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#ifndef _ZCONSREADER_H_ |
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#define _ZCONSREADER_H_ |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#ifndef IO_ZCONSREADER_HPP |
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#define IO_ZCONSREADER_HPP |
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#include <fstream> |
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#include <string> |
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#include <vector> |
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#include "integrators/Integrator.hpp" |
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#include "brains/SimInfo.hpp" |
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using namespace std; |
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class ZConsReader{ |
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#include "constraints/ZconsStruct.hpp" |
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namespace OpenMD { |
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|
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|
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/** |
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* @class ZConsReader |
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* @todo document |
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*/ |
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class ZConsReader{ |
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public: |
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ZConsReader(SimInfo* info); |
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ZConsReader(const string& filename); |
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~ZConsReader(); |
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void readHeader(); |
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void readNextFrame(); |
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bool hasNextFrame(); |
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int getNumZMol(); |
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vector<int> getZConsIndex(); |
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vector<double> getZConsPos(); |
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//vector<double> getKRatio(); |
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int getNZMols() {return allZmols_.size();} |
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int getNFixedZmols() {return fixedZmolData_.size();} |
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const std::vector<ZconsData>& getFixedZMolData() {return fixedZmolData_; } |
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RealType getCurTime() {return curTime_; } |
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|
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vector<double> getCurZPos(); |
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vector<double> getCurFZ(); |
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double getCurTime(); |
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private: |
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ifstream* istream; |
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SimInfo* info; |
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string zconsFileName; |
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int nZMol; |
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vector<int> index; |
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vector<double> zconsPos; |
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//vector<double> kRatio; |
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|
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double curTime; |
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vector<double> curFZ; |
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vector<double> curZPos; |
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}; |
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std::ifstream istream_; |
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SimInfo* info_; |
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std::vector<int> allZmols_; |
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RealType curTime_; |
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std::vector<ZconsData> fixedZmolData_; |
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const static int MAXBUFFERSIZE = 2000; |
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}; |
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|
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} |
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#endif |
