GayBerneAdapter.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/GayBerneAdapter.hpp"
 
#include <cstdio>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  bool GayBerneAdapter::isGayBerne() { return at_->hasProperty(GBtypeID); }
 
  GBAtypeParameters GayBerneAdapter::getGayBerneParam() {
    if (!isGayBerne()) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "GayBerneAdapter::getGayBerneParam was passed an atomType (%s)\n"
               "\tthat does not appear to be a Gay-Berne atom.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GenericData> data = at_->getPropertyByName(GBtypeID);
    if (data == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "GayBerneAdapter::getGayBerneParam could not find Gay-Berne\n"
               "\tparameters for atomType %s.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GBAtypeData> gbData =
        std::dynamic_pointer_cast<GBAtypeData>(data);
    if (gbData == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "GayBerneAdapter::getGayBerneParam could not convert\n"
               "\tGenericData to GBAtypeData for atom type %s\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    return gbData->getData();
  }
 
  RealType GayBerneAdapter::getD() {
    GBAtypeParameters gbParam = getGayBerneParam();
    return gbParam.GB_d;
  }
 
  RealType GayBerneAdapter::getL() {
    GBAtypeParameters gbParam = getGayBerneParam();
    return gbParam.GB_l;
  }
 
  RealType GayBerneAdapter::getEpsX() {
    GBAtypeParameters gbParam = getGayBerneParam();
    return gbParam.GB_eps_X;
  }
 
  RealType GayBerneAdapter::getEpsS() {
    GBAtypeParameters gbParam = getGayBerneParam();
    return gbParam.GB_eps_S;
  }
 
  RealType GayBerneAdapter::getEpsE() {
    GBAtypeParameters gbParam = getGayBerneParam();
    return gbParam.GB_eps_E;
  }
 
  RealType GayBerneAdapter::getDw() {
    GBAtypeParameters gbParam = getGayBerneParam();
    return gbParam.GB_dw;
  }
 
  void GayBerneAdapter::makeGayBerne(RealType d, RealType l, RealType eps_X,
                                     RealType eps_S, RealType eps_E,
                                     RealType dw) {
    if (isGayBerne()) { at_->removeProperty(GBtypeID); }
 
    GBAtypeParameters gbParam {};
    gbParam.GB_d     = d;
    gbParam.GB_l     = l;
    gbParam.GB_eps_X = eps_X;
    gbParam.GB_eps_S = eps_S;
    gbParam.GB_eps_E = eps_E;
    gbParam.GB_dw    = dw;
 
    at_->addProperty(std::make_shared<GBAtypeData>(GBtypeID, gbParam));
  }
}  // namespace OpenMD