source: src@ 72e7fa

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
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Actions f9352d   15 years Till Crueger Added mechanism that deactivates undo and redo menupoint if not applicable
Descriptors 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
Exceptions 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
Helpers 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
Legacy 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
Menu f9352d   15 years Till Crueger Added mechanism that deactivates undo and redo menupoint if not applicable
Patterns adc42b   15 years Till Crueger Made the cacheable always recalculate when the owner is in the process …
test e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
UIElements 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
unittests 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
Views 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
analysis_bonds.cpp 2.4 KB ​ 220cf37   15 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_bonds.hpp 820 bytes ​ 220cf37   15 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_correlation.cpp 18.9 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
analysis_correlation.hpp 5.2 KB ​ 790807   15 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analyzer.cpp 33.7 KB ​ 49e1ae   15 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
atom.cpp 9.5 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
atom.hpp 3.6 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_atominfo.cpp 553 bytes ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_atominfo.hpp 1.0 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_bondedparticle.cpp 5.4 KB ​ 1f1b23   15 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_bondedparticle.hpp 1.3 KB ​ 1f1b23   15 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
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 ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_graphnode.hpp 846 bytes ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift 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 682 bytes ​ 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
atom_particleinfo.hpp 909 bytes ​ 46d958   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_trajectoryparticle.cpp 9.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
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 3.6 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
bond.hpp 2.0 KB ​ b9947d   15 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bondgraph.cpp 5.7 KB ​ 244a84   15 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
bondgraph.hpp 1.4 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
boundary.cpp 50.1 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
boundary.hpp 2.8 KB ​ 9473f6   15 years FrederikHeber FillBoxWithMolecule now allows boundary between filler molecules and …
builder.cpp 98.5 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
config.cpp 104.2 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
config.hpp 4.5 KB ​ 235bed   15 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
datacreator.cpp 35.6 KB ​ 1f2217   15 years Till Crueger Small fixes
datacreator.hpp 5.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
defs.hpp 5.0 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
element.cpp 1.7 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
element.hpp 2.0 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
ellipsoid.hpp 1.2 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.cpp 1.9 KB ​ ed58ad   15 years Till Crueger Made the errorLogger use the new Singleton framework
errorlogger.hpp 807 bytes ​ ed58ad   15 years Till Crueger Made the errorLogger use the new Singleton framework
graph.cpp 3.7 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
graph.hpp 2.9 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
gslmatrix.cpp 7.2 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
gslmatrix.hpp 1.4 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. …
gslvector.hpp 1.1 KB ​ 1f61b6   15 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
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 6.7 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
helpers.hpp 5.3 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
info.cpp 693 bytes ​ 8725ed   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
info.hpp 609 bytes ​ 8725ed   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
joiner.cpp 11.4 KB ​ 49e1ae   15 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
leastsquaremin.cpp 686 bytes ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
leastsquaremin.hpp 950 bytes ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
linearsystemofequations.cpp 3.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
linearsystemofequations.hpp 1.1 KB ​ 1f61b6   15 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linkedcell.cpp 9.0 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
linkedcell.hpp 2.1 KB ​ 776b64   15 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
lists.cpp 412 bytes ​ 46d958   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.hpp 4.1 KB ​ 46d958   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
log.cpp 686 bytes ​ ed58ad   15 years Till Crueger Made the errorLogger use the new Singleton framework
log.hpp 272 bytes ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
logger.cpp 1.4 KB ​ aee1a3   15 years Till Crueger Made logger class use the new Singleton framework
logger.hpp 752 bytes ​ aee1a3   15 years Till Crueger Made logger class use the new Singleton framework
Makefile.am 7.0 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
memoryallocator.hpp 4.1 KB ​ 3e50ff   15 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.cpp 2.9 KB ​ 3e50ff   15 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 45.7 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
molecule.hpp 21.2 KB ​ 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
molecule_dynamics.cpp 34.7 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
molecule_fragmentation.cpp 76.3 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
molecule_geometry.cpp 17.3 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
molecule_graph.cpp 60.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
molecule_pointcloud.cpp 2.1 KB ​ 71b20e   15 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_template.hpp 16.4 KB ​ 1c51c8   15 years Till Crueger Added methods for querying molecules using descriptors
moleculelist.cpp 46.7 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
orbitals.db 442 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 47.0 KB ​ 244a84   15 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
parser.hpp 4.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 11.0 KB ​ 745a85   15 years Till Crueger Fixed memory leak in periodentafel
periodentafel.hpp 1.8 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
Plane.cpp 5.5 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
Plane.hpp 969 bytes ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
SingleVector.cpp 17.0 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
SingleVector.hpp 3.1 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
stackclass.hpp 8.0 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
tesselation.cpp 211.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
tesselation.hpp 15.0 KB ​ 244a84   15 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselationhelpers.cpp 40.5 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
tesselationhelpers.hpp 3.8 KB ​ 71b20e   15 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
types.hpp 412 bytes ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 26.4 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
vector.hpp 4.1 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
vector_ops.cpp 7.0 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
vector_ops.hpp 431 bytes ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
verbose.cpp 2.2 KB ​ 8725ed   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
verbose.hpp 1.4 KB ​ 89f768   15 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
version.h 98 bytes ​ f34def   15 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
World.cpp 6.3 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
World.hpp 7.3 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
World_calculations.hpp 595 bytes ​ 0e2a47   15 years Till Crueger Added overloaded methods for all methods in the world taking an …
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