Utility.cpp

/*
 * Copyright (c) 2004-present, The University of Notre Dame. All rights
 * reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright notice,
 *    this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * 3. Neither the name of the copyright holder nor the names of its
 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
 * 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 "utils/Utility.hpp"
 
#include <iostream>
#include <string>
#include <vector>
 
#include "utils/next_combination.hpp"
 
namespace OpenMD {
 
  bool replaceWithWildCard(
      std::vector<std::vector<std::string>::iterator>& cont,
      std::vector<std::string>& sequence, std::vector<std::string>& result,
      const std::string& wildCard) {
    if (cont.size() > sequence.size()) {
      std::cerr << "the size of iterator container is greater than the size of "
                   "sequence";
    }
 
    bool hasMoreCombination =
        next_combination(cont, sequence.begin(), sequence.end());
    if (hasMoreCombination) {
      result.clear();
      result.insert(result.begin(), sequence.size(), wildCard);
      std::vector<std::vector<std::string>::iterator>::iterator i;
      for (i = cont.begin(); i != cont.end(); ++i) {
        result[*i - sequence.begin()] = **i;
      }
    }
 
    return hasMoreCombination;
  }
 
  bool replaceWithWildCardSkippingFirstElement(
      std::vector<std::vector<std::string>::iterator>& cont,
      std::vector<std::string>& sequence, std::vector<std::string>& result,
      const std::string& wildCard) {
    if (cont.size() > sequence.size()) {
      std::cerr << "the size of iterator container is greater than the size of "
                   "sequence";
    }
 
    std::vector<std::string>::iterator start = sequence.begin();
    ++start;
 
    bool hasMoreCombination = next_combination(cont, start, sequence.end());
 
    if (hasMoreCombination) {
      result.clear();
      result.insert(result.begin(), sequence.size(), wildCard);
      result[0] = *(sequence.begin());
      std::vector<std::vector<std::string>::iterator>::iterator i;
      for (i = cont.begin(); i != cont.end(); ++i) {
        int index     = std::distance(cont.begin(), i) + 1;
        result[index] = **i;
      }
    }
 
    return hasMoreCombination;
  }
}  // namespace OpenMD