source: src@ b8c9d8

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 e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
unittests 6056f1   15 years FrederikHeber FIX: AnalysisBondsUnitTests has been broken due to Z of carbon same as …
analysis_bonds.cpp 11.0 KB ​ fe238c   15 years FrederikHeber Enhanced CountHydrogenBridgeBonds() a bit. - new functions …
analysis_bonds.hpp 1.3 KB ​ 388049   15 years FrederikHeber Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
analysis_correlation.cpp 19.4 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
analysis_correlation.hpp 5.2 KB ​ 58ed4a   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
analyzer.cpp 33.9 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
atom.cpp 8.6 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom.hpp 2.2 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
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 5.5 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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 1.1 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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 678 bytes ​ a3696f   15 years FrederikHeber ofstream operators now check for Name being NULL and print NULL in …
atom_particleinfo.hpp 878 bytes ​ b453f9   15 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticle.cpp 9.7 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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 ​ 58ed4a   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
bond.hpp 2.0 KB ​ b9947d   15 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bondgraph.cpp 5.9 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
bondgraph.hpp 1.6 KB ​ 388049   15 years FrederikHeber Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
boundary.cpp 51.3 KB ​ b5c2d7   15 years FrederikHeber Don't exit when no starting triangle has been found. - The issue is …
boundary.hpp 2.8 KB ​ 775d133   15 years FrederikHeber Filling has a MaxDistance, somes changes to the Correlation Analysis. …
builder.cpp 122.2 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
config.cpp 102.1 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
config.hpp 4.4 KB ​ 568be7   15 years FrederikHeber Added config::SavePDB() and config::SaveMPQC(). - note: for CODICE we …
datacreator.cpp 35.8 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
datacreator.hpp 5.0 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
defs.hpp 4.8 KB ​ b48ba6   15 years FrederikHeber Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
element.cpp 1.5 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
element.hpp 1.9 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 17.0 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
ellipsoid.hpp 1.2 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.cpp 2.3 KB ​ 90f680   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
errorlogger.hpp 811 bytes ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
graph.cpp 3.8 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
graph.hpp 2.9 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
gslmatrix.cpp 7.2 KB ​ 865272f   15 years FrederikHeber Added Determinant() function to class GSLMatrix. - new function …
gslmatrix.hpp 1.4 KB ​ 1f61b6   15 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslvector.cpp 7.7 KB ​ b11d3b   15 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
gslvector.hpp 1.8 KB ​ b11d3b   15 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
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 7.6 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
helpers.hpp 5.2 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
info.cpp 721 bytes ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
info.hpp 609 bytes ​ 8725ed   15 years FrederikHeber New Info class that contains a global verbosity level, increased per …
joiner.cpp 11.6 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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. …
linearsystemofequations.cpp 3.6 KB ​ f60610   15 years FrederikHeber Wrapper class for gsl_linalg along with working Unit test. - new …
linearsystemofequations.hpp 1.1 KB ​ 1f61b6   15 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linkedcell.cpp 14.0 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
linkedcell.hpp 2.4 KB ​ ffe885   15 years FrederikHeber BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of …
lists.hpp 3.7 KB ​ 266237   15 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
log.cpp 1.4 KB ​ 90f680   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
log.hpp 323 bytes ​ 58ed4a   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
logger.cpp 1.7 KB ​ 89f768   15 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
logger.hpp 756 bytes ​ 06c7a3   15 years Saskia Metzler Ticket 43 Create a logging class The verbosity level can now be …
Makefile.am 3.0 KB ​ b34306   15 years FrederikHeber singleton class World introduced, contains only cell_size from class …
memoryallocator.hpp 4.1 KB ​ 3e50ff   15 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.cpp 2.9 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
memoryusageobserver.hpp 1.3 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 44.6 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
molecule.hpp 20.1 KB ​ 8ab0407   15 years FrederikHeber molecule::StoreAdjacencyToFile() and molecule::StoreBondsToFile() now …
molecule_dynamics.cpp 35.0 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
molecule_fragmentation.cpp 78.0 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
molecule_geometry.cpp 18.2 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
molecule_graph.cpp 62.7 KB ​ e5ad5c   15 years FrederikHeber BUGFIX: BondGraphUnitTest was not working. Changes: - atoms are now …
molecule_pointcloud.cpp 2.1 KB ​ 71b20e   15 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_template.hpp 16.3 KB ​ e138de   15 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
moleculelist.cpp 45.6 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
orbitals.db 442 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 47.5 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
parser.hpp 4.8 KB ​ f66195   15 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 10.1 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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 8.1 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
tesselation.cpp 232.0 KB ​ b1a6d8   15 years FrederikHeber BUGFIX in Tesselation::FindThirdPointForTesselation() - ThirdPoint of …
tesselation.hpp 16.0 KB ​ ce70970   15 years FrederikHeber FIX: Tesselation::FindStartingTriangle() returns false when no …
tesselationhelpers.cpp 41.2 KB ​ 299554   15 years FrederikHeber Changed verbosity of "sum of angle"-warning in …
tesselationhelpers.hpp 3.8 KB ​ 71b20e   15 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
triangleintersectionlist.cpp 6.1 KB ​ bc84ffc   15 years FrederikHeber Made some remaining cout's "info Log() << Verbose(.)"'s ... - changes …
triangleintersectionlist.hpp 1.6 KB ​ 8db598   15 years FrederikHeber New class TriangleIntersection List and (hopefully) final fix of …
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 40.3 KB ​ a67d19   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
vector.hpp 4.1 KB ​ 821907   15 years FrederikHeber Added Vector Copy constructors, Vector::GetDistanceVectorToPlane() and …
verbose.cpp 2.5 KB ​ 90f680   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
verbose.hpp 1.4 KB ​ 90f680   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
version.h 98 bytes ​ f34def   15 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
World.cpp 1.4 KB ​ fd179f   15 years FrederikHeber FIX: cell_size in World has not been set to a default size, i.e. has …
World.hpp 772 bytes ​ 046783   15 years FrederikHeber Default molecule name can be set via command line, BUGFIX: …
  • Property mode set to 040000
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