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_ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=835 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=838 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=848 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=849 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=858 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=863 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=864 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=866 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=871 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=876 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=881 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEE11get_istreamEv /src/openbabel/src/zipstreamimpl.h linenumber=883 _ZN11zlib_stream21basic_unzip_streambufIcNSt3__111char_traitsIcEEED2Ev /src/openbabel/src/zipstreamimpl.h linenumber=757 inflateEnd linenumber=343 __clang_call_terminate linenumber=343 __cxa_begin_catch linenumber=-1 _ZN9OpenBabel20FilteringInputStreamINS_19LineEndingExtractorEEC1ERNSt3__113basic_istreamIcNS3_11char_traitsIcEEEE /src/openbabel/include/openbabel/lineend.h linenumber=364 _ZN9OpenBabel23FilteringInputStreambufINS_19LineEndingExtractorEEC2EPNSt3__113basic_istreamIcNS3_11char_traitsIcEEEE /src/openbabel/include/openbabel/lineend.h linenumber=204 _ZN9OpenBabel12OBConversion12SetOutStreamEPNSt3__113basic_ostreamIcNS1_11char_traitsIcEEEEb /src/openbabel/src/obconversion.cpp linenumber=240 _ZN9OpenBabel12OBConversion8IsOptionEPKcNS0_11Option_typeE /src/openbabel/src/obconversion.cpp linenumber=394 _ZN11zlib_stream17basic_zip_ostreamIcNSt3__111char_traitsIcEEEC1ERNS1_13basic_ostreamIcS3_EEbiNS_9EStrategyEiim /src/openbabel/src/zipstreamimpl.h linenumber=396 _ZN11zlib_stream19basic_zip_streambufIcNSt3__111char_traitsIcEEEC2ERNS1_13basic_ostreamIcS3_EEiNS_9EStrategyEiim /src/openbabel/src/zipstreamimpl.h linenumber=627 deflateInit2_ linenumber=74 _ZN11zlib_stream17basic_zip_ostreamIcNSt3__111char_traitsIcEEE10add_headerEv /src/openbabel/src/zipstreamimpl.h linenumber=634 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/src/openbabel/include/openbabel/format.h linenumber=47 __cxa_guard_acquire linenumber=47 __cxa_atexit linenumber=47 __cxa_guard_release linenumber=47 _ZN9OpenBabel8OBPlugin12BaseFindTypeERNSt3__13mapIPKcPS0_NS_11CharPtrLessENS1_9allocatorINS1_4pairIKS4_S5_EEEEEES4_ /src/openbabel/src/plugin.cpp linenumber=47 _ZN9OpenBabel8OBPlugin14LoadAllPluginsEv /src/openbabel/src/plugin.cpp linenumber=101 _ZN9OpenBabel8OBPlugin9GetPluginEPKcS2_ /src/openbabel/src/plugin.cpp linenumber=86 _ZN9OpenBabel8OBPlugin10GetTypeMapEPKc /src/openbabel/src/plugin.cpp linenumber=116 _ZN9OpenBabel8OBPlugin14LoadAllPluginsEv /src/openbabel/src/plugin.cpp linenumber=35 __cxa_guard_acquire linenumber=88 __cxa_atexit linenumber=88 __cxa_guard_release linenumber=88 __cxa_guard_abort linenumber=88 _ZN9OpenBabel8OBPlugin9PluginMapEv /src/openbabel/include/openbabel/plugin.h linenumber=38 __cxa_guard_acquire linenumber=135 __cxa_atexit linenumber=135 __cxa_guard_release linenumber=135 _ZN9OpenBabel8OBPlugin9PluginMapEv /src/openbabel/include/openbabel/plugin.h linenumber=39 _ZN9OpenBabel8OBPlugin9PluginMapEv /src/openbabel/include/openbabel/plugin.h linenumber=41 _ZN9OpenBabel8OBPlugin12BaseFindTypeERNSt3__13mapIPKcPS0_NS_11CharPtrLessENS1_9allocatorINS1_4pairIKS4_S5_EEEEEES4_ /src/openbabel/src/plugin.cpp linenumber=116 _ZN9OpenBabel8OBPlugin14LoadAllPluginsEv /src/openbabel/src/plugin.cpp linenumber=120 _ZN9OpenBabel8OBPlugin9PluginMapEv /src/openbabel/include/openbabel/plugin.h linenumber=125 _ZN9OpenBabel8OBPlugin12BaseFindTypeERNSt3__13mapIPKcPS0_NS_11CharPtrLessENS1_9allocatorINS1_4pairIKS4_S5_EEEEEES4_ /src/openbabel/src/plugin.cpp linenumber=127 _ZN9OpenBabel12OBConversion10ReadStringEPNS_6OBBaseENSt3__112basic_stringIcNS3_11char_traitsIcEENS3_9allocatorIcEEEE /src/openbabel/src/obconversion.cpp linenumber=38 _ZN9OpenBabel12OBConversion11SetInStreamEPNSt3__113basic_istreamIcNS1_11char_traitsIcEEEEb /src/openbabel/src/obconversion.cpp linenumber=1083 _ZN9OpenBabel12OBConversion4ReadEPNS_6OBBaseEPNSt3__113basic_istreamIcNS3_11char_traitsIcEEEE /src/openbabel/src/obconversion.cpp linenumber=1084 _ZN11zlib_stream6isGZipERNSt3__113basic_istreamIcNS0_11char_traitsIcEEEE /src/openbabel/src/zipstream.h linenumber=842 _ZN9OpenBabel12OBConversion11SetInStreamEPNSt3__113basic_istreamIcNS1_11char_traitsIcEEEEb /src/openbabel/src/obconversion.cpp linenumber=847 _ZN9OpenBabel8OBLocale9SetLocaleEv /src/openbabel/src/locale.cpp linenumber=860 setlocale linenumber=103 strdup linenumber=103 setlocale linenumber=108 _ZN9OpenBabel12OBConversion14SetStartAndEndEv /src/openbabel/src/obconversion.cpp linenumber=870 _ZN9OpenBabel12OBConversion8IsOptionEPKcNS0_11Option_typeE /src/openbabel/src/obconversion.cpp linenumber=624 atoi linenumber=627 _ZN9OpenBabel12OBConversion8IsOptionEPKcNS0_11Option_typeE /src/openbabel/src/obconversion.cpp linenumber=643 atoi linenumber=646 _ZN9OpenBabel8OBLocale13RestoreLocaleEv /src/openbabel/src/locale.cpp linenumber=884 setlocale linenumber=123 __dynamic_cast linenumber=890 _ZN9OpenBabel5OBMol8FindSSSREv /src/openbabel/src/ring.cpp