OptionSectionParser.cpp

/*
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 *
 * 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/OptionSectionParser.hpp"
 
#include "brains/ForceField.hpp"
#include "types/AtomType.hpp"
#include "utils/StringUtils.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
 
  OptionSectionParser::OptionSectionParser(ForceFieldOptions& options) :
      options_(options) {
    setSectionName("Options");
  }
 
  void OptionSectionParser::parseLine(ForceField&, const std::string& line,
                                      int lineNo) {
    StringTokenizer tokenizer(line);
 
    if (tokenizer.countTokens() >= 2) {
      std::string optionName  = tokenizer.nextToken();
      std::string optionValue = tokenizer.nextToken();
 
      options_.setData(optionName, optionValue);
 
    } else {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "OptionSectionParser Error: "
               "Not enough tokens at line %d\n",
               lineNo);
      painCave.isFatal = 1;
      simError();
    }
  }
 
  void OptionSectionParser::validateSection(ForceField&) {
    options_.validateOptions();
  }
 
}  // namespace OpenMD