source: src@ 13a574

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
../
ActOnAlltest.hpp 935 bytes ​ aba92d   15 years FrederikHeber ActOnAll is a test (not in the molecuilder source tree, but as a …
ActOnAllUnitTest.cpp 1.7 KB ​ aba92d   15 years FrederikHeber ActOnAll is a test (not in the molecuilder source tree, but as a …
ActOnAllUnitTest.hpp 669 bytes ​ aba92d   15 years FrederikHeber ActOnAll is a test (not in the molecuilder source tree, but as a …
analyzer.cpp 33.5 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
atom.cpp 3.5 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
atom.hpp 2.4 KB ​ 055861   15 years FrederikHeber new stream operator with just one parameter and virtual destructor
bond.cpp 4.0 KB ​ edb93c   15 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
bond.hpp 1.5 KB ​ edb93c   15 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
boundary.cpp 47.8 KB ​ 7dea7c   15 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
boundary.hpp 2.0 KB ​ 7dea7c   15 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
builder.cpp 91.3 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
config.cpp 89.5 KB ​ d52e70c   15 years FrederikHeber Small fixes. - FIX: atom::~atom(): Name is free'd - config::Load(): …
config.hpp 3.1 KB ​ edb93c   15 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
datacreator.cpp 35.2 KB ​ 042f82   15 years FrederikHeber fixed indentation from tabs to two spaces.
datacreator.hpp 4.9 KB ​ 1c6081   15 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
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 1.7 KB ​ cd4ccc   15 years FrederikHeber definitions for class element and verbose moved to their own header …
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.4 KB ​ 357fba   15 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
ellipsoid.hpp 958 bytes ​ 357fba   15 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
graph.cpp 883 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
graph.hpp 1.5 KB ​ 5621c3   16 years FrederikHeber Begin of implementing classes Graph, SubGraph, Node and Edge. So far …
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 4.0 KB ​ b66c22   15 years Saskia Metzler #19 Observe memory usage
helpers.hpp 7.6 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
joiner.cpp 11.2 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
leastsquaremin.cpp 628 bytes ​ 54a746   15 years FrederikHeber Incorporation of Unit test on class Vector. - new file …
leastsquaremin.hpp 533 bytes ​ 54a746   15 years FrederikHeber Incorporation of Unit test on class Vector. - new file …
linkedcell.cpp 7.7 KB ​ 8cd903   15 years FrederikHeber LinkedCell has another constructor initialised from LinkedNodes (list …
linkedcell.hpp 1.6 KB ​ 8cd903   15 years FrederikHeber LinkedCell has another constructor initialised from LinkedNodes (list …
Makefile.am 3.2 KB ​ fa861b   15 years FrederikHeber Included BOOST library MPL into autoconf setup.
memoryallocator.hpp 3.5 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryallocatorunittest.cpp 2.4 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
memoryallocatorunittest.hpp 703 bytes ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
memoryusageobserver.cpp 2.6 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryusageobserver.hpp 1.0 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryusageobserverunittest.cpp 4.5 KB ​ b66c22   15 years Saskia Metzler #19 Observe memory usage
memoryusageobserverunittest.hpp 1.5 KB ​ b66c22   15 years Saskia Metzler #19 Observe memory usage
moleculelist.cpp 39.9 KB ​ f7f7a4   15 years FrederikHeber Implemenation of embedding merge, untested. LinearInterpolation now …
molecules.cpp 245.0 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
molecules.hpp 13.1 KB ​ f7f7a4   15 years FrederikHeber Implemenation of embedding merge, untested. LinearInterpolation now …
orbitals.db 442 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 45.3 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
parser.hpp 4.5 KB ​ 042f82   15 years FrederikHeber fixed indentation from tabs to two spaces.
periodentafel.cpp 9.4 KB ​ cd4ccc   15 years FrederikHeber definitions for class element and verbose moved to their own header …
periodentafel.hpp 1.1 KB ​ cd4ccc   15 years FrederikHeber definitions for class element and verbose moved to their own header …
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 9.0 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
tesselation.cpp 153.9 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
tesselation.hpp 10.6 KB ​ 7dea7c   15 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselationhelpers.cpp 34.6 KB ​ 7dea7c   15 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselationhelpers.hpp 2.6 KB ​ 7dea7c   15 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselationunittest.cpp 7.7 KB ​ c26f44   15 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
tesselationunittest.hpp 883 bytes ​ 0227a9   15 years FrederikHeber new tesselation unit test - excluded some more files (mostly ecut and …
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 37.2 KB ​ e4a379   15 years FrederikHeber FIX of Vector::GetIntersectionWithPlane() - Direction was not …
vector.hpp 3.3 KB ​ 89c8b2   15 years Saskia Metzler Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
vectorunittest.cpp 10.6 KB ​ d52e70c   15 years FrederikHeber Small fixes. - FIX: atom::~atom(): Name is free'd - config::Load(): …
vectorunittest.hpp 1.5 KB ​ 89c8b2   15 years Saskia Metzler Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
verbose.cpp 1.7 KB ​ 042f82   15 years FrederikHeber fixed indentation from tabs to two spaces.
verbose.hpp 824 bytes ​ cd4ccc   15 years FrederikHeber definitions for class element and verbose moved to their own header …
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