--- trunk/src/io/ZConsReader.cpp 2004/09/24 16:27:58 3 +++ trunk/src/io/ZConsReader.cpp 2005/04/15 22:04:00 507 @@ -1,183 +1,108 @@ +/* + * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. + * + * The University of Notre Dame grants you ("Licensee") a + * non-exclusive, royalty free, license to use, modify and + * redistribute this software in source and binary code form, provided + * that the following conditions are met: + * + * 1. Acknowledgement of the program authors must be made in any + * publication of scientific results based in part on use of the + * program. An acceptable form of acknowledgement is citation of + * the article in which the program was described (Matthew + * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher + * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented + * Parallel Simulation Engine for Molecular Dynamics," + * J. Comput. Chem. 26, pp. 252-271 (2005)) + * + * 2. Redistributions of source code must retain the above copyright + * notice, this list of conditions and the following disclaimer. + * + * 3. Redistributions in binary form must reproduce the above copyright + * notice, this list of conditions and the following disclaimer in the + * documentation and/or other materials provided with the + * distribution. + * + * This software is provided "AS IS," without a warranty of any + * kind. All express or implied conditions, representations and + * warranties, including any implied warranty of merchantability, + * fitness for a particular purpose or non-infringement, are hereby + * excluded. The University of Notre Dame and its licensors shall not + * be liable for any damages suffered by licensee as a result of + * using, modifying or distributing the software or its + * derivatives. In no event will the University of Notre Dame or its + * licensors be liable for any lost revenue, profit or data, or for + * direct, indirect, special, consequential, incidental or punitive + * damages, however caused and regardless of the theory of liability, + * arising out of the use of or inability to use software, even if the + * University of Notre Dame has been advised of the possibility of + * such damages. + */ + #include "io/ZConsReader.hpp" #include "utils/simError.h" +#include "utils/StringUtils.hpp" +namespace oopse { -ZConsReader::ZConsReader(SimInfo* info) - :istream(NULL){ + ZConsReader::ZConsReader(SimInfo* info) : info_(info){ - GenericData* data; - StringData* filename; - this->info = info; + std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz"; + istream_.open(zconsFileName_.c_str()); - //retrieve output filename of z force - data = info->getProperty(ZCONSFILENAME_ID); - if(!data) { - - - sprintf( painCave.errMsg, - "ZConsReader error: If you use an ZConstraint\n" - " , you must set output filename of z-force.\n"); - painCave.isFatal = 1; - simError(); - - } - else{ - - filename = dynamic_cast(data); - - if(!filename){ - - sprintf( painCave.errMsg, - "ZConsReader error: Can not get property from SimInfo\n"); - painCave.isFatal = 1; - simError(); - + if (!istream_){ + std::cerr << "open " << zconsFileName_ << "error" << std::endl; + exit(1); } - else{ - zconsFileName = filename->getData(); - } - - } - istream = new ifstream(zconsFileName.c_str()); - - if (!istream){ - cerr << "open " << filename << "error" << endl; - exit(1); + Globals* simParam = info_->getSimParams(); + int nZconstraints = simParam->getNzConstraints(); + ZconStamp** stamp = simParam->getZconStamp(); + for (int i = 0; i < nZconstraints; i++){ + allZmols_.push_back(stamp[i]->getMolIndex()); + } } - - readHeader(); -} -ZConsReader::ZConsReader(const