source: src@ d8c0ed

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
../
unittests 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
UIElements 0fb9f6   15 years FrederikHeber Fixes to prevent seg'faults. - …
test 273382   16 years Till Crueger Prepared interface of Vector Class for transition to VectorComposites
Patterns 033a05   16 years Till Crueger Small improvements to Observer code
Parser 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
Legacy 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
Helpers 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
Exceptions 3cdd16   16 years Till Crueger Added more Exceptions to the project to signal differen Math erorrs
Descriptors 6e97e5   16 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
Actions 6670a97   15 years FrederikHeber Change to testsuite as verbosity is now defined as (-v 3) not as …
World_calculations.hpp 595 bytes ​ 0e2a47   16 years Till Crueger Added overloaded methods for all methods in the world taking an …
World.hpp 8.2 KB ​ 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
World.cpp 7.2 KB ​ 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
version.h 98 bytes ​ f34def   16 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
verbose.hpp 1.4 KB ​ 90f680   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
verbose.cpp 2.5 KB ​ 90f680   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
vector_ops.hpp 431 bytes ​ 0a4f7f   16 years Till Crueger Made data internal data-structure of vector class private - Replaced …
vector_ops.cpp 6.9 KB ​ fa5a6a   16 years Till Crueger Added unittests for planes
vector.hpp 3.7 KB ​ fa5a6a   16 years Till Crueger Added unittests for planes
vector.cpp 18.7 KB ​ fa5a6a   16 years Till Crueger Added unittests for planes
valence.db 1.5 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
types.hpp 412 bytes ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
triangleintersectionlist.hpp 1.6 KB ​ 8db598   16 years FrederikHeber New class TriangleIntersection List and (hopefully) final fix of …
triangleintersectionlist.cpp 6.1 KB ​ 1513a74   16 years Till Crueger Declared the Vector class as single point spaces
tesselationhelpers.hpp 3.8 KB ​ 71b20e   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
tesselationhelpers.cpp 40.0 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
tesselation.hpp 16.0 KB ​ ce70970   16 years FrederikHeber FIX: Tesselation::FindStartingTriangle() returns false when no …
tesselation.cpp 230.2 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
stackclass.hpp 8.1 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
Space.hpp 420 bytes ​ 005e18   16 years Till Crueger Added const correctness to plane class and simplified interface
Space.cpp 317 bytes ​ 005e18   16 years Till Crueger Added const correctness to plane class and simplified interface
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
Plane.hpp 1.6 KB ​ fa5a6a   16 years Till Crueger Added unittests for planes
Plane.cpp 6.8 KB ​ fa5a6a   16 years Till Crueger Added unittests for planes
periodentafel.hpp 2.1 KB ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
periodentafel.cpp 13.5 KB ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
parser.hpp 4.8 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.cpp 47.8 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
orbitals.db 442 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
moleculelist.cpp 48.2 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
molecule_template.hpp 16.8 KB ​ 273382   16 years Till Crueger Prepared interface of Vector Class for transition to VectorComposites
molecule_pointcloud.cpp 2.1 KB ​ 71b20e   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_graph.cpp 63.0 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
molecule_geometry.cpp 17.6 KB ​ 673c7f   15 years FrederikHeber BUGFIX: molecule::DetermineCenterOfAll() was broken for single atom. …
molecule_fragmentation.cpp 78.1 KB ​ bab12a   15 years Till Crueger FIX: Fix of bug introduced during Vector Refactoring Testsuite now …
molecule_dynamics.cpp 34.6 KB ​ 1513a74   16 years Till Crueger Declared the Vector class as single point spaces
molecule.hpp 21.4 KB ​ 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
molecule.cpp 46.1 KB ​ bab12a   15 years Till Crueger FIX: Fix of bug introduced during Vector Refactoring Testsuite now …
memoryusageobserver.hpp 1.3 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
memoryusageobserver.cpp 2.9 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
memoryallocator.hpp 4.1 KB ​ 3e50ff   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
Makefile.am 6.6 KB ​ 5079a0   15 years FrederikHeber Actions put into libMolecuilderActions, UIElements into …
logger.hpp 752 bytes ​ aee1a3   16 years Till Crueger Made logger class use the new Singleton framework
logger.cpp 1.4 KB ​ aee1a3   16 years Till Crueger Made logger class use the new Singleton framework
log.hpp 323 bytes ​ 58ed4a   16 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
log.cpp 1.4 KB ​ 90f680   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
lists.hpp 4.1 KB ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.cpp 412 bytes ​ 46d958   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
