CubicLattice.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 "lattice/CubicLattice.hpp"
 
#include <cstdlib>
 
namespace OpenMD {
 
  CubicLattice::CubicLattice() {
    latticeParam = 1.0;
 
    cellLen[0] = latticeParam;
    cellLen[1] = latticeParam;
    cellLen[2] = latticeParam;
  }
 
  std::vector<RealType> CubicLattice::getLatticeConstant() {
    std::vector<RealType> lc;
 
    lc.push_back(cellLen.x());
    return lc;
  }
 
  void CubicLattice::setLatticeConstant(const std::vector<RealType>& lc) {
    if (lc.empty()) {
      std::cerr
          << "CubicLattice::setLatticeConstant Error: the lattice constant "
             "vector is empty"
          << std::endl;
      exit(1);
    } else if (lc.size() > 1) {
      std::cerr << "CubicLattice::setLatticeConstant Warning: the size of "
                   "lattice constant "
                   "vector  is "
                << lc.size() << std::endl;
    }
 
    latticeParam = lc[0];
 
    cellLen[0] = latticeParam;
    cellLen[1] = latticeParam;
    cellLen[2] = latticeParam;
 
    update();
  }
 
}  // namespace OpenMD