { return _extraDataList;} |
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void SetExraDataList(vector<TExtraData *> &extraDataList) |
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{ _extraDataList = extraDataList;} |
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void Reserve(int numAtom); |
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void Init(); |
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}; |
