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37 * Implements nblib simulation box
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
46 #include "nblib/box.h"
47 #include "nblib/exception.h"
52 Box::Box(real l) : Box(l, l, l) {}
54 Box::Box(real x, real y, real z) : legacyMatrix_{ { 0 } }
56 if (std::isnan(x) || std::isinf(x) || std::isnan(y) || std::isinf(y) || std::isnan(z) || std::isinf(z))
58 throw InputException("Cannot have NaN or Inf box length.");
61 legacyMatrix_[dimX][dimX] = x;
62 legacyMatrix_[dimY][dimY] = y;
63 legacyMatrix_[dimZ][dimZ] = z;
66 bool operator==(const Box& rhs, const Box& lhs)
68 using real_ptr = const real*;
69 return std::equal(real_ptr(rhs.legacyMatrix()),
70 real_ptr(rhs.legacyMatrix()) + dimSize * dimSize,
71 real_ptr(lhs.legacyMatrix()));