source: src@ 936a02

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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unittests 9d4ff35   13 years FrederikHeber Reduced library dependencies of RandomNumbers and BoxUnitTest.
UIElements 4269ca   13 years FrederikHeber FIX: Some Qt includes were not style-consistent.
Thermostats ab26c3   13 years FrederikHeber Moved ThermoStatContainer to folder src/Thermostats.
Tesselation 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Shapes f6ba43   13 years FrederikHeber Many smaller changes to CreateMicelleAction to get it fully working …
RandomNumbers 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Parser c2808e   13 years FrederikHeber FormatParser< xyz >::save() now uses numeric_limits<size_t>.
Helpers 46bba0   13 years FrederikHeber FIX: Removed versioning info from some convenience libraries.
Graph 42c9e2   13 years FrederikHeber FIX: getKeys() and getValues() are now simply internal functions of …
Fragmentation 262ecc   13 years FrederikHeber DISTCHECKFIX: Forgotten .hpp files included.
Element 936a02   13 years FrederikHeber Creating data dir for bondtables, databases, and molecules. - Moved …
Dynamics ab26c3   13 years FrederikHeber Moved ThermoStatContainer to folder src/Thermostats.
documentation 936a02   13 years FrederikHeber Creating data dir for bondtables, databases, and molecules. - Moved …
Descriptors 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Bond 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Analysis 46bba0   13 years FrederikHeber FIX: Removed versioning info from some convenience libraries.
Actions 12facf   13 years FrederikHeber Removed now obsolete Pythontest including regression test. - as …
WorldTime.hpp 1.9 KB ​ ce7fdc   13 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
WorldTime.cpp 772 bytes ​ 6bb605   14 years FrederikHeber Worldtime now has static CurrentTime and static (inline) …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 15.5 KB ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.cpp 24.8 KB ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
version.h 103 bytes ​ 5f8660a   14 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
types.hpp 482 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
PointCloudAdaptor.hpp 2.0 KB ​ d127c8   13 years FrederikHeber Moved modules related to Tesselation into own source subfolder. - …
MoleculeListClass.hpp 1.6 KB ​ babcc1   13 years FrederikHeber MoleculeListClass::OutputConfigForListOfFragments() now uses …
moleculelist.cpp 22.9 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   13 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
MoleculeLeafClass.cpp 9.3 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
molecule_graph.cpp 13.4 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
molecule_geometry.cpp 17.5 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
molecule.hpp 7.6 KB ​ 07a47e   13 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
molecule.cpp 38.3 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Makefile.am 12.7 KB ​ 936a02   13 years FrederikHeber Creating data dir for bondtables, databases, and molecules. - Moved …
linkedcell.hpp 2.7 KB ​ 3738f0   14 years FrederikHeber Moved molecule::CreateAdjacencyList over to class BondGraph. to make …
linkedcell.cpp 11.3 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
IPointCloud.hpp 670 bytes ​ caa06ef   14 years FrederikHeber Added name to PointCloudAdaptor, set by constructor. - name is used …
Formula.hpp 4.1 KB ​ e5c233   13 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
Formula.cpp 14.9 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
config.hpp 483 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.1 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
cleanUp.hpp 354 bytes ​ 567357   13 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
cleanUp.cpp 4.4 KB ​ dfef3f   13 years FrederikHeber FIX: empty states Action::success and ::failure are now managed by …
builder_init.hpp 329 bytes ​ b5d38d   13 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
builder_init.cpp 3.9 KB ​ b5d38d   13 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
builder.cpp 742 bytes ​ b5d38d   13 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
Box.hpp 3.4 KB ​ 025048   13 years FrederikHeber Enhanced Box::periodicDistanceSquared() by an internal_explode(). - …
Box.cpp 8.1 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
AtomSet.hpp 5.4 KB ​ 8009ce   14 years FrederikHeber Rewrote OutputTemperature into a functor in Dynamics/ - formerly …
AtomicInfo.hpp 770 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomicInfo.cpp 1.7 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
atom_particleinfo.hpp 1.4 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_particleinfo.cpp 1.3 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_observable.hpp 1.0 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_observable.cpp 863 bytes ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_graphnodeinfo.hpp 1.4 KB ​ d74077   14 years FrederikHeber Member variable Vector and element of class atom are now private. - …
atom_graphnodeinfo.cpp 758 bytes ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_graphnode.hpp 913 bytes ​ f9183b   14 years FrederikHeber BUGFIX: graph info per bond is now output nicely. - added operator<< …
atom_graphnode.cpp 1.4 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
atom_bondedparticleinfo.hpp 2.7 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticleinfo.cpp 2.3 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticle.hpp 1.7 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticle.cpp 10.4 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
atom_atominfo.hpp 7.9 KB ​ 35a25a   13 years FrederikHeber AtomInfo does not store ref to element anymore but only atomic number. …
atom_atominfo.cpp 19.8 KB ​ 13c969   13 years FrederikHeber FIX: atominfo::getType() does not care whether element exists. - …
atom.hpp 8.4 KB ​ 9011c1   13 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
atom.cpp 9.0 KB ​ 9011c1   13 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
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