source: src@ 3c349b

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
../
test 46ea3b   15 years FrederikHeber Test code is moved to its own source subdirectory: test. - …
unittests 2aeefd   15 years FrederikHeber Removed libmolecuilder linking from unit tests where only some few …
analysis_correlation.cpp 6.2 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
analysis_correlation.hpp 4.3 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
analyzer.cpp 33.5 KB ​ ad37ab   15 years FrederikHeber analyzer.cpp and boundary.cpp refactored. - ticket #39 is done with …
atom.cpp 8.5 KB ​ 70ff32   15 years FrederikHeber Begun with ticket #4 (shorten constructors) on class atom and class …
atom.hpp 2.2 KB ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_atominfo.cpp 257 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_atominfo.hpp 940 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticle.cpp 5.1 KB ​ b70721   15 years FrederikHeber New class BondGraph. - BondGraph parses a file containing bond …
atom_bondedparticle.hpp 1.2 KB ​ b70721   15 years FrederikHeber New class BondGraph. - BondGraph parses a file containing bond …
atom_bondedparticleinfo.cpp 360 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticleinfo.hpp 1012 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnode.cpp 1.0 KB ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnode.hpp 872 bytes ​ 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_graphnodeinfo.hpp 1.4 KB ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_particleinfo.cpp 576 bytes ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_particleinfo.hpp 878 bytes ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticle.cpp 9.6 KB ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticle.hpp 2.1 KB ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticleinfo.cpp 441 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticleinfo.hpp 912 bytes ​ 6b919f8   15 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
bond.cpp 3.1 KB ​ fb73b8   15 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
bond.hpp 1.9 KB ​ fb73b8   15 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
bondgraph.cpp 5.6 KB ​ 3c349b   15 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
bondgraph.hpp 1.5 KB ​ 3c349b   15 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
boundary.cpp 48.9 KB ​ 3c349b   15 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
boundary.hpp 2.9 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
builder.cpp 95.3 KB ​ ae38fb   15 years FrederikHeber Fixing not created adjacency list, partially fixing subgraph …
config.cpp 92.2 KB ​ 3c349b   15 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
config.hpp 4.1 KB ​ fa649a   15 years FrederikHeber Small changes. - VolumeOfConvexEnvelope() - setprecision corrected - …
datacreator.cpp 35.4 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.hpp 5.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
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 1.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.5 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
ellipsoid.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
graph.cpp 3.7 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
graph.hpp 3.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
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 5.8 KB ​ c144ed2   15 years FrederikHeber flip() is now templated. Signed-off-by: Frederik Heber …
helpers.hpp 4.3 KB ​ 3c349b   15 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
joiner.cpp 11.2 KB ​ 29812d   15 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
leastsquaremin.cpp 684 bytes ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
leastsquaremin.hpp 944 bytes ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linkedcell.cpp 8.8 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linkedcell.hpp 2.1 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
lists.hpp 3.7 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
Makefile.am 2.0 KB ​ b70721   15 years FrederikHeber New class BondGraph. - BondGraph parses a file containing bond …
memoryallocator.hpp 4.0 KB ​ 7218f8   15 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
memoryusageobserver.cpp 2.8 KB ​ 7218f8   15 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
memoryusageobserver.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 43.6 KB ​ 7218f8   15 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
molecule.hpp 20.7 KB ​ fa649a   15 years FrederikHeber Small changes. - VolumeOfConvexEnvelope() - setprecision corrected - …
molecule_dynamics.cpp 34.3 KB ​ 7218f8   15 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
molecule_fragmentation.cpp 76.3 KB ​ 3c349b   15 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
molecule_geometry.cpp 17.6 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
molecule_graph.cpp 59.7 KB ​ 3c349b   15 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
molecule_pointcloud.cpp 1.8 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
molecule_template.hpp 16.3 KB ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
moleculelist.cpp 39.7 KB ​ ae38fb   15 years FrederikHeber Fixing not created adjacency list, partially fixing subgraph …
orbitals.db 442 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 45.4 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.hpp 4.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 9.8 KB ​ fb73b8   15 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
periodentafel.hpp 1.4 KB ​ fb73b8   15 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
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 7.9 KB ​ 7218f8   15 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
tesselation.cpp 155.4 KB ​ c0f6c6   15 years FrederikHeber Refactored tesselationhelpers.cpp with respect to ticket #38 (make …
tesselation.hpp 11.3 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
tesselationhelpers.cpp 36.0 KB ​ c0f6c6   15 years FrederikHeber Refactored tesselationhelpers.cpp with respect to ticket #38 (make …
tesselationhelpers.hpp 3.7 KB ​ c0f6c6   15 years FrederikHeber Refactored tesselationhelpers.cpp with respect to ticket #38 (make …
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 38.8 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
vector.hpp 4.3 KB ​ fb73b8   15 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
verbose.cpp 1.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
verbose.hpp 1.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
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