linenumber=43 _ZN9OpenBabel5OBMol16HasSSSRPerceivedEv /src/openbabel/include/openbabel/mol.h linenumber=93 _ZN9OpenBabel5OBMol7HasFlagEi /src/openbabel/include/openbabel/mol.h linenumber=586 _ZN9OpenBabel5OBMol16SetSSSRPerceivedEb /src/openbabel/include/openbabel/mol.h linenumber=95 _ZN9OpenBabel5OBMol7SetFlagEi /src/openbabel/include/openbabel/mol.h linenumber=388 _ZN9OpenBabel5OBMol9UnsetFlagEi /src/openbabel/include/openbabel/mol.h linenumber=388 _ZN9OpenBabel16OBMessageHandler10ThrowErrorERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEES9_NS_14obMessageLevelENS_14errorQualifierE /src/openbabel/src/oberror.cpp linenumber=96 _ZN9OpenBabel6OBBase7HasDataEPKc /src/openbabel/src/base.cpp linenumber=102 _ZN9OpenBabel6OBBase7HasDataERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEE /src/openbabel/src/base.cpp linenumber=109 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_ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=1573 _ZN9OpenBabel6OBAtom9GetVectorEv /src/openbabel/src/atom.cpp linenumber=1574 _ZN9OpenBabel7vector3C2ERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=1574 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=1575 _ZN9OpenBabel5IsNanERKd /src/openbabel/src/obutil.cpp linenumber=1575 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=1575 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=1575 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=1579 _ZN9OpenBabel16OBMessageHandler10ThrowErrorERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEES9_NS_14obMessageLevelENS_14errorQualifierE /src/openbabel/src/oberror.cpp linenumber=1581 _ZN9OpenBabel5OBMolD2Ev /src/openbabel/src/mol.cpp linenumber=1584 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linenumber=417 __cxa_atexit linenumber=417 __cxa_guard_release linenumber=417 _ZN9OpenBabel8OBPlugin12BaseFindTypeERNSt3__13mapIPKcPS0_NS_11CharPtrLessENS1_9allocatorINS1_4pairIKS4_S5_EEEEEES4_ /src/openbabel/src/plugin.cpp linenumber=417 _ZN9OpenBabel12OBForceField5SetupERNS_5OBMolE /src/openbabel/src/forcefield.cpp linenumber=77 _ZN9OpenBabel12OBForceField13IsSetupNeededERNS_5OBMolE /src/openbabel/src/forcefield.cpp linenumber=866 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=985 _ZNK9OpenBabel5OBMol8NumBondsEv /src/openbabel/include/openbabel/mol.h linenumber=988 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=991 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=991 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=991 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=994 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=996 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=996 _ZNK9OpenBabel6OBAtom17GetExplicitDegreeEv /src/openbabel/include/openbabel/atom.h linenumber=998 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=998 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=998 _ZN9OpenBabel4impl11MolGetBondsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=1001 _ZNK9OpenBabel7OBRangeIPNS_6OBBondENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=1001 _ZNK9OpenBabel7OBRangeIPNS_6OBBondENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=1001 _ZNK9OpenBabel6OBBond12GetBondOrderEv /src/openbabel/include/openbabel/bond.h linenumber=1002 _ZNK9OpenBabel6OBBond6GetIdxEv /src/openbabel/include/openbabel/bond.h linenumber=1002 _ZNK9OpenBabel5OBMol7GetBondEi /src/openbabel/src/mol.cpp linenumber=1002 _ZN9OpenBabel6OBBond12GetBeginAtomEv /src/openbabel/include/openbabel/bond.h linenumber=1004 _ZNK9OpenBabel6OBBond6GetIdxEv /src/openbabel/include/openbabel/bond.h linenumber=1005 _ZNK9OpenBabel5OBMol7GetBondEi /src/openbabel/src/mol.cpp linenumber=1005 _ZN9OpenBabel6OBBond12GetBeginAtomEv /src/openbabel/include/openbabel/bond.h linenumber=1005 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=1005 _ZN9OpenBabel6OBBond10GetEndAtomEv /src/openbabel/include/openbabel/bond.h linenumber=1006 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=1006 _ZNK9OpenBabel6OBBond6GetIdxEv /src/openbabel/include/openbabel/bond.h linenumber=1007 _ZNK9OpenBabel5OBMol7GetBondEi /src/openbabel/src/mol.cpp linenumber=1007 _ZN9OpenBabel6OBBond10GetEndAtomEv /src/openbabel/include/openbabel/bond.h linenumber=1007 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=1007 _ZN9OpenBabel5OBMolaSERKS0_ /src/openbabel/src/mol.cpp linenumber=867 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=868 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=876 _ZNK9OpenBabel15OBFFConstraints4SizeEv /src/openbabel/src/forcefield.cpp linenumber=876 _ZN9OpenBabel15OBFFConstraints5SetupERNS_5OBMolE /src/openbabel/src/forcefield.cpp linenumber=877 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=473 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=474 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=475 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=476 _ZN9OpenBabel5OBMol16SetSSSRPerceivedEb /src/openbabel/include/openbabel/mol.h linenumber=879 _ZN9OpenBabel6OBBase10DeleteDataEj /src/openbabel/src/base.cpp linenumber=880 _ZN9OpenBabel12OBForceField10PrintTypesEv /src/openbabel/src/forcefield.cpp linenumber=897 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=789 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=790 