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#include <sstream> |
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#include "types/MoleculeStamp.hpp" |
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#include "utils/Tuple.hpp" |
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#include "utils/MemoryUtils.hpp" |
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namespace oopse { |
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template<class ContainerType> |
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} |
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MoleculeStamp::~MoleculeStamp() { |
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MemoryUtils::deletePointers(atomStamps_); |
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MemoryUtils::deletePointers(bondStamps_); |
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MemoryUtils::deletePointers(bendStamps_); |
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MemoryUtils::deletePointers(torsionStamps_); |
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MemoryUtils::deletePointers(rigidBodyStamps_); |
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MemoryUtils::deletePointers(cutoffGroupStamps_); |
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MemoryUtils::deletePointers(fragmentStamps_); |
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} |
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bool MoleculeStamp::addAtomStamp( AtomStamp* atom) { |
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} |
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struct BendLessThan : public std::binary_function<IntTuple4, IntTuple4, bool> { |
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bool operator()(IntTuple3 b1, IntTuple3 b2) { |
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return b1.first < b2.first |
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|| (!(b2.first < b1.first) && b1.second < b2.second) |
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|| (!(b2.first < b1.first) && !(b2.second < b2.second) && b1.third < b2.third); |
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} |
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}; |
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void MoleculeStamp::checkBends() { |
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for(int i = 0; i < getNBends(); ++i) { |
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BendStamp* bendStamp = getBendStamp(i); |
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} |
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std::set<IntTuple3, BendLessThan> allBends; |
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std::set<IntTuple3, BendLessThan>::iterator iter; |
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std::set<IntTuple3> allBends; |
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std::set<IntTuple3>::iterator iter; |
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for(int i = 0; i < getNBends(); ++i) { |
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BendStamp* bendStamp= getBendStamp(i); |
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std::vector<int> bend = bendStamp->getMembers(); |
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} |
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struct TorsionLessThan : public std::binary_function<IntTuple4, IntTuple4, bool> { |
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bool operator()(IntTuple4 t1, IntTuple4 t2) { |
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return t1.first < t2.first |
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|| (!(t2.first < t1.first) && t1.second < t2.second) |
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|| (!(t2.first < t1.first) && !(t2.second < t2.second) && t1.third < t2.third) |
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||(!(t2.first < t1.first) && !(t2.second < t2.second) && !(t2.third < t1.third) && t1.fourth < t2.fourth); |
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} |
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}; |
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void MoleculeStamp::checkTorsions() { |
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for(int i = 0; i < getNTorsions(); ++i) { |
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TorsionStamp* torsionStamp = getTorsionStamp(i); |
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} |
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} |
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std::set<IntTuple4, TorsionLessThan> allTorsions; |
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std::set<IntTuple4, TorsionLessThan>::iterator iter; |
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std::set<IntTuple4> allTorsions; |
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std::set<IntTuple4>::iterator iter; |
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for(int i = 0; i < getNTorsions(); ++i) { |
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TorsionStamp* torsionStamp= getTorsionStamp(i); |
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std::vector<int> torsion = torsionStamp->getMembers(); |
