CompositeShape.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 "hydrodynamics/CompositeShape.hpp"
 
#include "hydrodynamics/HydrodynamicsModel.hpp"
#include "utils/MemoryUtils.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
 
  CompositeShape::CompositeShape() { origin_ = V3Zero; }
 
  CompositeShape::~CompositeShape() { Utils::deletePointers(shapes_); }
 
  bool CompositeShape::isInterior(Vector3d pos) {
    bool result = false;
    std::vector<Shape*>::iterator iter;
    for (iter = shapes_.begin(); iter != shapes_.end(); ++iter) {
      if ((*iter)->isInterior(pos)) {
        result = true;
        break;
      }
    }
 
    return result;
  }
 
  template<class Cont, class Predict>
  void swap_if(Cont& b1, Cont& b2, Predict predict) {
    unsigned int size = b1.size();
    assert(size == b2.size());
    for (unsigned int i = 0; i < size; ++i) {
      if (predict(b1[i], b2[i])) std::swap(b1[i], b2[i]);
    }
  }
 
  std::pair<Vector3d, Vector3d> CompositeShape::getBoundingBox() {
    std::vector<Shape*>::iterator iter     = shapes_.begin();
    std::pair<Vector3d, Vector3d> boundary = (*iter)->getBoundingBox();
    for (++iter; iter != shapes_.end(); ++iter) {
      std::pair<Vector3d, Vector3d> currBoundary = (*iter)->getBoundingBox();
      swap_if(boundary.first, currBoundary.first, std::greater<RealType>());
      swap_if(boundary.second, currBoundary.second, std::less<RealType>());
    }
 
    return boundary;
  }
 
  HydroProp* CompositeShape::getHydroProp(RealType viscosity) {
    HydroProp* props = new HydroProp();
    props->setCenterOfResistance(V3Zero);
    snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
             "CompositeShape was asked to return an analytic HydroProps.\n");
    painCave.severity = OPENMD_ERROR;
    painCave.isFatal  = 1;
    simError();
    return props;
  }
}  // namespace OpenMD