source: src@ d44d7b

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
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unittests 9d4ff35   14 years FrederikHeber Reduced library dependencies of RandomNumbers and BoxUnitTest.
UIElements e5cec4   14 years FrederikHeber Removed macro bnv_have_qt, replaced by pkg-config info. - executables …
Thermostats ab26c3   14 years FrederikHeber Moved ThermoStatContainer to folder src/Thermostats.
Tesselation 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Shapes f6ba43   14 years FrederikHeber Many smaller changes to CreateMicelleAction to get it fully working …
RandomNumbers 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Parser c2808e   14 years FrederikHeber FormatParser< xyz >::save() now uses numeric_limits<size_t>.
Helpers 46bba0   14 years FrederikHeber FIX: Removed versioning info from some convenience libraries.
Graph 42c9e2   14 years FrederikHeber FIX: getKeys() and getValues() are now simply internal functions of …
Fragmentation 262ecc   14 years FrederikHeber DISTCHECKFIX: Forgotten .hpp files included.
Element 46bba0   14 years FrederikHeber FIX: Removed versioning info from some convenience libraries.
Dynamics ab26c3   14 years FrederikHeber Moved ThermoStatContainer to folder src/Thermostats.
documentation 6bdba0   14 years FrederikHeber DISTCHECKFIX: all .dox files are now given as EXTRA_DIST. - otherwise …
Descriptors 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Bond 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Analysis 46bba0   14 years FrederikHeber FIX: Removed versioning info from some convenience libraries.
Actions d44d7b   14 years FrederikHeber Dstor of Action now unregisters itself and its Options in Action- and …
WorldTime.hpp 1.9 KB ​ ce7fdc   14 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
WorldTime.cpp 772 bytes ​ 6bb605   15 years FrederikHeber Worldtime now has static CurrentTime and static (inline) …
World_calculations.hpp 745 bytes ​ ce7fdc   14 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
World.hpp 15.5 KB ​ ce7fdc   14 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
World.cpp 24.8 KB ​ ab26c3   14 years FrederikHeber Moved ThermoStatContainer to folder src/Thermostats.
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
PointCloudAdaptor.hpp 2.0 KB ​ d127c8   14 years FrederikHeber Moved modules related to Tesselation into own source subfolder. - …
MoleculeListClass.hpp 1.6 KB ​ babcc1   14 years FrederikHeber MoleculeListClass::OutputConfigForListOfFragments() now uses …
moleculelist.cpp 22.9 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   14 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
MoleculeLeafClass.cpp 9.3 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
molecule_graph.cpp 13.4 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
molecule_geometry.cpp 17.5 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
molecule.hpp 7.6 KB ​ 07a47e   14 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
molecule.cpp 38.3 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Makefile.am 12.2 KB ​ 2d31e1   14 years FrederikHeber Python tests are now launched via small script run.in. - this is …
linkedcell.hpp 2.7 KB ​ 3738f0   15 years FrederikHeber Moved molecule::CreateAdjacencyList over to class BondGraph. to make …
linkedcell.cpp 11.3 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
IPointCloud.hpp 670 bytes ​ caa06ef   15 years FrederikHeber Added name to PointCloudAdaptor, set by constructor. - name is used …
Formula.hpp 4.1 KB ​ e5c233   14 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
Formula.cpp 14.9 KB ​ 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.1 KB ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
builder_init.hpp 418 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
builder_init.cpp 7.5 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
builder.cpp 719 bytes ​ 750cff   14 years FrederikHeber HUGE: Update on documenation. - a general skeleton of the …
Box.hpp 3.4 KB ​ 025048   14 years FrederikHeber Enhanced Box::periodicDistanceSquared() by an internal_explode(). - …
Box.cpp 8.1 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
AtomSet.hpp 5.4 KB ​ 8009ce   15 years FrederikHeber Rewrote OutputTemperature into a functor in Dynamics/ - formerly …
AtomicInfo.hpp 770 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomicInfo.cpp 1.7 KB ​ 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
atom_particleinfo.hpp 1.4 KB ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_particleinfo.cpp 1.3 KB ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_observable.hpp 1.0 KB ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_observable.cpp 863 bytes ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_graphnodeinfo.hpp 1.4 KB ​ d74077   15 years FrederikHeber Member variable Vector and element of class atom are now private. - …
atom_graphnodeinfo.cpp 758 bytes ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_graphnode.hpp 913 bytes ​ f9183b   15 years FrederikHeber BUGFIX: graph info per bond is now output nicely. - added operator<< …
atom_graphnode.cpp 1.4 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
atom_bondedparticleinfo.hpp 2.7 KB ​ 5e2f80   14 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticleinfo.cpp 2.3 KB ​ 5e2f80   14 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticle.hpp 1.7 KB ​ 5e2f80   14 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticle.cpp 10.4 KB ​ 47d041   14 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
atom_atominfo.hpp 7.9 KB ​ 35a25a   14 years FrederikHeber AtomInfo does not store ref to element anymore but only atomic number. …
atom_atominfo.cpp 19.8 KB ​ 13c969   14 years FrederikHeber FIX: atominfo::getType() does not care whether element exists. - …
atom.hpp 8.4 KB ​ 9011c1   14 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
atom.cpp 9.0 KB ​ 9011c1   14 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
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