source: src@ 1c99d1

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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Actions 1c99d1   13 years FrederikHeber FIX: BondFileAction requires _unsigned_ ints for parameter skiplines …
Analysis 03a589   14 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Atom 760c4c   14 years FrederikHeber Cleaned observer structure in atom. - Added new channel BondsRemoved …
Bond af9be32   14 years FrederikHeber Added BondInfo to store bond's state information for later …
Descriptors 57f743   14 years FrederikHeber FIX: AtomIdDescriptor was not using internal_iterator but full …
documentation b2c302   14 years FrederikHeber DOCU: Extended documentation on how values from the user are …
Dynamics 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Element 1ce04b   14 years FrederikHeber TYPO in comment
Filling d496fd   13 years FrederikHeber FIX: SurfaceInserter now always normalizes alignedAxis in cstor.
Fragmentation e791dc   14 years FrederikHeber Removed molecule::doCountAtom() and added …
Graph 108968   14 years FrederikHeber FIX: Rewrite of BondGraph's CreateAdjacency() and …
Helpers 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
LinkedCell ce7bfd   14 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Parameters e45c1d   13 years FrederikHeber Added ParameterExceptions, is caught by Dialog::checkAll() for the …
Parser e45c1d   13 years FrederikHeber Added ParameterExceptions, is caught by Dialog::checkAll() for the …
RandomNumbers 7d46e3   14 years FrederikHeber MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
Shapes b98a32   14 years FrederikHeber FIX: Some fixes to Resize_Impl functions. - replaced 1/ by 1./. - …
Tesselation ce7bfd   14 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Thermostats 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
UIElements 7d9416   13 years FrederikHeber Turned query<Box> into query<RealSpaceMatrix> - CenterInBox and …
unittests 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
AtomIdSet.cpp 5.2 KB ​ 6aad6f   14 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
AtomIdSet.hpp 1.8 KB ​ 6aad6f   14 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
Box.cpp 11.4 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box.hpp 4.6 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box_BoundaryConditions.cpp 6.7 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box_BoundaryConditions.hpp 2.3 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
builder.cpp 747 bytes ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
builder_init.cpp 3.9 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
builder_init.hpp 329 bytes ​ b5d38d   14 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
cleanUp.cpp 4.5 KB ​ c9c3c9   14 years FrederikHeber MEMFIX: Forgot to purge AtomObserver instance.
cleanUp.hpp 354 bytes ​ 567357   14 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
config.cpp 1.1 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
Formula.cpp 14.5 KB ​ ed26ae   14 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
Formula.hpp 4.0 KB ​ 47ed3d   14 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
IdPool.hpp 2.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.7 KB ​ 5a4cbc   14 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
IdPool_policy.hpp 1.0 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Makefile.am 13.0 KB ​ af9be32   14 years FrederikHeber Added BondInfo to store bond's state information for later …
molecule.cpp 37.2 KB ​ 575343   14 years FrederikHeber added OBSERVE to molecule::SetNameFromFilename
molecule.hpp 8.9 KB ​ 6a3c83   14 years FrederikHeber Cleaned observer structure in molecule. - FIX: Several OBSERVE were …
molecule_geometry.cpp 17.5 KB ​ 712886   14 years FrederikHeber Renamed Box::WrapPeriodically -> ::enforceBoundaryConditions.
molecule_graph.cpp 13.3 KB ​ 52ed5b   14 years FrederikHeber Ids handed out by molecule now start with 1. - this required some …
MoleculeLeafClass.cpp 9.3 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   14 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
moleculelist.cpp 21.1 KB ​ ed26ae   14 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
MoleculeListClass.hpp 1.4 KB ​ 4d2b33   14 years FrederikHeber FIX: molecule does not need a periodentafel. - removed periodentafel …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 22.3 KB ​ 992bd5   13 years ankele fixed some typoes in comments
World.hpp 15.6 KB ​ 992bd5   13 years ankele fixed some typoes in comments
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 1.6 KB ​ c0ed1e   14 years FrederikHeber FIX: WorldTime::setTime only gives update when given time step is …
WorldTime.hpp 2.0 KB ​ 040a5c   14 years FrederikHeber WorldTime is now Observable. - this is required for the …
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