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=792 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=792 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=792 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=793 _ZN9OpenBabel6OBAtom7GetTypeEv /src/openbabel/src/atom.cpp linenumber=793 _ZN9OpenBabel5OBMol21HasAtomTypesPerceivedEv /src/openbabel/include/openbabel/mol.h linenumber=472 _ZN9OpenBabel5OBMol7HasFlagEi /src/openbabel/include/openbabel/mol.h linenumber=592 _ZTWN9OpenBabel9atomtyperE linenumber=473 _ZN9OpenBabel6OBAtom9GetParentEv /src/openbabel/include/openbabel/atom.h linenumber=473 _ZN9OpenBabel11OBAtomTyper11AssignTypesERNS_5OBMolE /src/openbabel/src/typer.cpp linenumber=473 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=138 _ZN9OpenBabel5OBMol21SetAtomTypesPerceivedEb /src/openbabel/include/openbabel/mol.h linenumber=143 _ZN9OpenBabel5OBMol7SetFlagEi /src/openbabel/include/openbabel/mol.h linenumber=394 _ZN9OpenBabel5OBMol9UnsetFlagEi /src/openbabel/include/openbabel/mol.h linenumber=394 _ZNK9OpenBabel15OBSmartsPattern5MatchERNS_5OBMolERNSt3__16vectorINS4_IiNS3_9allocatorIiEEEENS5_IS7_EEEENS0_9MatchTypeE /src/openbabel/src/parsmart.cpp linenumber=150 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=153 _ZN9OpenBabel6OBAtom7SetTypeERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEE /src/openbabel/src/atom.cpp linenumber=153 strncpy linenumber=435 _ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=160 _ZN9OpenBabel6OBAtom7GetTypeEv /src/openbabel/src/atom.cpp linenumber=162 _ZN9OpenBabel11OBTypeTable11GetFromTypeEv /src/openbabel/src/data.cpp linenumber=478 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=398 _ZN9OpenBabel11OBTypeTable9GetToTypeEv /src/openbabel/src/data.cpp linenumber=479 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=409 _ZN9OpenBabel11OBTypeTable11SetFromTypeEPKc /src/openbabel/src/data.cpp linenumber=481 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=288 _ZN9OpenBabel16OBMessageHandler10ThrowErrorERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEES9_NS_14obMessageLevelENS_14errorQualifierE /src/openbabel/src/oberror.cpp linenumber=300 _ZN9OpenBabel11OBTypeTable9SetToTypeEPKc /src/openbabel/src/data.cpp linenumber=482 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=308 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=483 snprintf linenumber=483 _ZN9OpenBabel11OBTypeTable9TranslateEPcPKc /src/openbabel/src/data.cpp linenumber=484 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=333 _ZN9OpenBabel11OBTypeTable9TranslateERNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEERKS7_ /src/openbabel/src/data.cpp linenumber=338 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=348 _ZN9OpenBabel16OBMessageHandler10ThrowErrorERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEES9_NS_14obMessageLevelENS_14errorQualifierE /src/openbabel/src/oberror.cpp linenumber=366 strncpy linenumber=339 _ZN9OpenBabel11OBTypeTable11SetFromTypeEPKc /src/openbabel/src/data.cpp linenumber=486 _ZN9OpenBabel11OBTypeTable9SetToTypeEPKc /src/openbabel/src/data.cpp linenumber=487 strncasecmp linenumber=162 _ZN9OpenBabel6OBAtom12BeginNbrAtomERNSt3__111__wrap_iterIPPNS_6OBBondEEE /src/openbabel/src/atom.cpp linenumber=166 _ZN9OpenBabel6OBAtom7GetTypeEv /src/openbabel/src/atom.cpp linenumber=167 strncasecmp linenumber=167 _ZN9OpenBabel6OBAtom7GetTypeEv /src/openbabel/src/atom.cpp linenumber=168 strncasecmp linenumber=168 _ZN9OpenBabel6OBAtom7GetTypeEv /src/openbabel/src/atom.cpp linenumber=169 strncasecmp linenumber=169 _ZN9OpenBabel6OBAtom11NextNbrAtomERNSt3__111__wrap_iterIPPNS_6OBBondEEE /src/openbabel/src/atom.cpp linenumber=166 _ZN9OpenBabel6OBAtom7SetTypeEPKc /src/openbabel/src/atom.cpp linenumber=173 _ZN9OpenBabel5OBMol8NextAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=160 _ZNK9OpenBabel6OBAtom8IsInRingEv /src/openbabel/src/atom.cpp linenumber=794 _ZNK9OpenBabel6OBAtom10IsAromaticEv /src/openbabel/src/atom.cpp linenumber=794 snprintf linenumber=793 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=795 _ZN9OpenBabel12OBForceField18PrintFormalChargesEv /src/openbabel/src/forcefield.cpp linenumber=898 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=803 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=804 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=806 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=806 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=806 _ZN9OpenBabel6OBAtom16GetPartialChargeEv /src/openbabel/src/atom.cpp linenumber=807 _ZN9OpenBabel6OBAtom9GetParentEv /src/openbabel/include/openbabel/atom.h linenumber=533 _ZN9OpenBabel6OBAtom9GetParentEv /src/openbabel/include/openbabel/atom.h linenumber=535 _ZN9OpenBabel5OBMol22AutomaticPartialChargeEv /src/openbabel/include/openbabel/mol.h linenumber=535 _ZN9OpenBabel6OBAtom9GetParentEv /src/openbabel/include/openbabel/atom.h linenumber=538 _ZN9OpenBabel5OBMol26HasPartialChargesPerceivedEv /src/openbabel/include/openbabel/mol.h linenumber=538 _ZN9OpenBabel5OBMol7HasFlagEi /src/openbabel/include/openbabel/mol.h linenumber=598 _ZN9OpenBabel6OBAtom9GetParentEv /src/openbabel/include/openbabel/atom.h linenumber=542 _ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=544 _ZN9OpenBabel6OBAtom16SetPartialChargeEd /src/openbabel/include/openbabel/atom.h linenumber=545 _ZN9OpenBabel5OBMol8NextAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=544 _ZTWN9OpenBabel7phmodelE linenumber=547 _ZN9OpenBabel6OBAtom9GetParentEv /src/openbabel/include/openbabel/atom.h linenumber=547 _ZN9OpenBabel9OBPhModel23AssignSeedPartialChargeERNS_5OBMolE /src/openbabel/src/phmodel.cpp linenumber=547 _ZN9OpenBabel16OBGlobalDataBase4InitEv /src/openbabel/src/data.cpp linenumber=127 _ZN9OpenBabel5OBMol26SetPartialChargesPerceivedEb /src/openbabel/include/openbabel/mol.h linenumber=129 _ZN9OpenBabel5OBMol7SetFlagEi /src/openbabel/include/openbabel/mol.h linenumber=402 _ZN9OpenBabel5OBMol9UnsetFlagEi /src/openbabel/include/openbabel/mol.h linenumber=402 _ZN9OpenBabel5OBMol22AutomaticPartialChargeEv /src/openbabel/include/openbabel/mol.h linenumber=130 _ZNK9OpenBabel15OBSmartsPattern5MatchERNS_5OBMolERNSt3__16vectorINS4_IiNS3_9allocatorIiEEEENS5_IS7_EEEENS0_9MatchTypeE /src/openbabel/src/parsmart.cpp linenumber=136 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=143 _ZN9OpenBabel6OBAtom16SetPartialChargeEd /src/openbabel/include/openbabel/atom.h linenumber=143 _ZN9OpenBabel10OBGastChrgC2Ev /src/openbabel/include/openbabel/molchrg.h linenumber=548 _ZN9OpenBabel6OBAtom9GetParentEv /src/openbabel/include/openbabel/atom.h linenumber=549 _ZN9OpenBabel10OBGastChrg20AssignPartialChargesERNS_5OBMolE /src/openbabel/src/molchrg.cpp linenumber=549 _ZN9OpenBabel16OBMessageHandler10ThrowErrorERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEES9_NS_14obMessageLevelENS_14errorQualifierE /src/openbabel/src/oberror.cpp linenumber=68 _ZN9OpenBabel10OBPairDataC2Ev /src/openbabel/src/generic.cpp linenumber=72 _ZN9OpenBabel13OBGenericData12SetAttributeERKNSt3__112basic_stringIcNS1_11char_traitsIcEENS1_9allocatorIcEEEE /src/openbabel/include/openbabel/base.h linenumber=73 _ZN9OpenBabel10OBPairData8SetValueEPKc /src/openbabel/include/openbabel/generic.h linenumber=74 _ZN9OpenBabel13OBGenericData9SetOriginENS_10DataOriginE /src/openbabel/include/openbabel/base.h linenumber=75 _ZN9OpenBabel6OBBase7SetDataEPNS_13OBGenericDataE /src/openbabel/include/openbabel/base.h linenumber=76 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=81 _ZN9OpenBabel10OBGastChrg9GSVResizeEi /src/openbabel/src/molchrg.cpp linenumber=81 _ZN9OpenBabel14GasteigerStateD2Ev /src/openbabel/include/openbabel/molchrg.h linenumber=313 _ZN9OpenBabel14GasteigerStateC2Ev /src/openbabel/src/molchrg.cpp linenumber=317 _ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=83 _ZN9OpenBabel10OBGastChrg17GasteigerSigmaChiEPNS_6OBAtomERdS3_S3_ /src/openbabel/src/molchrg.cpp linenumber=85 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=168 _ZNK9OpenBabel6OBAtom6GetHybEv /src/openbabel/src/atom.cpp linenumber=182 _ZNK9OpenBabel6OBAtom6GetHybEv /src/openbabel/src/atom.cpp linenumber=188 _ZNK9OpenBabel6OBAtom6GetHybEv /src/openbabel/src/atom.cpp linenumber=196 _ZNK9OpenBabel6OBAtom17GetExplicitDegreeEv /src/openbabel/include/openbabel/atom.h linenumber=198 _ZNK9OpenBabel6OBAtom15GetFormalChargeEv /src/openbabel/include/openbabel/atom.h linenumber=198 _ZNK9OpenBabel6OBAtom6GetHybEv /src/openbabel/src/atom.cpp linenumber=212 _ZN9OpenBabel6OBAtom7GetTypeEv /src/openbabel/src/atom.cpp linenumber=214 strcmp linenumber=214 _ZNK9OpenBabel6OBAtom6GetHybEv /src/openbabel/src/atom.cpp linenumber=228 _ZNK9OpenBabel6OBAtom6GetHybEv /src/openbabel/src/atom.cpp linenumber=236 _ZNK9OpenBabel6OBAtom6GetHybEv /src/openbabel/src/atom.cpp linenumber=242 _ZNK9OpenBabel6OBAtom16CountFreeOxygensEv /src/openbabel/src/atom.cpp linenumber=260 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=87 _ZN9OpenBabel6OBAtom16GetPartialChargeEv /src/openbabel/src/atom.cpp linenumber=87 _ZN9OpenBabel10OBGastChrgD2Ev /src/openbabel/src/molchrg.cpp linenumber=550 _ZN9OpenBabel14GasteigerStateD2Ev /src/openbabel/include/openbabel/molchrg.h linenumber=324 _ZN9OpenBabel14GasteigerState9SetValuesEdddd /src/openbabel/include/openbabel/molchrg.h linenumber=87 _ZN9OpenBabel5OBMol8NextAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=83 _ZN9OpenBabel5OBMol9BeginBondERNSt3__111__wrap_iterIPPNS_6OBBondEEE /src/openbabel/src/mol.cpp linenumber=107 _ZN9OpenBabel6OBBond12GetBeginAtomEv /src/openbabel/include/openbabel/bond.h linenumber=109 _ZN9OpenBabel6OBBond10GetEndAtomEv /src/openbabel/include/openbabel/bond.h linenumber=110 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=112 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=114 _ZNK9OpenBabel6OBAtom12GetAtomicNumEv /src/openbabel/include/openbabel/atom.h linenumber=121 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=127 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=128 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=129 _ZN9OpenBabel5OBMol8NextBondERNSt3__111__wrap_iterIPPNS_6OBBondEEE /src/openbabel/src/mol.cpp linenumber=107 _ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=133 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=134 _ZN9OpenBabel6OBAtom16SetPartialChargeEd /src/openbabel/include/openbabel/atom.h linenumber=134 _ZN9OpenBabel5OBMol8NextAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=133 