Kokkos/simple md datastructures wip #112
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added 10 commits
July 23, 2025 15:55
Thinkpiet
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Jul 25, 2025
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INFO SimpleMDBench: SUCCESS Checksum is correct :-)
🚀 👍
| _moleculeIndex--; | ||
| return tmp; | ||
| } | ||
| bool operator!=(const Iterator& other) const { |
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There is a if(_moleculeService != other._moleculeService) return true; missing here!
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| private: | ||
| std::list<Molecule*> _molecules; | ||
| unsigned int _index; |
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Is there a reason why the simplemd::services::MoleculeService* _moleculeService; is stored in the Iterator but not in the LinkedCell? Having it here (passed in via constructor) would have the advantage that you could do
for(Molecule& m : cell)
instead of
for (auto it = cell.begin(_moleculeService); it != cell.end(); it++) {
Molecule* m = (*it);
....
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Obsolete 👉 delete this branch! |
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Partially addresses #109