string& filename){ - istream = new ifstream(zconsFileName.c_str()); - - if (!istream){ - cerr << "open " << filename << "error" << endl; - exit(1); + ZConsReader::~ZConsReader(){ + istream_.close(); } - - readHeader(); -} -ZConsReader::~ZConsReader(){ - istream->close(); -} + void ZConsReader::readNextFrame(){ + char line[MAXBUFFERSIZE]; + int nFixedZmol; + int sscanfCount; -int ZConsReader::getNumZMol(){ - return nZMol; -} + fixedZmolData_.clear(); -vector ZConsReader::getZConsIndex(){ - return index; -} + while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/'); + sscanfCount = sscanf(line, "%lf", &curTime_); + if (sscanfCount != 1){ + std::cerr << "ZConsReader Error : reading file error" << std::endl; + exit(1); + } -vector ZConsReader::getZConsPos(){ - return zconsPos; -} + istream_.getline(line, MAXBUFFERSIZE); + sscanfCount = sscanf(line, "%d", &nFixedZmol); + if (sscanfCount != 1){ + std::cerr << "ZConsReader Error : reading file error" << std::endl; + exit(1); + } -//double ZConsReader::getKRatio(){ -// return kRatio; -//} - -double ZConsReader::getCurTime(){ - return curTime; -} + ZconsData data; + for(int i = 0; i < nFixedZmol; i++){ + istream_.getline(line, MAXBUFFERSIZE); + sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos); + if (sscanfCount != 4){ + std::cerr << "ZConsReader Error : reading file error" << std::endl; + exit(1); + } -vector ZConsReader::getCurZPos(){ - return curZPos; -} - -vector ZConsReader::getCurFZ(){ - return curFZ; -} - -void ZConsReader::readHeader(){ - const int MAXBUFFERSIZE = 2000; - char line[MAXBUFFERSIZE]; - int zmolIndex; - float zmolPos; - int sscanfCount; - - istream->getline(line, MAXBUFFERSIZE); - - cout << line << endl; - //skip the comment lines - while(line[0] == '#') - istream->getline(line, MAXBUFFERSIZE); - - sscanfCount = sscanf(line, "%d", &nZMol); - - if (sscanfCount != 1){ - cerr << "ZConsReader Error : reading file error" << endl; - exit(1); - } - - for(int i = 0 ; i < nZMol; i++){ - - istream->getline(line, MAXBUFFERSIZE); - - sscanfCount = sscanf(line, "%d\t%f", &zmolIndex, &zmolPos); - if (sscanfCount != 2){ - cerr << "ZConsReader Error : reading file error" << endl; - exit(1); + fixedZmolData_.push_back(data); } - - index.push_back(zmolIndex); - zconsPos.push_back(zmolPos); - } - curZPos.resize(nZMol); - curFZ.resize(nZMol); -} - -void ZConsReader::readNextFrame(){ - const int MAXBUFFERSIZE = 2000; - char line[MAXBUFFERSIZE]; - int tempNZMol; - int sscanfCount; - int tempIndex; - float tempCurTime; - float tempFZ; - float tempCurZPos; - float tempZconsPos; - - istream->getline(line, MAXBUFFERSIZE); - sscanfCount = sscanf(line, "%f", &tempCurTime); - if (sscanfCount != 1){ - cerr << "ZConsReader Error : reading file error" << endl; - exit(1); } - curTime = tempCurTime; - - istream->getline(line, MAXBUFFERSIZE); - sscanfCount = sscanf(line, "%d", &tempNZMol); - if (sscanfCount != 1){ - cerr << "ZConsReader Error : reading file error" << endl; - exit(1); - } - - if (tempNZMol != nZMol){ - cerr << "ZConsReader Error: reading file error" << endl; - exit(1); - } - for(int i = 0; i < nZMol; i++){ - istream->getline(line, MAXBUFFERSIZE); - sscanfCount = sscanf(line, "%d\t%f\t%f\t%f", &tempIndex, &tempFZ, &tempCurZPos,&tempZconsPos); - if (sscanfCount != 4){ - cerr << "ZConsReader Error : reading file error" << endl; - exit(1); - } - - index[i] = tempIndex; - curFZ[i] = tempFZ; - curZPos[i]= tempCurZPos; - zconsPos[i] = tempZconsPos; + bool ZConsReader::hasNextFrame(){ + return istream_.peek() != EOF ? true : false; } } - -bool ZConsReader::hasNextFrame(){ - return istream->peek() != EOF ? true : false; -} -