snprintf linenumber=807 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=808 _ZN9OpenBabel12OBForceField19PrintPartialChargesEv /src/openbabel/src/forcefield.cpp linenumber=899 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=816 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=817 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=819 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=819 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=819 _ZN9OpenBabel6OBAtom16GetPartialChargeEv /src/openbabel/src/atom.cpp linenumber=820 snprintf linenumber=820 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=821 _ZN9OpenBabel12OBForceField14SetCoordinatesERNS_5OBMolE /src/openbabel/src/forcefield.cpp linenumber=900 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=1136 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=1140 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=1140 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=1140 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=1141 _ZNK9OpenBabel5OBMol7GetAtomEi /src/openbabel/src/mol.cpp linenumber=1141 _ZN9OpenBabel6OBAtom9GetVectorEv /src/openbabel/src/atom.cpp linenumber=1142 _ZN9OpenBabel6OBAtom9SetVectorERKNS_7vector3E /src/openbabel/src/atom.cpp linenumber=1142 _ZN9OpenBabel12OBForceField15SteepestDescentEidi /src/openbabel/src/forcefield.cpp linenumber=81 _ZN9OpenBabel12OBForceField25SteepestDescentInitializeEidi /src/openbabel/src/forcefield.cpp linenumber=2909 _ZN9OpenBabel12OBForceField17UpdatePairsSimpleEv /src/openbabel/src/forcefield.cpp linenumber=2800 _ZN9OpenBabel8OBBitVec5ClearEv /src/openbabel/src/bitvec.cpp linenumber=2214 _ZN9OpenBabel8OBBitVec5ClearEv /src/openbabel/src/bitvec.cpp linenumber=2215 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=2217 _ZN9OpenBabel8OBBitVec6ResizeEj /src/openbabel/include/openbabel/bitvec.h linenumber=2219 _ZN9OpenBabel8OBBitVec6ResizeEj /src/openbabel/include/openbabel/bitvec.h linenumber=2220 _ZN9OpenBabel13OBMolPairIterC2ERNS_5OBMolE /src/openbabel/src/obiter.cpp linenumber=2228 _ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=1349 _ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=1352 _ZN9OpenBabel5OBMol8NextAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=1354 _ZN9OpenBabel5OBMol8NextAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=1357 _ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=1360 _ZN9OpenBabel6OBAtom11IsConnectedEPS0_ /src/openbabel/src/atom.cpp linenumber=1364 _ZN9OpenBabel6OBAtom10IsOneThreeEPS0_ /src/openbabel/src/atom.cpp linenumber=1365 _ZN9OpenBabel6OBAtom9BeginBondERNSt3__111__wrap_iterIPPNS_6OBBondEEE /src/openbabel/src/atom.cpp linenumber=221 _ZN9OpenBabel6OBAtom9BeginBondERNSt3__111__wrap_iterIPPNS_6OBBondEEE 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_ZN9OpenBabel5OBMol9BeginAtomERNSt3__111__wrap_iterIPPNS_6OBAtomEEE /src/openbabel/src/mol.cpp linenumber=1408 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=1411 _ZN9OpenBabel6OBAtom11IsConnectedEPS0_ /src/openbabel/src/atom.cpp linenumber=1412 _ZN9OpenBabel6OBAtom10IsOneThreeEPS0_ /src/openbabel/src/atom.cpp linenumber=1413 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=1419 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=1420 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2802 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=515 _ZN9OpenBabel6OBAtom9GetVectorEv /src/openbabel/src/atom.cpp linenumber=523 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=523 _ZN9OpenBabel12OBForceField22VectorLengthDerivativeERNS_7vector3ES2_ 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linenumber=3970 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3970 _ZNK9OpenBabel7vector36lengthEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3972 _ZNK9OpenBabel7vector36lengthEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3973 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3977 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3978 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3979 _ZN9OpenBabel7vector3mLERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=3986 _ZN9OpenBabel7vector3mLERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=3987 _ZN9OpenBabel5crossERKNS_7vector3ES2_ /src/openbabel/src/math/vector3.cpp linenumber=3991 _ZNK9OpenBabel7vector36lengthEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3992 _ZN9OpenBabel7vector3aSERKS0_ 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linenumber=4020 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4020 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4020 _ZN9OpenBabelmlERKNS_7vector3ERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=4021 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4021 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4021 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4022 _ZN9OpenBabelngERKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=4022 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4022 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4022 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4025 _ZN9OpenBabelmlERKdRKNS_7vector3E 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linenumber=4463 _ZN9OpenBabel7vector3dVERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=4466 _ZN9OpenBabel7vector3dVERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=4467 _ZN9OpenBabel7vector3dVERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=4468 sin linenumber=4470 sin linenumber=4471 cos linenumber=4482 cos linenumber=4483 _ZN9OpenBabel5crossERKNS_7vector3ES2_ /src/openbabel/src/math/vector3.cpp linenumber=4485 _ZN9OpenBabel5crossERKNS_7vector3ES2_ /src/openbabel/src/math/vector3.cpp linenumber=4486 _ZN9OpenBabel5crossERKNS_7vector3ES2_ /src/openbabel/src/math/vector3.cpp linenumber=4487 _ZN9OpenBabel3dotERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4488 _ZN9OpenBabel3dotERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4489 atan2 linenumber=4490 _ZN9OpenBabelngERKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=4492 _ZN9OpenBabelmlERKNS_7vector3ERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=4492 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4492 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4492 _ZN9OpenBabelmlERKNS_7vector3ERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=4493 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4493 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4493 _ZN9OpenBabelmlERKNS_7vector3ERKd /src/openbabel/include/openbabel/math/vector3.h linenumber=4495 _ZN9OpenBabelmiERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4495 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4495 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4495 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4496 _ZN9OpenBabelngERKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=4496 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=4496 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4496 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=4499 cos linenumber=567 sin linenumber=568 _ZN9OpenBabelmlERKdRKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=570 _ZN9OpenBabelmlERKdRKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=571 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=571 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=571 _ZN9OpenBabelmlERKdRKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=572 _ZN9OpenBabelmlERKdRKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=573 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=573 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=573 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2805 snprintf linenumber=2806 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2807 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2808 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2809 snprintf linenumber=2810 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2811 _ZN9OpenBabel12OBForceField25SteepestDescentTakeNStepsEi /src/openbabel/src/forcefield.cpp linenumber=2910 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=2821 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=2823 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=2830 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=2830 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=2830 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=2831 _ZN9OpenBabel15OBFFConstraints7IsFixedEi /src/openbabel/src/forcefield.cpp linenumber=2834 _ZNK9OpenBabel8OBBitVec8BitIsSetEj /src/openbabel/include/openbabel/bitvec.h linenumber=762 _ZN9OpenBabel12OBForceField19NumericalDerivativeEPNS_6OBAtomEi /src/openbabel/src/forcefield.cpp linenumber=2841 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=3412 _ZN9OpenBabel6OBAtom9GetVectorEv /src/openbabel/src/atom.cpp linenumber=3417 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3417 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3519 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3440 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3440 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3440 _ZN9OpenBabel6OBAtom9SetVectorEddd /src/openbabel/src/atom.cpp linenumber=3440 _ZN9OpenBabel7vector33SetEddd /src/openbabel/include/openbabel/math/vector3.h linenumber=416 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3465 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3465 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3465 _ZN9OpenBabel6OBAtom9SetVectorEddd /src/openbabel/src/atom.cpp linenumber=3465 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3490 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3490 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3490 _ZN9OpenBabel6OBAtom9SetVectorEddd /src/openbabel/src/atom.cpp linenumber=3490 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3515 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3515 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3515 _ZN9OpenBabel6OBAtom9SetVectorEddd /src/openbabel/src/atom.cpp linenumber=3515 _ZN9OpenBabel7vector33SetEddd /src/openbabel/include/openbabel/math/vector3.h linenumber=3517 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=2841 _ZN9OpenBabel15OBFFConstraints11GetGradientEi /src/openbabel/src/forcefield.cpp linenumber=2841 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=484 _ZN9OpenBabel14OBFFConstraint11GetGradientEi /src/openbabel/include/openbabel/forcefield.h linenumber=487 _ZN9OpenBabel7vector3C2ERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=0 _ZN9OpenBabel7vector3pLERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=487 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=487 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=490 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2841 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2841 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=2841 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=2844 _ZN9OpenBabel15OBFFConstraints11GetGradientEi /src/openbabel/src/forcefield.cpp linenumber=2844 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2844 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2844 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=2844 _ZNK9OpenBabel7vector38length_2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=2848 _ZNK9OpenBabel7vector38length_2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=2849 _ZN9OpenBabel15OBFFConstraints8IsXFixedEi /src/openbabel/src/forcefield.cpp linenumber=2851 _ZNK9OpenBabel8OBBitVec8BitIsSetEj /src/openbabel/include/openbabel/bitvec.h linenumber=767 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=2852 _ZN9OpenBabel15OBFFConstraints8IsYFixedEi /src/openbabel/src/forcefield.cpp linenumber=2856 _ZNK9OpenBabel8OBBitVec8BitIsSetEj /src/openbabel/include/openbabel/bitvec.h linenumber=772 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=2857 _ZN9OpenBabel15OBFFConstraints8IsZFixedEi /src/openbabel/src/forcefield.cpp linenumber=2861 _ZNK9OpenBabel8OBBitVec8BitIsSetEj /src/openbabel/include/openbabel/bitvec.h linenumber=777 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=2862 _ZN9OpenBabel12OBForceField20Newton2NumLineSearchEPd /src/openbabel/src/forcefield.cpp linenumber=2870 sqrt linenumber=2473 _ZN9OpenBabel5OBMol14GetCoordinatesEv /src/openbabel/include/openbabel/mol.h linenumber=2483 _ZN9OpenBabel12OBForceField18LineSearchTakeStepEPdS1_d /src/openbabel/src/forcefield.cpp linenumber=2488 _ZN9OpenBabel5OBMol14GetCoordinatesEv /src/openbabel/include/openbabel/mol.h linenumber=2546 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2489 _ZN9OpenBabel12OBForceField18LineSearchTakeStepEPdS1_d /src/openbabel/src/forcefield.cpp linenumber=2501 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2502 _ZN9OpenBabel12OBForceField18LineSearchTakeStepEPdS1_d /src/openbabel/src/forcefield.cpp linenumber=2505 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2506 _ZN9OpenBabel12OBForceField18LineSearchTakeStepEPdS1_d /src/openbabel/src/forcefield.cpp linenumber=2524 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2525 _ZN9OpenBabel12OBForceField18LineSearchTakeStepEPdS1_d /src/openbabel/src/forcefield.cpp linenumber=2535 _ZN9OpenBabel5OBMol14GetCoordinatesEv /src/openbabel/include/openbabel/mol.h linenumber=2874 _ZN9OpenBabel12OBForceField10LineSearchEPdS1_ /src/openbabel/src/forcefield.cpp linenumber=2874 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=2554 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2586 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2877 _ZN9OpenBabel12OBForceField17UpdatePairsSimpleEv /src/openbabel/src/forcefield.cpp linenumber=2880 snprintf linenumber=2884 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2885 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2892 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=2904 _ZN9OpenBabel12OBForceField18ConjugateGradientsEidi /src/openbabel/src/forcefield.cpp linenumber=82 _ZN9OpenBabel12OBForceField28ConjugateGradientsInitializeEidi /src/openbabel/src/forcefield.cpp linenumber=3118 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=2921 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=2927 _ZN9OpenBabel12OBForceField17UpdatePairsSimpleEv /src/openbabel/src/forcefield.cpp linenumber=2930 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2932 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2935 snprintf linenumber=2936 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2937 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2938 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2939 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=2948 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=2948 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=2948 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=2949 _ZN9OpenBabel15OBFFConstraints7IsFixedEi /src/openbabel/src/forcefield.cpp linenumber=2952 _ZN9OpenBabel12OBForceField19NumericalDerivativeEPNS_6OBAtomEi /src/openbabel/src/forcefield.cpp linenumber=2959 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=2959 _ZN9OpenBabel15OBFFConstraints11GetGradientEi /src/openbabel/src/forcefield.cpp linenumber=2959 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2959 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2959 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=2959 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=2962 _ZN9OpenBabel15OBFFConstraints11GetGradientEi /src/openbabel/src/forcefield.cpp linenumber=2962 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2962 