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37 * Implements a RAII encapsulation for PbcAiuc
38 * note this is a header implementation to make inlining easier if needed
40 * \author Victor Holanda <victor.holanda@cscs.ch>
41 * \author Joe Jordan <ejjordan@kth.se>
42 * \author Prashanth Kanduri <kanduri@cscs.ch>
43 * \author Sebastian Keller <keller@cscs.ch>
44 * \author Artem Zhmurov <zhmurov@gmail.com>
49 #include "nblib/box.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/pbcutil/pbc_aiuc.h"
56 /*! \brief life-time manager for PbcAiuc
63 explicit PbcHolder(const Box& box)
65 setPbcAiuc(3, box.legacyMatrix(), &m_pbc);
68 //! \brief calculate pbc-aware r1-r2
69 inline void dxAiuc(const rvec& r1, const rvec& r2, rvec dr) const
71 ::pbcDxAiuc(m_pbc, r1, r2, dr);
78 /*! \brief dummy class used to turn off Pbc in listed forces
85 //! \brief calculate r1-r2, ignore pbc
86 inline void dxAiuc(const rvec& r1, const rvec& r2, rvec dr) const
93 #endif // NBLIB_PBC_HPP