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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Views 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
unittests 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
UIElements 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
test e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
Patterns adc42b   15 years Till Crueger Made the cacheable always recalculate when the owner is in the process …
Menu f9352d   15 years Till Crueger Added mechanism that deactivates undo and redo menupoint if not applicable
Legacy 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 …
Exceptions 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
Descriptors 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
Actions f9352d   15 years Till Crueger Added mechanism that deactivates undo and redo menupoint if not applicable
World_calculations.hpp 595 bytes ​ 0e2a47   15 years Till Crueger Added overloaded methods for all methods in the world taking an …
World.hpp 7.3 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
World.cpp 6.3 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
version.h 98 bytes ​ f34def   15 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   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
vector_ops.hpp 431 bytes ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
vector_ops.cpp 7.0 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
vector.hpp 4.1 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
vector.cpp 26.4 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
types.hpp 412 bytes ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
tesselationhelpers.hpp 3.8 KB ​ 71b20e   15 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
tesselationhelpers.cpp 40.5 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 …
tesselation.cpp 211.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
stackclass.hpp 8.0 KB ​ 717e0c   15 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
SingleVector.hpp 3.1 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
SingleVector.cpp 17.0 KB ​ 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 …
Plane.hpp 969 bytes ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
Plane.cpp 5.5 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
periodentafel.hpp 1.8 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
periodentafel.cpp 11.0 KB ​ 745a85   15 years Till Crueger Fixed memory leak in periodentafel
parser.hpp 4.8 KB ​ f66195   16 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 46.7 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
molecule_template.hpp 16.4 KB ​ 1c51c8   15 years Till Crueger Added methods for querying molecules using descriptors
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 ​ 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_fragmentation.cpp 76.3 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
molecule_dynamics.cpp 34.7 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.cpp 45.7 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
memoryusageobserver.hpp 1.3 KB ​ f66195   16 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 7.0 KB ​ 72e7fa   15 years Till Crueger Started work on the VectorComposites
logger.hpp 752 bytes ​ aee1a3   15 years Till Crueger Made logger class use the new Singleton framework
logger.cpp 1.4 KB ​ aee1a3   15 years Till Crueger Made logger class use the new Singleton framework
log.hpp 272 bytes ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
log.cpp 686 bytes ​ ed58ad   15 years Till Crueger Made the errorLogger use the new Singleton framework
lists.hpp 4.1 KB ​ 46d958   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.cpp 412 bytes ​ 46d958   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
linkedcell.hpp 2.1 KB ​ 776b64   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linkedcell.cpp 9.0 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 …
linearsystemofequations.cpp 3.6 KB ​ 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
leastsquaremin.cpp 686 bytes ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
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 5.3 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
helpers.cpp 6.7 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
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 ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
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 807 bytes ​ ed58ad   15 years Till Crueger Made the errorLogger use the new Singleton framework
errorlogger.cpp 1.9 KB ​ ed58ad   15 years Till Crueger Made the errorLogger use the new Singleton framework
ellipsoid.hpp 1.2 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
ellipsoid.cpp 16.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
element.hpp 2.0 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
defs.hpp 5.0 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
datacreator.hpp 5.0 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.6 KB ​ 1f2217   15 years Till Crueger Small fixes
config.hpp 4.5 KB ​ 235bed   15 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
config.cpp 104.2 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
builder.cpp 98.5 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 …
boundary.cpp 50.1 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
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   15 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   15 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 9.6 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
atom_particleinfo.hpp 909 bytes ​ 46d958   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_particleinfo.cpp 682 bytes ​ 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
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   15 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   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 1.0 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.hpp 3.6 KB ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom.cpp 9.5 KB ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
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 ​ 0a4f7f   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
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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