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valgrindOUT.txt
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==1544753== Memcheck, a memory error detector
==1544753== Copyright (C) 2002-2022, and GNU GPL'd, by Julian Seward et al.
==1544753== Using Valgrind-3.22.0 and LibVEX; rerun with -h for copyright info
==1544753== Command: ./predictStructureQvary /home/josh/Documents/carbonara/newFitData/test_simple/Saxs.dat /home/josh/Documents/carbonara/newFitData/test_simple/ frompdb False /home/josh/Documents/carbonara/newFitData/test_simple/varyingSectionSecondary1.dat 1 none none 0.01 0.25 2 /home/josh/Documents/carbonara/newFitData/test_simple/fitdata/mol{1} /home/josh/Documents/carbonara/newFitData/test_simple/fitdata/scatter{1}.dat /home/josh/Documents/carbonara/newFitData/test_simple/mixtureFile.dat /home/josh/Documents/carbonara/newFitData/test_simple/redundant /home/josh/Documents/carbonara/newFitData/test_simple/fitdata/fitLog{1}.dat null False
==1544753== Parent PID: 1544750
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C622: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x453E4E: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C624: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x453E4E: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x45410E: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C622: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45413D: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C624: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45413D: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C622: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x454030: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C622: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x454003: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C624: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x454003: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x40C624: point::normalise() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x454030: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x455657: hydrationShellMinimal::tubeParamList() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4583A8: hydrationShellMinimal::generateHydrationLayer() (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704B2: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x453D28: hydrationShellMinimal::getPointAndMidlengthStraight(int&, int&, int&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x455C18: hydrationShellMinimal::solventMoleculeDistances(std::vector<double, std::allocator<double> >&, std::vector<double, std::allocator<double> >&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4690FE: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x455F8F: hydrationShellMinimal::solventMoleculeDistances(std::vector<double, std::allocator<double> >&, std::vector<double, std::allocator<double> >&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4690FE: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B08: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B3D: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B2C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B1F: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B2C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B08: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B3D: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B1F: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AD6: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B08: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B1F: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B2C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B3D: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AD6: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AEA: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B08: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B2C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B3D: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B1F: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B66: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B6C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AE0: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AE0: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AEA: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B66: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B6C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AD6: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B66: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B6C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AE0: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AEA: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AD6: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AE0: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B6C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469164: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4691DC: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x469205: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4691EC: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x46924B: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x46926D: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B3D: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B2C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B08: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B1F: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B3D: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B2C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B08: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B1F: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B3D: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B2C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AE0: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B08: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B1F: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AD6: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AD6: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B6C: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467B66: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AEA: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x467AD6: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x467B9A: void std::__introsort_loop<__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter>(__gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, long, __gnu_cxx::__ops::_Iter_less_iter) [clone .isra.0] (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x469371: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x469436: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x469455: moleculeFitAndState::calcuateHydrationDistances(hydrationShellMinimal&, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4704C5: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x472327: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4513D7: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x45141D: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x45142B: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x44D2C1: experimentalData::binDataCheck(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45145E: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x44D34E: experimentalData::binDataCheck(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45145E: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x44D368: experimentalData::binDataCheck(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45145E: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x44D370: experimentalData::binDataCheck(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45145E: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x44D3C4: experimentalData::binDataCheck(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45145E: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x44D3B8: experimentalData::binDataCheck(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45145E: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x44D41D: experimentalData::binDataCheck(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x45145E: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x45154B: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x451F10: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x451853: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x45187B: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x451889: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4518E3: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4518D0: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B3275B: __sin_fma (s_sin.c:212)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B32797: __sin_fma (s_sin.c:218)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B327B1: UnknownInlinedFun (s_sin.c:128)
==1544753== by 0x4B327B1: __sin_fma (s_sin.c:221)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4516B5: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B327FF: UnknownInlinedFun (s_sin.c:142)
==1544753== by 0x4B327FF: __sin_fma (s_sin.c:221)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B3284F: UnknownInlinedFun (s_sin.c:143)
==1544753== by 0x4B3284F: __sin_fma (s_sin.c:221)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32854: UnknownInlinedFun (s_sin.c:143)
==1544753== by 0x4B32854: __sin_fma (s_sin.c:221)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B3285F: UnknownInlinedFun (s_sin.c:143)
==1544753== by 0x4B3285F: __sin_fma (s_sin.c:221)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x451609: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x451790: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B328A5: __sin_fma (s_sin.c:225)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753==
==1544753== More than 100 errors detected. Subsequent errors
==1544753== will still be recorded, but in less detail than before.
