FixedChargeAdapter.cpp

/*
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 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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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/FixedChargeAdapter.hpp"
 
#include <cstdio>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  bool FixedChargeAdapter::isFixedCharge() {
    return at_->hasProperty(FCtypeID);
  }
 
  FixedChargeAtypeParameters FixedChargeAdapter::getFixedChargeParam() {
    if (!isFixedCharge()) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "FixedChargeAdapter::getFixedChargeParam was passed an atomType "
               "(%s)\n"
               "\tthat does not appear to be a fixed charge atom.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GenericData> data = at_->getPropertyByName(FCtypeID);
    if (data == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "FixedChargeAdapter::getFixedChargeParam could not find fixed "
               "charge\n"
               "\tparameters for atomType %s.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<FixedChargeAtypeData> fcData =
        std::dynamic_pointer_cast<FixedChargeAtypeData>(data);
    if (fcData == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "FixedChargeAdapter::getFixedChargeParam could not convert\n"
               "\tGenericData to FixedChargeAtypeData for atom type %s\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    return fcData->getData();
  }
 
  RealType FixedChargeAdapter::getCharge() {
    FixedChargeAtypeParameters fcParam = getFixedChargeParam();
    return fcParam.charge;
  }
 
  void FixedChargeAdapter::makeFixedCharge(RealType charge) {
    if (isFixedCharge()) { at_->removeProperty(FCtypeID); }
 
    FixedChargeAtypeParameters fcParam {};
    fcParam.charge = charge;
 
    at_->addProperty(std::make_shared<FixedChargeAtypeData>(FCtypeID, fcParam));
  }
}  // namespace OpenMD