MultipoleAdapter.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/MultipoleAdapter.hpp"
 
#include <cstdio>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  bool MultipoleAdapter::isMultipole() {
    return at_->hasProperty(MultipoleTypeID);
  }
 
  MultipoleAtypeParameters MultipoleAdapter::getMultipoleParam() {
    if (!isMultipole()) {
      snprintf(
          painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
          "MultipoleAdapter::getMultipoleParam was passed an atomType (%s)\n"
          "\tthat does not appear to be a Multipole atom.\n",
          at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GenericData> data = at_->getPropertyByName(MultipoleTypeID);
    if (data == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "MultipoleAdapter::getMultipoleParam could not find Multipole\n"
               "\tparameters for atomType %s.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<MultipoleAtypeData> multipoleData =
        std::dynamic_pointer_cast<MultipoleAtypeData>(data);
    if (multipoleData == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "MultipoleAdapter::getMultipoleParam could not convert\n"
               "\tGenericData to MultipoleAtypeData for atom type %s\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    return multipoleData->getData();
  }
 
  bool MultipoleAdapter::isDipole() {
    if (isMultipole()) {
      MultipoleAtypeParameters multipoleParam = getMultipoleParam();
      return multipoleParam.isDipole;
    } else
      return false;
  }
  bool MultipoleAdapter::isQuadrupole() {
    if (isMultipole()) {
      MultipoleAtypeParameters multipoleParam = getMultipoleParam();
      return multipoleParam.isQuadrupole;
    } else
      return false;
  }
 
  Vector3d MultipoleAdapter::getDipole() {
    MultipoleAtypeParameters multipoleParam = getMultipoleParam();
    return multipoleParam.dipole;
  }
 
  Mat3x3d MultipoleAdapter::getQuadrupole() {
    MultipoleAtypeParameters multipoleParam = getMultipoleParam();
    return multipoleParam.quadrupole;
  }
 
  void MultipoleAdapter::makeMultipole(Vector3d dipole, Mat3x3d quadrupole,
                                       bool isDipole, bool isQuadrupole) {
    if (isMultipole()) { at_->removeProperty(MultipoleTypeID); }
 
    MultipoleAtypeParameters multipoleParam {};
 
    multipoleParam.dipole     = dipole;
    multipoleParam.quadrupole = quadrupole;
 
    multipoleParam.isDipole     = isDipole;
    multipoleParam.isQuadrupole = isQuadrupole;
 
    at_->addProperty(
        std::make_shared<MultipoleAtypeData>(MultipoleTypeID, multipoleParam));
  }
}  // namespace OpenMD