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32AC7: UnknownInlinedFun (s_sin.c:114)
==1544753== by 0x4B32AC7: __sin_fma (s_sin.c:229)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32AD7: UnknownInlinedFun (s_sin.c:115)
==1544753== by 0x4B32AD7: __sin_fma (s_sin.c:229)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32ADC: UnknownInlinedFun (s_sin.c:115)
==1544753== by 0x4B32ADC: __sin_fma (s_sin.c:229)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32AEF: UnknownInlinedFun (s_sin.c:115)
==1544753== by 0x4B32AEF: __sin_fma (s_sin.c:229)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B328B0: __sin_fma (s_sin.c:233)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== Uninitialised value was created by a stack allocation
==1544753== at 0x456F23: hydrationShellMinimal::makeInitialSegData(point&, point&, point&, double&, int, int&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B32933: UnknownInlinedFun (s_sin.c:182)
==1544753== by 0x4B32933: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B32945: UnknownInlinedFun (s_sin.c:128)
==1544753== by 0x4B32945: UnknownInlinedFun (s_sin.c:187)
==1544753== by 0x4B32945: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B3295B: UnknownInlinedFun (s_sin.c:133)
==1544753== by 0x4B3295B: UnknownInlinedFun (s_sin.c:187)
==1544753== by 0x4B3295B: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32996: UnknownInlinedFun (s_sin.c:143)
==1544753== by 0x4B32996: UnknownInlinedFun (s_sin.c:187)
==1544753== by 0x4B32996: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B329D9: UnknownInlinedFun (s_sin.c:142)
==1544753== by 0x4B329D9: UnknownInlinedFun (s_sin.c:187)
==1544753== by 0x4B329D9: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B329E9: UnknownInlinedFun (s_sin.c:143)
==1544753== by 0x4B329E9: UnknownInlinedFun (s_sin.c:187)
==1544753== by 0x4B329E9: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B329F4: UnknownInlinedFun (s_sin.c:143)
==1544753== by 0x4B329F4: UnknownInlinedFun (s_sin.c:187)
==1544753== by 0x4B329F4: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Conditional jump or move depends on uninitialised value(s)
==1544753== at 0x4B32A0D: UnknownInlinedFun (s_sin.c:189)
==1544753== by 0x4B32A0D: __sin_fma (s_sin.c:243)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32C47: UnknownInlinedFun (s_sin.c:114)
==1544753== by 0x4B32C47: UnknownInlinedFun (s_sin.c:184)
==1544753== by 0x4B32C47: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32C57: UnknownInlinedFun (s_sin.c:115)
==1544753== by 0x4B32C57: UnknownInlinedFun (s_sin.c:184)
==1544753== by 0x4B32C57: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x40C17A: main (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753==
==1544753== Use of uninitialised value of size 8
==1544753== at 0x4B32C5C: UnknownInlinedFun (s_sin.c:115)
==1544753== by 0x4B32C5C: UnknownInlinedFun (s_sin.c:184)
==1544753== by 0x4B32C5C: __sin_fma (s_sin.c:236)
==1544753== by 0x451668: experimentalData::setPhases(double&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)
==1544753== by 0x4725AB: moleculeFitAndState::getOverallFit(experimentalData&, std::vector<std::vector<double, std::allocator<double> >, std::allocator<std::vector<double, std::allocator<double> > > >&, std::vector<double, std::allocator<double> >&, double&, double&) (in /home/josh/Documents/carbonara/predictStructureQvary)