src/gromacs/topology/exclusionblocks.h

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  35
  36 #ifndef GMX_TOPOLOGY_EXCLUSIONBLOCKS_H
  37 #define GMX_TOPOLOGY_EXCLUSIONBLOCKS_H
  38
  39 #include <vector>
  40
  41 #include "gromacs/utility/arrayref.h"
  42
  43 struct t_blocka;
  44
  45 namespace gmx
  46 {
  47 template<typename>
  48 class ListOfLists;
  49
  50 /*! \libinternal \brief
  51  * Describes exclusions for a single atom.
  52  */
  53 struct ExclusionBlock
  54 {
  55     //! Atom numbers for exclusion.
  56     std::vector<int> atomNumber;
  57     //! Number of atoms in the exclusion.
  58     int nra() const { return atomNumber.size(); }
  59 };
  60
  61 /*! \brief Merge the contents of \c b2 into \c excl.
  62  *
  63  * Requires that \c b2 and \c excl describe the same number of
  64  * particles, if \c b2 describes a non-zero number.
  65  */
  66 void mergeExclusions(ListOfLists<int>* excl, gmx::ArrayRef<ExclusionBlock> b2);
  67
  68 /*! \brief
  69  * Convert the exclusions.
  70  *
  71  * Convert t_blocka exclusions in \p b into ExclusionBlock form and
  72  * include them in \p b2.
  73  *
  74  * \param[in] b Exclusions in t_blocka form.
  75  * \param[inout] b2 ExclusionBlocks to populate with t_blocka exclusions.
  76  */
  77 void blockaToExclusionBlocks(const t_blocka* b, gmx::ArrayRef<ExclusionBlock> b2);
  78
  79 //! Convert the exclusions expressed in \c b into t_blocka form
  80 void exclusionBlocksToBlocka(gmx::ArrayRef<const ExclusionBlock> b2, t_blocka* b);
  81
  82 } // namespace gmx
  83
  84 #endif