SuttonChenAdapter.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 "types/SuttonChenAdapter.hpp"
 
#include <cstdio>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  bool SuttonChenAdapter::isSuttonChen() { return at_->hasProperty(SCtypeID); }
 
  SCAtypeParameters SuttonChenAdapter::getSuttonChenParam() {
    if (!isSuttonChen()) {
      snprintf(
          painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
          "SuttonChenAdapter::getSuttonChenParam was passed an atomType (%s)\n"
          "\tthat does not appear to be a Sutton-Chen atom.\n",
          at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GenericData> data = at_->getPropertyByName(SCtypeID);
    if (data == nullptr) {
      snprintf(
          painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
          "SuttonChenAdapter::getSuttonChenParam could not find Sutton-Chen\n"
          "\tparameters for atomType %s.\n",
          at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<SCAtypeData> scData =
        std::dynamic_pointer_cast<SCAtypeData>(data);
    if (scData == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "SuttonChenAdapter::getSuttonChenParam could not convert\n"
               "\tGenericData to SCAtypeData for atom type %s\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    return scData->getData();
  }
 
  RealType SuttonChenAdapter::getC() {
    SCAtypeParameters scParam = getSuttonChenParam();
    return scParam.c;
  }
 
  RealType SuttonChenAdapter::getM() {
    SCAtypeParameters scParam = getSuttonChenParam();
    return scParam.m;
  }
 
  RealType SuttonChenAdapter::getN() {
    SCAtypeParameters scParam = getSuttonChenParam();
    return scParam.n;
  }
 
  RealType SuttonChenAdapter::getAlpha() {
    SCAtypeParameters scParam = getSuttonChenParam();
    return scParam.alpha;
  }
 
  RealType SuttonChenAdapter::getEpsilon() {
    SCAtypeParameters scParam = getSuttonChenParam();
    return scParam.epsilon;
  }
 
  void SuttonChenAdapter::makeSuttonChen(RealType c, RealType m, RealType n,
                                         RealType alpha, RealType epsilon) {
    if (isSuttonChen()) { at_->removeProperty(SCtypeID); }
 
    SCAtypeParameters scParam {};
    scParam.c       = c;
    scParam.m       = m;
    scParam.n       = n;
    scParam.alpha   = alpha;
    scParam.epsilon = epsilon;
 
    at_->addProperty(std::make_shared<SCAtypeData>(SCtypeID, scParam));
  }
}  // namespace OpenMD