LennardJonesAdapter.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/LennardJonesAdapter.hpp"
 
#include <cstdio>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  bool LennardJonesAdapter::isLennardJones() {
    return at_->hasProperty(LJtypeID);
  }
 
  LJAtypeParameters LennardJonesAdapter::getLJParam() {
    if (!isLennardJones()) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "LennardJonesAdapter::getLJParam was passed an atomType (%s)\n"
               "\tthat does not appear to be a Lennard-Jones atom.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GenericData> data = at_->getPropertyByName(LJtypeID);
    if (data == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "LennardJonesAdapter::getLJParam could not find Lennard-Jones\n"
               "\tparameters for atomType %s.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<LJAtypeData> ljData =
        std::dynamic_pointer_cast<LJAtypeData>(data);
    if (ljData == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "LennardJonesAdapter::getLJParam could not convert\n"
               "\tGenericData to LJAtypeData for atom type %s\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    return ljData->getData();
  }
 
  RealType LennardJonesAdapter::getSigma() {
    LJAtypeParameters ljParam = getLJParam();
    return ljParam.sigma;
  }
 
  RealType LennardJonesAdapter::getEpsilon() {
    LJAtypeParameters ljParam = getLJParam();
    return ljParam.epsilon;
  }
 
  bool LennardJonesAdapter::isSoft() {
    LJAtypeParameters ljParam = getLJParam();
    return ljParam.isSoft;
  }
 
  bool LennardJonesAdapter::has14parameters() {
    LJAtypeParameters ljParam = getLJParam();
    return ljParam.has14parameters;
  }
 
  RealType LennardJonesAdapter::getSigma14() {
    LJAtypeParameters ljParam = getLJParam();
    return ljParam.sigma14;
  }
  
  RealType LennardJonesAdapter::getEpsilon14() {
    LJAtypeParameters ljParam = getLJParam();
    return ljParam.epsilon14;
  }
 
  void LennardJonesAdapter::makeLennardJones(RealType sigma, RealType epsilon,
                                             bool isSoft) {
    if (isLennardJones()) { at_->removeProperty(LJtypeID); }
 
    LJAtypeParameters ljParam {};
    ljParam.epsilon = epsilon;
    ljParam.sigma   = sigma;
    ljParam.isSoft  = isSoft;
    ljParam.has14parameters = false;
 
    at_->addProperty(std::make_shared<LJAtypeData>(LJtypeID, ljParam));
  }
  void LennardJonesAdapter::makeLennardJones(RealType sigma, RealType epsilon,
                                             RealType sigma14, RealType epsilon14,
                                             bool isSoft) {
    if (isLennardJones()) { at_->removeProperty(LJtypeID); }
 
    LJAtypeParameters ljParam {};
    ljParam.epsilon = epsilon;
    ljParam.sigma   = sigma;
    ljParam.epsilon14 = epsilon14;
    ljParam.sigma14   = sigma14;
    ljParam.isSoft  = isSoft;
    ljParam.has14parameters = true;
 
    at_->addProperty(std::make_shared<LJAtypeData>(LJtypeID, ljParam));
  }
 
  
}  // namespace OpenMD