source: src@ 23b830

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 Candidate_v1.7.0 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
../
verbose.hpp 824 bytes ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
verbose.cpp 1.7 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
vectorunittest.hpp 1.5 KB ​ 89c8b2   16 years Saskia Metzler Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
vectorunittest.cpp 10.6 KB ​ d52e70c   16 years FrederikHeber Small fixes. - FIX: atom::~atom(): Name is free'd - config::Load(): …
vector.hpp 3.4 KB ​ d09ff7   16 years FrederikHeber new function Vector::WrapPeriodically() and …
vector.cpp 37.7 KB ​ d09ff7   16 years FrederikHeber new function Vector::WrapPeriodically() and …
valence.db 1.5 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
tesselationunittest.hpp 883 bytes ​ 0227a9   16 years FrederikHeber new tesselation unit test - excluded some more files (mostly ecut and …
tesselationunittest.cpp 7.7 KB ​ c26f44   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
tesselationhelpers.hpp 2.6 KB ​ 7dea7c   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselationhelpers.cpp 34.6 KB ​ 7dea7c   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselation.hpp 10.6 KB ​ 7dea7c   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselation.cpp 153.9 KB ​ c26f44   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
stackclass.hpp 9.0 KB ​ 29812d   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
periodentafel.hpp 1.1 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
periodentafel.cpp 9.4 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
parser.hpp 4.5 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
parser.cpp 45.3 KB ​ 29812d   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
orbitals.db 442 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
moleculelist.cpp 39.9 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
molecule_template.hpp 10.7 KB ​ e9f8f9   16 years FrederikHeber More functions of molecule now use templated iterators. - the …
molecule_pointcloud.cpp 1.7 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
molecule_graph.cpp 55.1 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
molecule_geometry.cpp 17.5 KB ​ fcd7b6   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
molecule_fragmentation.cpp 80.6 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
molecule_dynamics.cpp 38.8 KB ​ fcd7b6   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
molecule.hpp 17.7 KB ​ fcd7b6   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
molecule.cpp 47.5 KB ​ 23b830   16 years FrederikHeber molecule::CountElements() changed to use …
memoryusageobserverunittest.hpp 1.5 KB ​ b66c22   16 years Saskia Metzler #19 Observe memory usage
memoryusageobserverunittest.cpp 4.5 KB ​ b66c22   16 years Saskia Metzler #19 Observe memory usage
memoryusageobserver.hpp 1.0 KB ​ c26f44   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryusageobserver.cpp 2.6 KB ​ c26f44   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryallocatorunittest.hpp 703 bytes ​ 29812d   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
memoryallocatorunittest.cpp 2.4 KB ​ 29812d   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
memoryallocator.hpp 3.5 KB ​ c26f44   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
Makefile.am 3.5 KB ​ e9f8f9   16 years FrederikHeber More functions of molecule now use templated iterators. - the …
linkedcell.hpp 1.6 KB ​ 8cd903   16 years FrederikHeber LinkedCell has another constructor initialised from LinkedNodes (list …
linkedcell.cpp 7.7 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
leastsquaremin.hpp 533 bytes ​ 54a746   16 years FrederikHeber Incorporation of Unit test on class Vector. - new file …
leastsquaremin.cpp 628 bytes ​ 54a746   16 years FrederikHeber Incorporation of Unit test on class Vector. - new file …
joiner.cpp 11.2 KB ​ 29812d   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
helpers.hpp 7.8 KB ​ e9f8f9   16 years FrederikHeber More functions of molecule now use templated iterators. - the …
helpers.cpp 4.0 KB ​ e9f8f9   16 years FrederikHeber More functions of molecule now use templated iterators. - the …
Hbonddistance.db 204 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbondangle.db 180 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
graph.hpp 1.5 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
graph.cpp 883 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.hpp 958 bytes ​ 357fba   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
ellipsoid.cpp 16.4 KB ​ 357fba   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
elements.db 4.4 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
element.hpp 1.7 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
element.cpp 1.5 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
defs.hpp 4.9 KB ​ 29812d   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
datacreator.hpp 4.9 KB ​ 1c6081   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
datacreator.cpp 35.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
config.hpp 3.1 KB ​ cee0b57   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
config.cpp 89.5 KB ​ fcd7b6   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
builder.cpp 92.5 KB ​ ebcade   16 years FrederikHeber Extended the testsuite to encompass the vital areas of molecuilder. - …
boundary.hpp 2.0 KB ​ fcd7b6   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
boundary.cpp 47.8 KB ​ fcd7b6   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
bond.hpp 1.5 KB ​ edb93c   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
bond.cpp 4.0 KB ​ edb93c   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
atom.hpp 3.0 KB ​ 681a8a   16 years FrederikHeber in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
atom.cpp 6.6 KB ​ 681a8a   16 years FrederikHeber in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
analyzer.cpp 33.5 KB ​ 29812d   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
ActOnAllUnitTest.hpp 834 bytes ​ 33f9f7   16 years FrederikHeber Member functions of Vector class may be called while going over an …
ActOnAllUnitTest.cpp 3.7 KB ​ eaee7f   16 years FrederikHeber even the class of the member function can be templated, see …
ActOnAlltest.hpp 2.8 KB ​ eaee7f   16 years FrederikHeber even the class of the member function can be templated, see …
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