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Gromacs
2026.0-dev-20251119-5f0a571d
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Functions | |
| std::pair< std::unique_ptr < nbnxn_atomdata_t > , std::unique_ptr< PairlistSet > > | diagonalPairlist (const NbnxmKernelType kernelType, const int numAtoms) |
Sets up and return atom data for numAtoms atoms and a numAtoms^2 pair list. More... | |
Variables | |
| const auto | testKernelTypes |
| std::pair<std::unique_ptr<nbnxn_atomdata_t>, std::unique_ptr<PairlistSet> > gmx::test::anonymous_namespace{exclusions.cpp}::diagonalPairlist | ( | const NbnxmKernelType | kernelType, |
| const int | numAtoms | ||
| ) |
Sets up and return atom data for numAtoms atoms and a numAtoms^2 pair list.
All atom coordinates are zero. All atom pairs are in the list.
Note that this function returns a unique pointer, because parts of PairlistSet currently can not be copied.
| const auto gmx::test::anonymous_namespace{exclusions.cpp}::testKernelTypes |
1.8.5