source: src@ df8b19

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
../
unittests 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
analysis_correlation.cpp 6.0 KB ​ b1f254   15 years FrederikHeber Functions to output correlations directly added. - new …
analysis_correlation.hpp 4.1 KB ​ 09048c   15 years FrederikHeber Added case 'C' to ParseCommandLineOptions with CorrelationToSurface(). …
analyzer.cpp 33.5 KB ​ 5417c5   15 years FrederikHeber New/delete conversion. 82: "main" missing in msg
atom.cpp 22.8 KB ​ 2cc75c3   15 years FrederikHeber Shifted molecuke::InitComponentNumbers() to atom::InitComponentNr. …
atom.hpp 5.1 KB ​ 2cc75c3   15 years FrederikHeber Shifted molecuke::InitComponentNumbers() to atom::InitComponentNr. …
bond.cpp 3.6 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
bond.hpp 2.0 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
boundary.cpp 48.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
boundary.hpp 2.5 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
builder.cpp 94.2 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
config.cpp 90.7 KB ​ 3a9fe9   15 years FrederikHeber LoadMolecule externalized from Load() - new function …
config.hpp 3.6 KB ​ 3a9fe9   15 years FrederikHeber LoadMolecule externalized from Load() - new function …
datacreator.cpp 35.4 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.hpp 5.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
defs.hpp 4.9 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
element.cpp 1.5 KB ​ cd4ccc   15 years FrederikHeber definitions for class element and verbose moved to their own header …
element.hpp 1.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.5 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
ellipsoid.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
graph.cpp 3.7 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
graph.hpp 3.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
Hbondangle.db 180 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbonddistance.db 204 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
helpers.cpp 5.8 KB ​ c144ed2   15 years FrederikHeber flip() is now templated. Signed-off-by: Frederik Heber …
helpers.hpp 4.3 KB ​ ad8b0d   15 years FrederikHeber Templated version of flip now operates with references instead of …
joiner.cpp 11.2 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
leastsquaremin.cpp 671 bytes ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
leastsquaremin.hpp 932 bytes ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
linkedcell.cpp 8.7 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
linkedcell.hpp 2.0 KB ​ 07051c   15 years FrederikHeber Extended class LinkedCell to handle a relative offset to current cell. …
lists.hpp 3.7 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
Makefile.am 1.5 KB ​ c4d4df   15 years FrederikHeber Pair correlation analysis added. - new file analysis_correlation.cpp …
memoryallocator.hpp 3.6 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
memoryusageobserver.cpp 2.8 KB ​ 21b9c3   15 years Saskia Metzler #22 Write a critical exit function
memoryusageobserver.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 43.4 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
molecule.hpp 20.3 KB ​ df8b19   15 years FrederikHeber Removed ResetAllAtomNumbers(), replaced by templated SetAtomValueToValue().
molecule_dynamics.cpp 34.5 KB ​ 4a7776a   15 years FrederikHeber Complete refactoring of molecule_dynamics.cpp - new small functions: …
molecule_fragmentation.cpp 76.7 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
molecule_geometry.cpp 17.6 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
molecule_graph.cpp 52.5 KB ​ df8b19   15 years FrederikHeber Removed ResetAllAtomNumbers(), replaced by templated SetAtomValueToValue().
molecule_pointcloud.cpp 1.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule_template.hpp 17.6 KB ​ df8b19   15 years FrederikHeber Removed ResetAllAtomNumbers(), replaced by templated SetAtomValueToValue().
moleculelist.cpp 39.9 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
orbitals.db 442 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 45.4 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.hpp 4.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 9.5 KB ​ db6bf74   15 years FrederikHeber Fixed two memory leaks. - FIX: if the element database could not be …
periodentafel.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
stackclass.hpp 9.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
tesselation.cpp 154.9 KB ​ a2028e   15 years FrederikHeber UnitTest AnalysisCorrelationToSurface revealed two bugs: - BUGFIX: if …
tesselation.hpp 10.9 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
tesselationhelpers.cpp 35.4 KB ​ a2028e   15 years FrederikHeber UnitTest AnalysisCorrelationToSurface revealed two bugs: - BUGFIX: if …
tesselationhelpers.hpp 3.2 KB ​ c4d4df   15 years FrederikHeber Pair correlation analysis added. - new file analysis_correlation.cpp …
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 38.2 KB ​ ad8b0d   15 years FrederikHeber Templated version of flip now operates with references instead of …
vector.hpp 3.7 KB ​ c4d4df   15 years FrederikHeber Pair correlation analysis added. - new file analysis_correlation.cpp …
verbose.cpp 1.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
verbose.hpp 1.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
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