ZConsReader.cpp

/*
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 *    this software without specific prior written permission.
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 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#include "io/ZConsReader.hpp"
 
#include "utils/StringUtils.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
 
  ZConsReader::ZConsReader(SimInfo* info) : info_(info) {
    std::string zconsFileName_ =
        getPrefix(info_->getFinalConfigFileName()) + ".fz";
    istream_.open(zconsFileName_.c_str());
 
    if (!istream_) {
      std::cerr << "open " << zconsFileName_ << "error" << std::endl;
      exit(1);
    }
 
    Globals* simParam              = info_->getSimParams();
    int nZconstraints              = simParam->getNZconsStamps();
    std::vector<ZConsStamp*> stamp = simParam->getZconsStamps();
    for (int i = 0; i < nZconstraints; i++) {
      allZmols_.push_back(stamp[i]->getMolIndex());
    }
  }
 
  void ZConsReader::readNextFrame() {
    char line[MAXBUFFERSIZE];
    int nFixedZmol;
    int sscanfCount;
 
    fixedZmolData_.clear();
 
    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);
    }
 
    istream_.getline(line, MAXBUFFERSIZE);
    sscanfCount = sscanf(line, "%d", &nFixedZmol);
    if (sscanfCount != 1) {
      std::cerr << "ZConsReader Error : reading file error" << std::endl;
      exit(1);
    }
 
    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);
      }
 
      fixedZmolData_.push_back(data);
    }
  }
 
  bool ZConsReader::hasNextFrame() {
    return istream_.peek() != EOF ? true : false;
  }
 
}  // namespace OpenMD