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37 * Implements nblib Topology helpers
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>
43 * \author Artem Zhmurov <zhmurov@gmail.com>
48 #include "gromacs/topology/exclusionblocks.h"
49 #include "nblib/topologyhelpers.h"
54 std::vector<gmx::ExclusionBlock> toGmxExclusionBlock(const std::vector<std::tuple<int, int>>& tupleList)
56 std::vector<gmx::ExclusionBlock> ret;
58 auto firstLowerThan = [](auto const& tup1, auto const& tup2) {
59 return std::get<0>(tup1) < std::get<0>(tup2);
62 // Note this is a programming error as all particles should exclude at least themselves and empty topologies are not allowed.
63 // Note also that this is also checked in the parent function with a more informative error message.
64 assert((!tupleList.empty() && "No exclusions found.\n"));
66 // initialize pair of iterators delimiting the range of exclusions for
67 // the first particle in the list
68 auto range = std::equal_range(std::begin(tupleList), std::end(tupleList), tupleList[0], firstLowerThan);
69 auto it1 = range.first;
70 auto it2 = range.second;
72 // loop over all exclusions in molecule, linear in tupleList.size()
73 while (it1 != std::end(tupleList))
75 gmx::ExclusionBlock localBlock;
76 // loop over all exclusions for current particle
77 for (; it1 != it2; ++it1)
79 localBlock.atomNumber.push_back(std::get<1>(*it1));
82 ret.push_back(localBlock);
84 // update the upper bound of the range for the next particle
85 if (it1 != end(tupleList))
87 it2 = std::upper_bound(it1, std::end(tupleList), *it1, firstLowerThan);
94 std::vector<gmx::ExclusionBlock> offsetGmxBlock(std::vector<gmx::ExclusionBlock> inBlock, int offset)
96 // shift particle numbers by offset
97 for (auto& localBlock : inBlock)
99 std::transform(std::begin(localBlock.atomNumber),
100 std::end(localBlock.atomNumber),
101 std::begin(localBlock.atomNumber),
102 [offset](auto i) { return i + offset; });