AnalyticalModel.cpp

/*
 * Copyright (c) 2004-present, The University of Notre Dame. All rights
 * reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright notice,
 *    this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
 *
 * 3. Neither the name of the copyright holder nor the names of its
 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
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 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * 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 "hydrodynamics/AnalyticalModel.hpp"
 
#include "hydrodynamics/CompositeShape.hpp"
#include "hydrodynamics/Ellipsoid.hpp"
#include "hydrodynamics/Sphere.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
 
  HydroProp* AnalyticalModel::calcHydroProps(RealType viscosity) {
    HydroProp* hp;
    Sphere* sphere = dynamic_cast<Sphere*>(shape_);
    if (sphere != NULL) {
      hp = sphere->getHydroProp(viscosity);
      return hp;
    } else {
      Ellipsoid* ellipsoid = dynamic_cast<Ellipsoid*>(shape_);
      if (ellipsoid != NULL) {
        hp = ellipsoid->getHydroProp(viscosity);
        return hp;
      } else {
        CompositeShape* composite = dynamic_cast<CompositeShape*>(shape_);
        if (composite != NULL) {
          // props = composite->getHydroProp(viscosity);
          // return true;
          return NULL;
        } else {
          snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
                   "Could not figure out what kind of shape this is!\n");
          painCave.severity = OPENMD_ERROR;
          painCave.isFatal  = 1;
          simError();
          return NULL;
        }
      }
    }
  }
 
  void AnalyticalModel::writeElements(std::ostream& os) {
    os << "1\n";
    os << "Generated by Hydro\n";
    Vector3d pos = shape_->getOrigin();
    os << shape_->getName() << "\t" << pos[0] << "\t" << pos[1] << "\t"
       << pos[2] << std::endl;
  }
}  // namespace OpenMD