source: src@ 5d1611

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
../
Views ef81b0   15 years Till Crueger Improved documentation for menu framework.
unittests e3c8b4   15 years Till Crueger Added data structure to allow caching of derived values
UIElements 2ededc2   15 years Till Crueger Added possibility to query doubles and vectors using dialogs.
test e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
Patterns 314ff6   15 years Till Crueger Assigned best priority to cached values.
Menu 7c6f73   15 years Till Crueger Transitioned EditMoleculesMenu to new menu structure
Actions 520c8b   15 years Till Crueger Moved method to rename molecules to a seperate Action
World.hpp 1.0 KB ​ 5d1611   15 years Till Crueger Started development of World Class
World.cpp 1.5 KB ​ 5d1611   15 years Till Crueger Started development of World Class
version.h 98 bytes ​ f34def   15 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
verbose.hpp 1.4 KB ​ 89f768   15 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
verbose.cpp 2.2 KB ​ 8725ed   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
vector.hpp 4.0 KB ​ 2ededc2   15 years Till Crueger Added possibility to query doubles and vectors using dialogs.
vector.cpp 38.9 KB ​ 2ededc2   15 years Till Crueger Added possibility to query doubles and vectors using dialogs.
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
tesselationhelpers.hpp 3.8 KB ​ 71b20e   15 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
tesselationhelpers.cpp 40.4 KB ​ fc9992   15 years FrederikHeber Small fixes to make checks working again. - Tesselations tests 13 and …
tesselation.hpp 15.0 KB ​ 244a84   15 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselation.cpp 210.5 KB ​ 244a84   15 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
stackclass.hpp 8.0 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
periodentafel.hpp 1.4 KB ​ fb73b8   15 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
periodentafel.cpp 9.9 KB ​ 49e1ae   15 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
parser.hpp 4.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.cpp 47.0 KB ​ 244a84   15 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
orbitals.db 442 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
moleculelist.cpp 46.5 KB ​ 520c8b   15 years Till Crueger Moved method to rename molecules to a seperate Action
molecule_template.hpp 16.3 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
molecule_pointcloud.cpp 2.1 KB ​ 71b20e   15 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_graph.cpp 60.6 KB ​ 1f1b23   15 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
molecule_geometry.cpp 17.6 KB ​ 3930eb   15 years FrederikHeber Smaller fixes. - analysis_correlation.cpp: Info objects created at …
molecule_fragmentation.cpp 76.3 KB ​ 49e1ae   15 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
molecule_dynamics.cpp 34.6 KB ​ ebe4d6   15 years FrederikHeber BUGFIX - molecule::MinimiseConstrainedPotential() OldPotential was …
molecule.hpp 20.8 KB ​ ac9b56   15 years Till Crueger Added simple way to retrieve formula of a molecule using caching
molecule.cpp 45.0 KB ​ f721c6   15 years Till Crueger Made more methods of the molecule observable
menu.hpp 1.4 KB ​ aab2b1   15 years Till Crueger Removed some unessecary methods from oldMenu
menu.cpp 42.8 KB ​ 8927ae   15 years Till Crueger Made embeddMolecules menu-point use the new dialog framework
memoryusageobserver.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
memoryusageobserver.cpp 2.9 KB ​ 3e50ff   15 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryallocator.hpp 4.1 KB ​ 3e50ff   15 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
Makefile.am 4.5 KB ​ 5d1611   15 years Till Crueger Started development of World Class
logger.hpp 756 bytes ​ 06c7a3   15 years Saskia Metzler Ticket 43 Create a logging class The verbosity level can now be …
logger.cpp 1.7 KB ​ 89f768   15 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
log.hpp 272 bytes ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
log.cpp 689 bytes ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
lists.hpp 3.7 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
linkedcell.hpp 2.1 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linkedcell.cpp 8.9 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
linearsystemofequations.hpp 1.1 KB ​ 1f61b6   15 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linearsystemofequations.cpp 3.6 KB ​ f60610   15 years FrederikHeber Wrapper class for gsl_linalg along with working Unit test. - new …
leastsquaremin.hpp 944 bytes ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
leastsquaremin.cpp 684 bytes ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
joiner.cpp 11.4 KB ​ 49e1ae   15 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
info.hpp 609 bytes ​ 8725ed   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
info.cpp 693 bytes ​ 8725ed   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
helpers.hpp 5.1 KB ​ 76102e   15 years FrederikHeber Rather use parameter passing by value instead of reference. - We …
helpers.cpp 7.6 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
Hbonddistance.db 204 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbondangle.db 180 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
gslvector.hpp 1.1 KB ​ 1f61b6   15 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslvector.cpp 3.6 KB ​ 2793ef   15 years FrederikHeber FIX - GSLVector::Set() return value was double instead of void. …
gslmatrix.hpp 1.4 KB ​ 1f61b6   15 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslmatrix.cpp 7.2 KB ​ 865272f   15 years FrederikHeber Added Determinant() function to class GSLMatrix. - new function …
graph.hpp 2.9 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
graph.cpp 3.7 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.hpp 811 bytes ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.cpp 2.3 KB ​ c5f836   15 years FrederikHeber bugfix to errorLogger and some error verbosity changes. - BUGFIX: …
ellipsoid.hpp 1.2 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
ellipsoid.cpp 16.6 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
element.hpp 1.9 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
element.cpp 1.5 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
defs.hpp 5.0 KB ​ 5b9bba   15 years FrederikHeber Changed formating of menus and added protection to keep MenuItems from …
datacreator.hpp 5.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.6 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
config.hpp 4.5 KB ​ 235bed   15 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
config.cpp 104.0 KB ​ 49e1ae   15 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
builder.cpp 98.5 KB ​ bfce50   15 years Till Crueger Moved method to rename molecules to a seperate Action
boundary.hpp 2.8 KB ​ 9473f6   15 years FrederikHeber FillBoxWithMolecule now allows boundary between filler molecules and …
boundary.cpp 50.1 KB ​ d6eb80   15 years FrederikHeber FIX: FillBoxWithMolecule() - seed of random number generator was not …
bondgraph.hpp 1.4 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
bondgraph.cpp 5.7 KB ​ 244a84   15 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
bond.hpp 2.0 KB ​ b9947d   15 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bond.cpp 3.6 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_trajectoryparticleinfo.hpp 912 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticleinfo.cpp 441 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticle.hpp 2.1 KB ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticle.cpp 9.7 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_particleinfo.hpp 878 bytes ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_particleinfo.cpp 576 bytes ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_graphnodeinfo.hpp 1.4 KB ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnodeinfo.cpp 477 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnode.hpp 846 bytes ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom_graphnode.cpp 1.0 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_bondedparticleinfo.hpp 1012 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticleinfo.cpp 360 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticle.hpp 1.3 KB ​ 1f1b23   15 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_bondedparticle.cpp 5.4 KB ​ 1f1b23   15 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_atominfo.hpp 940 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_atominfo.cpp 257 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom.hpp 2.2 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom.cpp 8.6 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
analyzer.cpp 33.7 KB ​ 49e1ae   15 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
analysis_correlation.hpp 5.2 KB ​ 790807   15 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_correlation.cpp 18.9 KB ​ 790807   15 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_bonds.hpp 820 bytes ​ 220cf37   15 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_bonds.cpp 2.4 KB ​ 220cf37   15 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
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