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/* |
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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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* 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. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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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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* 3. Redistributions in binary form must reproduce the above copyright |
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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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* 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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#include "io/ZConsReader.hpp" |
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#include "utils/simError.h" |
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#include "utils/StringUtils.hpp" |
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namespace oopse { |
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namespace OpenMD { |
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ZConsReader::ZConsReader(SimInfo* info) : info_(info){ |
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ZConsReader::ZConsReader(SimInfo* info) : info_(info){ |
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std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz"; |
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istream_.open(zconsFileName_.c_str()); |
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if (!istream_){ |
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std::cerr << "open " << zconsFileName_ << "error" << std::endl; |
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exit(1); |
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std::cerr << "open " << zconsFileName_ << "error" << std::endl; |
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exit(1); |
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} |
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Globals* simParam = info_->getSimParams(); |
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int nZconstraints = simParam->getNzConstraints(); |
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ZconStamp** stamp = simParam->getZconStamp(); |
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int nZconstraints = simParam->getNZconsStamps(); |
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std::vector<ZConsStamp*> stamp = simParam->getZconsStamps(); |
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for (int i = 0; i < nZconstraints; i++){ |
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allZmols_.push_back(stamp[i]->getMolIndex()); |
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allZmols_.push_back(stamp[i]->getMolIndex()); |
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} |
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} |
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} |
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ZConsReader::~ZConsReader(){ |
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istream_.close(); |
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} |
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ZConsReader::~ZConsReader(){ |
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istream_.close(); |
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} |
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void ZConsReader::readNextFrame(){ |
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void ZConsReader::readNextFrame(){ |
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char line[MAXBUFFERSIZE]; |
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int nFixedZmol; |
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int sscanfCount; |
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while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/'); |
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sscanfCount = sscanf(line, "%lf", &curTime_); |
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if (sscanfCount != 1){ |
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std::cerr << "ZConsReader Error : reading file error" << std::endl; |
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exit(1); |
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std::cerr << "ZConsReader Error : reading file error" << std::endl; |
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exit(1); |
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} |
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istream_.getline(line, MAXBUFFERSIZE); |
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sscanfCount = sscanf(line, "%d", &nFixedZmol); |
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if (sscanfCount != 1){ |
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std::cerr << "ZConsReader Error : reading file error" << std::endl; |
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exit(1); |
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std::cerr << "ZConsReader Error : reading file error" << std::endl; |
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exit(1); |
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} |
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ZconsData data; |
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for(int i = 0; i < nFixedZmol; i++){ |
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istream_.getline(line, MAXBUFFERSIZE); |
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sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos); |
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if (sscanfCount != 4){ |
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std::cerr << "ZConsReader Error : reading file error" << std::endl; |
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exit(1); |
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} |
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istream_.getline(line, MAXBUFFERSIZE); |
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sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos); |
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if (sscanfCount != 4){ |
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std::cerr << "ZConsReader Error : reading file error" << std::endl; |
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exit(1); |
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} |
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fixedZmolData_.push_back(data); |
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fixedZmolData_.push_back(data); |
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} |
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} |
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} |
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bool ZConsReader::hasNextFrame(){ |
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return istream_.peek() != EOF ? true : false; |
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} |
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bool ZConsReader::hasNextFrame(){ |
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return istream_.peek() != EOF ? true : false; |
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} |
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} |
