source: src@ aac3ef

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
../
Views ef81b0   16 years Till Crueger Improved documentation for menu framework.
unittests f72703   16 years FrederikHeber MEMLEAK: ActOnAllTest forgot to delete the copied VectorList Ref and …
UIElements 0188ea   16 years Till Crueger Added a progress indicator for the text menu
test e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
Patterns c296c2   16 years FrederikHeber MEMLEAK: Observable::signOff() erases its own iterator, some more …
Menu 7c6f73   16 years Till Crueger Transitioned EditMoleculesMenu to new menu structure
Legacy 442218   16 years Till Crueger Added a directory to quarantine files that should be completely …
Descriptors 7a1ce5   16 years Till Crueger Rebuilt AtomDescriptors using PIMPL-Idiom and added unittest for …
Actions 0188ea   16 years Till Crueger Added a progress indicator for the text menu
World.hpp 2.2 KB ​ 354859   16 years Till Crueger Moved control of molecules and periode to World.
World.cpp 3.3 KB ​ 028c2e   16 years FrederikHeber MEMLEAK: World class did not neither signOff() nor remove its …
version.h 98 bytes ​ f34def   16 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
verbose.hpp 1.4 KB ​ 89f768   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
verbose.cpp 2.2 KB ​ 8725ed   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
vector.hpp 4.0 KB ​ 2ededc2   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
vector.cpp 38.9 KB ​ 2ededc2   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
valence.db 1.5 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
tesselationhelpers.hpp 3.8 KB ​ 71b20e   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
tesselationhelpers.cpp 40.4 KB ​ fc9992   16 years FrederikHeber Small fixes to make checks working again. - Tesselations tests 13 and …
tesselation.hpp 15.0 KB ​ 244a84   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselation.cpp 210.6 KB ​ 9d4c20   16 years FrederikHeber MEMLEAK: Tesselation::CorrectAllDegeneratedPolygons() forgot to remove …
stackclass.hpp 8.0 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
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 1.4 KB ​ fb73b8   16 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
periodentafel.cpp 9.9 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
parser.hpp 4.8 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.cpp 47.0 KB ​ 244a84   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
orbitals.db 442 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
moleculelist.cpp 46.5 KB ​ 2ba827   16 years Till Crueger Changed all observed places to new observer structure
molecule_template.hpp 16.3 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
molecule_pointcloud.cpp 2.1 KB ​ 71b20e   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_graph.cpp 60.6 KB ​ 1f1b23   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
molecule_geometry.cpp 17.6 KB ​ 3930eb   16 years FrederikHeber Smaller fixes. - analysis_correlation.cpp: Info objects created at …
molecule_fragmentation.cpp 76.3 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
molecule_dynamics.cpp 34.6 KB ​ ebe4d6   16 years FrederikHeber BUGFIX - molecule::MinimiseConstrainedPotential() OldPotential was …
molecule.hpp 20.8 KB ​ ac9b56   16 years Till Crueger Added simple way to retrieve formula of a molecule using caching
molecule.cpp 44.8 KB ​ 2ba827   16 years Till Crueger Changed all observed places to new observer structure
memoryusageobserver.hpp 1.3 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
memoryusageobserver.cpp 2.9 KB ​ 3e50ff   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryallocator.hpp 4.1 KB ​ 3e50ff   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
Makefile.am 5.2 KB ​ 0188ea   16 years Till Crueger Added a progress indicator for the text menu
logger.hpp 756 bytes ​ 06c7a3   16 years Saskia Metzler Ticket 43 Create a logging class The verbosity level can now be …
logger.cpp 1.7 KB ​ 89f768   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
log.hpp 272 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
log.cpp 689 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
lists.hpp 3.7 KB ​ 266237   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
linkedcell.hpp 2.1 KB ​ 776b64   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linkedcell.cpp 8.9 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
linearsystemofequations.hpp 1.1 KB ​ 1f61b6   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linearsystemofequations.cpp 3.6 KB ​ f60610   16 years FrederikHeber Wrapper class for gsl_linalg along with working Unit test. - new …
leastsquaremin.hpp 944 bytes ​ 776b64   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
leastsquaremin.cpp 684 bytes ​ 776b64   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
joiner.cpp 11.4 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
info.hpp 609 bytes ​ 8725ed   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
info.cpp 693 bytes ​ 8725ed   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
helpers.hpp 5.1 KB ​ 7dad10   16 years Till Crueger Added a special class of Actions that take some time.