linkedcell.hpp 2.4 KB ​ ffe885   16 years FrederikHeber BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of …
linkedcell.cpp 14.0 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
linearsystemofequations.hpp 1.1 KB ​ 1f61b6   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linearsystemofequations.cpp 3.6 KB ​ 0a4f7f   16 years Till Crueger Made data internal data-structure of vector class private - Replaced …
Line.hpp 493 bytes ​ 6f646d   16 years Till Crueger Added a line class that represents one dimensional subspaces
Line.cpp 632 bytes ​ 6f646d   16 years Till Crueger Added a line class that represents one dimensional subspaces
leastsquaremin.hpp 950 bytes ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
leastsquaremin.cpp 686 bytes ​ 0a4f7f   16 years Till Crueger Made data internal data-structure of vector class private - Replaced …
joiner.cpp 11.6 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
info.hpp 609 bytes ​ 8725ed   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
info.cpp 721 bytes ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
helpers.hpp 5.4 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
helpers.cpp 6.7 KB ​ 0fb9f6   15 years FrederikHeber Fixes to prevent seg'faults. - …
Hbonddistance.db 204 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbondangle.db 180 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
gslvector.hpp 1.8 KB ​ b11d3b   16 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
gslvector.cpp 7.7 KB ​ b11d3b   16 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
gslmatrix.hpp 1.4 KB ​ 1f61b6   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslmatrix.cpp 7.2 KB ​ 0a4f7f   16 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 3.8 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
errorlogger.hpp 807 bytes ​ ed58ad   16 years Till Crueger Made the errorLogger use the new Singleton framework
errorlogger.cpp 1.9 KB ​ 90f680   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
ellipsoid.hpp 1.2 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
ellipsoid.cpp 16.9 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
elements_db.hpp 322 bytes ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
elements_db.cpp 8.0 KB ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
elements.db 4.1 KB ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
element.hpp 2.0 KB ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
element.cpp 1.7 KB ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
defs.hpp 4.9 KB ​ b48ba6   16 years FrederikHeber Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
datacreator.hpp 5.0 KB ​ f66195   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.8 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
config.hpp 4.5 KB ​ 235bed   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
config.cpp 106.4 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
CommandLineParser.hpp 1.7 KB ​ 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
CommandLineParser.cpp 1.8 KB ​ 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
builder.cpp 115.9 KB ​ 99fcaf   15 years FrederikHeber FIX: Flag returned by ParseCommandLineOptions() needs to be heeded, …
boundary.hpp 2.8 KB ​ 775d133   16 years FrederikHeber Filling has a MaxDistance, somes changes to the Correlation Analysis. …
boundary.cpp 50.8 KB ​ b5c2d7   16 years FrederikHeber Don't exit when no starting triangle has been found. - The issue is …
bondgraph.hpp 1.6 KB ​ 97ebf8   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
bondgraph.cpp 5.9 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
bond.hpp 2.0 KB ​ b9947d   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bond.cpp 3.6 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
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 9.7 KB ​ 1513a74   16 years Till Crueger Declared the Vector class as single point spaces
atom_particleinfo.hpp 990 bytes ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
atom_particleinfo.cpp 808 bytes ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
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 1.1 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
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 ​ b8d4a3   16 years Saskia Metzler Tremolo format parser
atom_bondedparticle.cpp 5.9 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
atom_atominfo.hpp 1.0 KB ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_atominfo.cpp 553 bytes ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom.hpp 3.6 KB ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom.cpp 9.4 KB ​ 68f03d   16 years Till Crueger FIX: Memory corruption in particleInfo class
analyzer.cpp 33.9 KB ​ a67d19   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
analysis_correlation.hpp 5.2 KB ​ 58ed4a   16 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
analysis_correlation.cpp 19.3 KB ​ 1513a74   16 years Till Crueger Declared the Vector class as single point spaces
analysis_bonds.hpp 1.4 KB ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
analysis_bonds.cpp 11.0 KB ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
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