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36 #ifndef GMX_TOPOLOGY_EXCLUSIONBLOCKS_H
37 #define GMX_TOPOLOGY_EXCLUSIONBLOCKS_H
41 #include "gromacs/utility/arrayref.h"
48 /*! \libinternal \brief
49 * Describes exclusions for a single atom.
53 //! Atom numbers for exclusion.
54 std::vector<int> atomNumber;
55 //! Number of atoms in the exclusion.
56 int nra() const { return atomNumber.size(); }
59 /*! \brief Merge the contents of \c b2 into \c excl.
61 * Requires that \c b2 and \c excl describe the same number of
62 * particles, if \c b2 describes a non-zero number.
64 void mergeExclusions(t_blocka* excl, gmx::ArrayRef<ExclusionBlock> b2);
67 * Convert the exclusions.
69 * Convert t_blocka exclusions in \p b into ExclusionBlock form and
70 * include them in \p b2.
72 * \param[in] b Exclusions in t_blocka form.
73 * \param[inout] b2 ExclusionBlocks to populate with t_blocka exclusions.
75 void blockaToExclusionBlocks(const t_blocka* b, gmx::ArrayRef<ExclusionBlock> b2);
77 //! Convert the exclusions expressed in \c b into t_blocka form
78 void exclusionBlocksToBlocka(gmx::ArrayRef<const ExclusionBlock> b2, t_blocka* b);