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#include "primitives/Molecule.hpp" |
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#include "utils/MemoryUtils.hpp" |
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+ |
#include "utils/simError.h" |
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namespace oopse { |
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Molecule::Molecule(int stampId, int globalIndex, const std::string& molName) |
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//element that is contained in [allAtoms.begin(), allAtoms.end()) and not contained in |
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//[rigidAtoms.begin(), rigidAtoms.end()). |
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std::set_difference(allAtoms.begin(), allAtoms.end(), rigidAtoms.begin(), rigidAtoms.end(), |
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< |
std::back_inserter(integrableObjects_.end())); |
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> |
std::back_inserter(integrableObjects_)); |
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if (integrableObjects_.size() != allAtoms.size() - rigidAtoms.size()) { |
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//Some atoms in rigidAtoms are not in allAtoms, something must be wrong |