helpers.cpp 7.6 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
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: …
gslvector.hpp 1.1 KB ​ 1f61b6   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslvector.cpp 3.6 KB ​ 2793ef   16 years FrederikHeber FIX - GSLVector::Set() return value was double instead of void. …
gslmatrix.hpp 1.4 KB ​ 1f61b6   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslmatrix.cpp 7.2 KB ​ 93c8ed   16 years FrederikHeber MEMLEAK: mismatched delete/free, matrix in GSLMatrix::Transpose() was …
graph.hpp 2.9 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
graph.cpp 3.7 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.hpp 811 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.cpp 2.3 KB ​ c5f836   16 years FrederikHeber bugfix to errorLogger and some error verbosity changes. - BUGFIX: …
ellipsoid.hpp 1.2 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
ellipsoid.cpp 16.6 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
elements.db 4.4 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
element.hpp 1.9 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
element.cpp 1.6 KB ​ d5af3e   16 years FrederikHeber FIX: constructor of element now is shortened and all its member …
defs.hpp 5.0 KB ​ 5b9bba   16 years FrederikHeber Changed formating of menus and added protection to keep MenuItems from …
datacreator.hpp 5.0 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.6 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
config.hpp 4.5 KB ​ 235bed   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
config.cpp 104.0 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
builder.cpp 98.0 KB ​ aac3ef   16 years FrederikHeber FIX: Replaced memoryusageobserverunittest.hpp include by correct …
boundary.hpp 2.8 KB ​ 9473f6   16 years FrederikHeber FillBoxWithMolecule now allows boundary between filler molecules and …
boundary.cpp 50.1 KB ​ d6eb80   16 years FrederikHeber FIX: FillBoxWithMolecule() - seed of random number generator was not …
bondgraph.hpp 1.4 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
bondgraph.cpp 5.7 KB ​ 244a84   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
bond.hpp 2.0 KB ​ b9947d   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bond.cpp 3.6 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_trajectoryparticleinfo.hpp 912 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticleinfo.cpp 441 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticle.hpp 2.1 KB ​ b453f9   16 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticle.cpp 9.7 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_particleinfo.hpp 902 bytes ​ 7a1ce5   16 years Till Crueger Rebuilt AtomDescriptors using PIMPL-Idiom and added unittest for …
atom_particleinfo.cpp 620 bytes ​ d346b6   16 years Till Crueger Made all atoms register themselves with the world upon creation
atom_graphnodeinfo.hpp 1.4 KB ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnodeinfo.cpp 477 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnode.hpp 846 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom_graphnode.cpp 1.0 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_bondedparticleinfo.hpp 1012 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticleinfo.cpp 360 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticle.hpp 1.3 KB ​ 1f1b23   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_bondedparticle.cpp 5.4 KB ​ 1f1b23   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_atominfo.hpp 940 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_atominfo.cpp 257 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom.hpp 2.2 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom.cpp 8.7 KB ​ d346b6   16 years Till Crueger Made all atoms register themselves with the world upon creation
analyzer.cpp 33.7 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
analysis_correlation.hpp 5.2 KB ​ 790807   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_correlation.cpp 18.9 KB ​ 790807   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_bonds.hpp 820 bytes ​ 220cf37   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_bonds.cpp 2.4 KB ​ 220cf37   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
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