PolarizableAdapter.cpp

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 * 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/PolarizableAdapter.hpp"
 
#include <cstdio>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  bool PolarizableAdapter::isPolarizable() {
    return at_->hasProperty(PolTypeID);
  }
 
  PolarizableAtypeParameters PolarizableAdapter::getPolarizableParam() {
    if (!isPolarizable()) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "PolarizableAdapter::getPolarizableParam was passed an atomType "
               "(%s)\n"
               "\tthat does not appear to be a polarizable atom.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GenericData> data = at_->getPropertyByName(PolTypeID);
    if (data == nullptr) {
      snprintf(
          painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
          "PolarizableAdapter::getPolarizableParam could not find polarizable\n"
          "\tparameters for atomType %s.\n",
          at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<PolarizableAtypeData> polData =
        std::dynamic_pointer_cast<PolarizableAtypeData>(data);
    if (polData == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "PolarizableAdapter::getPolarizableParam could not convert\n"
               "\tGenericData to PolarizableAtypeData for atom type %s\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    return polData->getData();
  }
 
  RealType PolarizableAdapter::getPolarizability() {
    PolarizableAtypeParameters polParam = getPolarizableParam();
    return polParam.polarizability;
  }
 
  void PolarizableAdapter::makePolarizable(RealType polarizability) {
    if (isPolarizable()) { at_->removeProperty(PolTypeID); }
 
    PolarizableAtypeParameters polParam {};
    polParam.polarizability = polarizability;
 
    at_->addProperty(
        std::make_shared<PolarizableAtypeData>(PolTypeID, polParam));
  }
}  // namespace OpenMD