Component.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:
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 *    this list of conditions and the following disclaimer.
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 *    this software without specific prior written permission.
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 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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 * 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 appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#include "types/Component.hpp"
 
#include <cstdlib>
#include <cstring>
#include <iostream>
 
namespace OpenMD {
  Component::Component() : moleculeStamp_(NULL) {
    DefineParameter(Type, "type");
    DefineParameter(NMol, "nMol");
    DefineParameter(Region, "region");
  }
 
  Component::~Component() {}
 
  void Component::validate() {
    CheckParameter(Type, isNotEmpty());
    CheckParameter(NMol, isPositive());
    CheckParameter(Region, isNonNegative());
  }
 
  bool Component::findMoleculeStamp(
      const std::map<std::string, MoleculeStamp*>& molStamps) {
    bool ret = false;
    std::map<std::string, MoleculeStamp*>::const_iterator i;
    i = molStamps.find(getType());
    if (i != molStamps.end()) {
      moleculeStamp_ = i->second;
      ret            = true;
    }
    return ret;
  }
}  // namespace OpenMD