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=2962 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=2962 _ZN9OpenBabel15OBFFConstraints8IsXFixedEi /src/openbabel/src/forcefield.cpp linenumber=2965 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=2966 _ZN9OpenBabel15OBFFConstraints8IsYFixedEi /src/openbabel/src/forcefield.cpp linenumber=2970 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=2971 _ZN9OpenBabel15OBFFConstraints8IsZFixedEi /src/openbabel/src/forcefield.cpp linenumber=2975 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=2976 _ZN9OpenBabel12OBForceField20Newton2NumLineSearchEPd /src/openbabel/src/forcefield.cpp linenumber=2984 _ZN9OpenBabel5OBMol14GetCoordinatesEv /src/openbabel/include/openbabel/mol.h linenumber=2988 _ZN9OpenBabel12OBForceField10LineSearchEPdS1_ /src/openbabel/src/forcefield.cpp linenumber=2988 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=2991 snprintf linenumber=2994 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=2995 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3001 _ZN9OpenBabel12OBForceField28ConjugateGradientsTakeNStepsEi /src/openbabel/src/forcefield.cpp linenumber=3120 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=3010 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=3011 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=3014 _ZN9OpenBabel4impl11MolGetAtomsERKNS_5OBMolE /src/openbabel/include/openbabel/obiter.h linenumber=3023 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE5beginEv /src/openbabel/include/openbabel/base.h linenumber=3023 _ZNK9OpenBabel7OBRangeIPNS_6OBAtomENSt3__111__wrap_iterIPKS2_EEE3endEv /src/openbabel/include/openbabel/base.h linenumber=3023 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=3024 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=3025 _ZN9OpenBabel15OBFFConstraints7IsFixedEi /src/openbabel/src/forcefield.cpp linenumber=3027 _ZN9OpenBabel12OBForceField19NumericalDerivativeEPNS_6OBAtomEi /src/openbabel/src/forcefield.cpp linenumber=3034 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=3034 _ZN9OpenBabel15OBFFConstraints11GetGradientEi /src/openbabel/src/forcefield.cpp linenumber=3034 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3034 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3034 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3034 _ZNK9OpenBabel6OBAtom6GetIdxEv /src/openbabel/include/openbabel/atom.h linenumber=3037 _ZN9OpenBabel15OBFFConstraints11GetGradientEi /src/openbabel/src/forcefield.cpp linenumber=3037 _ZN9OpenBabelplERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3037 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3037 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3037 _ZNK9OpenBabel5OBMol8NumAtomsEv /src/openbabel/include/openbabel/mol.h linenumber=3044 _ZN9OpenBabel3dotERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3045 _ZN9OpenBabel7vector3C2Eddd /src/openbabel/include/openbabel/math/vector3.h linenumber=3046 _ZN9OpenBabel7vector3aSERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3046 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3046 _ZN9OpenBabel3dotERKNS_7vector3ES2_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3047 _ZN9OpenBabelmlERKdRKNS_7vector3E /src/openbabel/include/openbabel/math/vector3.h linenumber=3049 _ZN9OpenBabel7vector3pLERKS0_ /src/openbabel/include/openbabel/math/vector3.h linenumber=3049 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3049 _ZNK9OpenBabel7vector38length_2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3053 _ZNK9OpenBabel7vector38length_2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3054 _ZN9OpenBabel15OBFFConstraints8IsXFixedEi /src/openbabel/src/forcefield.cpp linenumber=3056 _ZN9OpenBabel7vector31xEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3057 _ZN9OpenBabel15OBFFConstraints8IsYFixedEi /src/openbabel/src/forcefield.cpp linenumber=3061 _ZN9OpenBabel7vector31yEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3062 _ZN9OpenBabel15OBFFConstraints8IsZFixedEi /src/openbabel/src/forcefield.cpp linenumber=3066 _ZN9OpenBabel7vector31zEv /src/openbabel/include/openbabel/math/vector3.h linenumber=3067 _ZN9OpenBabel12OBForceField20Newton2NumLineSearchEPd /src/openbabel/src/forcefield.cpp linenumber=3075 _ZN9OpenBabel5OBMol14GetCoordinatesEv /src/openbabel/include/openbabel/mol.h linenumber=3079 _ZN9OpenBabel12OBForceField10LineSearchEPdS1_ /src/openbabel/src/forcefield.cpp linenumber=3079 _ZN9OpenBabel15OBFFConstraints19GetConstraintEnergyEv /src/openbabel/src/forcefield.cpp linenumber=3085 _ZN9OpenBabel12OBForceField17UpdatePairsSimpleEv /src/openbabel/src/forcefield.cpp linenumber=3088 snprintf linenumber=3093 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=3094 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=3095 snprintf linenumber=3102 _ZN9OpenBabel12OBForceField7OBFFLogEPKc /src/openbabel/include/openbabel/forcefield.h linenumber=3103 _ZN9OpenBabel7vector3D2Ev /src/openbabel/include/openbabel/math/vector3.h linenumber=3114 __cxa_guard_abort linenumber=71 _ZN9OpenBabel12OBConversionD2Ev /src/openbabel/src/obconversion.cpp linenumber=90 _ZN9OpenBabel5OBMolD2Ev /src/openbabel/src/mol.cpp linenumber=90 ====================================