source: src/Parser@ 361805

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
../
Parameters f10b0c   13 years FrederikHeber disastrously big and ugly commit - using new Parameter<T> classes: …
pugixml d2596b   13 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
unittests 006e1e   13 years FrederikHeber FIX: ChangeTracker has not been observing AtomObserver so far. - This …
ChangeTracker.cpp 1.6 KB 006e1e   13 years FrederikHeber FIX: ChangeTracker has not been observing AtomObserver so far. - This …
ChangeTracker.hpp 841 bytes 006e1e   13 years FrederikHeber FIX: ChangeTracker has not been observing AtomObserver so far. - This …
ConfigFileBuffer.cpp 6.9 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
ConfigFileBuffer.hpp 1.1 KB 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
Exceptions.hpp 901 bytes d9005c1   13 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
FormatParser.hpp 2.5 KB 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParser_common.cpp 4.2 KB c0e28c   13 years FrederikHeber FIX: One could not load another pdb file due to local ids messing up. …
FormatParser_common.hpp 2.0 KB c0e28c   13 years FrederikHeber FIX: One could not load another pdb file due to local ids messing up. …
FormatParser_Parameters.cpp 6.4 KB 118f1e   13 years ankele ParameterStorage now uses ParameterAsString class
FormatParser_Parameters.hpp 1.4 KB 118f1e   13 years ankele ParameterStorage now uses ParameterAsString class
FormatParser_specializations_header.hpp 859 bytes 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserInterface.hpp 1.1 KB 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserStorage.cpp 10.9 KB 3d0892   13 years FrederikHeber Added an additionalAtomInfo container to XmlParser. - this stores the …
FormatParserStorage.hpp 3.5 KB 98c428   13 years FrederikHeber FormatParserStorage has now two convenience functions ::load(). - …
FormatParserTrait.hpp 1.1 KB 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserTrait_specializations_header.hpp 883 bytes 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
Makefile.am 4.9 KB 33d0af   13 years FrederikHeber Ops_Validators: new operators (&&, ||, !) - created a unittest for …
MpqcParser.cpp 14.9 KB 03a589   13 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
MpqcParser.hpp 1.5 KB 03a589   13 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
MpqcParser_Parameters.cpp 5.2 KB e45c1d   13 years FrederikHeber Added ParameterExceptions, is caught by Dialog::checkAll() for the …
MpqcParser_Parameters.hpp 4.0 KB e45c1d   13 years FrederikHeber Added ParameterExceptions, is caught by Dialog::checkAll() for the …
MpqcParser_Parameters_initBasis.cpp 73.3 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
ParserTypes.cpp 670 bytes 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
ParserTypes.def 255 bytes d2596b   13 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
ParserTypes.hpp 1.4 KB 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserTypes.undef 46 bytes 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser.cpp 36.0 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
PcpParser.hpp 3.7 KB 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser_helper.cpp 29.2 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
PcpParser_helper.hpp 931 bytes 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
PdbAtomInfoContainer.cpp 6.7 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
PdbAtomInfoContainer.hpp 2.6 KB 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PdbKey.hpp 564 bytes 3e383d   14 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbParser.cpp 31.8 KB 955b91   13 years FrederikHeber FIX: Removed using namespace std in Vector.hpp. - this caused some …
PdbParser.hpp 2.7 KB 955b91   13 years FrederikHeber FIX: Removed using namespace std in Vector.hpp. - this caused some …
Psi3Parser.cpp 10.3 KB 03a589   13 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Psi3Parser.hpp 1.5 KB 03a589   13 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Psi3Parser_Parameters.cpp 7.8 KB e45c1d   13 years FrederikHeber Added ParameterExceptions, is caught by Dialog::checkAll() for the …
Psi3Parser_Parameters.hpp 7.1 KB e45c1d   13 years FrederikHeber Added ParameterExceptions, is caught by Dialog::checkAll() for the …
TremoloAtomInfoContainer.cpp 4.4 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
TremoloAtomInfoContainer.hpp 1.1 KB 305e7e   14 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloKey.hpp 599 bytes 305e7e   14 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloParser.cpp 27.7 KB 23fd43   13 years FrederikHeber FIX: TremoloParser now contains usedFields_load and _save to allow for …
TremoloParser.hpp 3.8 KB 23fd43   13 years FrederikHeber FIX: TremoloParser now contains usedFields_load and _save to allow for …
TremoloParser_ElementKeys.cpp 4.7 KB d9005c1   13 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
TremoloParser_ElementKeys.hpp 723 bytes d9005c1   13 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
XmlParser.cpp 11.5 KB 2034f3   13 years FrederikHeber Added AtomInfo::charge along with getter and setter. - charge is used …
XmlParser.hpp 3.5 KB 3d0892   13 years FrederikHeber Added an additionalAtomInfo container to XmlParser. - this stores the …
XyzParser.cpp 5.9 KB 259887   13 years FrederikHeber FIX: XyzParser stumbled over empty comment line. - FormatParser< xyz …
XyzParser.hpp 1.1 KB 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
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