SystemDecomposition.hpp

/*
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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).
 */
 
#ifndef PARALLEL_SYSTEMDECOMPOSITION_HPP
#define PARALLEL_SYSTEMDECOMPOSITION_HPP
 
using namespace std;
namespace OpenMD {
 
  /**
   * @class SystemDecomposition
   *
   * SystemDecomposition is an interface for passing out and
   * collecting information from many processors for use during
   * integration and computation of physical properties.  This is
   * distinct from the data that is passed out and maintained by a
   * ForceDecomposition during the force loop.
   *
   *  distributeObjects          (parallel communication - one time only)
   */
  class SystemDecomposition {
  public:
    SystemDecomposition(SimInfo* info) : info_(info) {}
    virtual ~SystemDecomposition() {}
 
    virtual void distributeObjects()             = 0;
    virtual Molecule* getMoleculeByGlobalIndex() = 0;
  };
}  // namespace OpenMD
 
#endif