source: src@ 957c42

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
../
Actions b54ac8   16 years Till Crueger Added templates that allow arbitrary calculations on atoms to be …
Descriptors f16a4b   16 years Till Crueger Added Descriptor that allows querying of atoms by their type
Legacy f16a4b   16 years Till Crueger Added Descriptor that allows querying of atoms by their type
Menu 7c6f73   16 years Till Crueger Transitioned EditMoleculesMenu to new menu structure
Patterns 50fc88c   16 years Till Crueger Made the Observer RAII-Pattern more secure.
test e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
UIElements 0188ea   16 years Till Crueger Added a progress indicator for the text menu
unittests 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
Views ef81b0   16 years Till Crueger Improved documentation for menu framework.
analysis_bonds.cpp 2.4 KB ​ 220cf37   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_bonds.hpp 820 bytes ​ 220cf37   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_correlation.cpp 18.9 KB ​ 790807   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_correlation.hpp 5.2 KB ​ 790807   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analyzer.cpp 33.7 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
atom.cpp 9.2 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom.hpp 3.3 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_atominfo.cpp 528 bytes ​ f16a4b   16 years Till Crueger Added Descriptor that allows querying of atoms by their type
atom_atominfo.hpp 1011 bytes ​ f16a4b   16 years Till Crueger Added Descriptor that allows querying of atoms by their type
atom_bondedparticle.cpp 5.4 KB ​ 1f1b23   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_bondedparticle.hpp 1.3 KB ​ 1f1b23   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_bondedparticleinfo.cpp 360 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticleinfo.hpp 1012 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnode.cpp 1.0 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_graphnode.hpp 846 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom_graphnodeinfo.cpp 477 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnodeinfo.hpp 1.4 KB ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_particleinfo.cpp 682 bytes ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_particleinfo.hpp 909 bytes ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_trajectoryparticle.cpp 9.7 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_trajectoryparticle.hpp 2.1 KB ​ b453f9   16 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticleinfo.cpp 441 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticleinfo.hpp 912 bytes ​ 6b919f8   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
bond.cpp 3.6 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
bond.hpp 2.0 KB ​ b9947d   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bondgraph.cpp 5.7 KB ​ 244a84   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
bondgraph.hpp 1.4 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
boundary.cpp 50.1 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
boundary.hpp 2.8 KB ​ 9473f6   16 years FrederikHeber FillBoxWithMolecule now allows boundary between filler molecules and …
builder.cpp 98.1 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
config.cpp 104.1 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
config.hpp 4.5 KB ​ 235bed   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
datacreator.cpp 35.6 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
datacreator.hpp 5.0 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
defs.hpp 5.0 KB ​ 5b9bba   16 years FrederikHeber Changed formating of menus and added protection to keep MenuItems from …
element.cpp 1.5 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
element.hpp 1.9 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
elements.db 4.4 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.6 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
ellipsoid.hpp 1.2 KB ​ 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: …
errorlogger.hpp 811 bytes ​ 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 …
graph.hpp 2.9 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
gslmatrix.cpp 7.2 KB ​ 865272f   16 years FrederikHeber Added Determinant() function to class GSLMatrix. - new function …
gslmatrix.hpp 1.4 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. …
gslvector.hpp 1.1 KB ​ 1f61b6   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
Hbondangle.db 180 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbonddistance.db 204 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
helpers.cpp 7.6 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
helpers.hpp 5.1 KB ​ 7dad10   16 years Till Crueger Added a special class of Actions that take some time.
info.cpp 693 bytes ​ 8725ed   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
info.hpp 609 bytes ​ 8725ed   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
joiner.cpp 11.4 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
leastsquaremin.cpp 684 bytes ​ 776b64   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
leastsquaremin.hpp 944 bytes ​ 776b64   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linearsystemofequations.cpp 3.6 KB ​ f60610   16 years FrederikHeber Wrapper class for gsl_linalg along with working Unit test. - new …
linearsystemofequations.hpp 1.1 KB ​ 1f61b6   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linkedcell.cpp 8.9 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
linkedcell.hpp 2.1 KB ​ 776b64   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
lists.cpp 412 bytes ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.hpp 4.1 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
log.cpp 689 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
log.hpp 272 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
logger.cpp 1.7 KB ​ 89f768   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
logger.hpp 756 bytes ​ 06c7a3   16 years Saskia Metzler Ticket 43 Create a logging class The verbosity level can now be …
Makefile.am 5.4 KB ​ d2dbac0   16 years Till Crueger moved Iterators for the World to a seperate file
memoryallocator.hpp 4.1 KB ​ 3e50ff   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.cpp 2.9 KB ​ 3e50ff   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.hpp 1.3 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 45.1 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
molecule.hpp 20.8 KB ​ ac9b56   16 years Till Crueger Added simple way to retrieve formula of a molecule using caching
molecule_dynamics.cpp 34.6 KB ​ ebe4d6   16 years FrederikHeber BUGFIX - molecule::MinimiseConstrainedPotential() OldPotential was …
molecule_fragmentation.cpp 76.3 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
molecule_geometry.cpp 17.6 KB ​ 3930eb   16 years FrederikHeber Smaller fixes. - analysis_correlation.cpp: Info objects created at …
molecule_graph.cpp 60.6 KB ​ 1f1b23   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
molecule_pointcloud.cpp 2.1 KB ​ 71b20e   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_template.hpp 16.3 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
moleculelist.cpp 46.5 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
orbitals.db 442 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 47.0 KB ​ 244a84   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
parser.hpp 4.8 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 9.9 KB ​ 49e1ae   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
periodentafel.hpp 1.4 KB ​ fb73b8   16 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
stackclass.hpp 8.0 KB ​ 717e0c   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
tesselation.cpp 210.5 KB ​ 244a84   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselation.hpp 15.0 KB ​ 244a84   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselationhelpers.cpp 40.4 KB ​ fc9992   16 years FrederikHeber Small fixes to make checks working again. - Tesselations tests 13 and …
tesselationhelpers.hpp 3.8 KB ​ 71b20e   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
valence.db 1.5 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 38.9 KB ​ 2ededc2   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
vector.hpp 4.0 KB ​ 2ededc2   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
verbose.cpp 2.2 KB ​ 8725ed   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
verbose.hpp 1.4 KB ​ 89f768   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
version.h 98 bytes ​ f34def   16 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
World.cpp 4.5 KB ​ 244d26   16 years Till Crueger Removed unittest files from the documentation
World.hpp 6.5 KB ​ d2dbac0   16 years Till Crueger moved Iterators for the World to a seperate file
World_calculations.hpp 595 bytes ​ 0e2a47   16 years Till Crueger Added overloaded methods for all methods in the world taking an …
WorldIterators.cpp 1.7 KB ​ d2dbac0   16 years Till Crueger moved Iterators for the World to a seperate file
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