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
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Name
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Size
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Rev |
Age
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Author
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Last Change |
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../
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Containers
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d20ded
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11 years
|
FrederikHeber |
FragmentResultContainer is Observable and displayed by QtFragmentList. …
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Converter
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e355b31
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11 years
|
FrederikHeber |
Added both_sampled_potential to VMGData, analogous to …
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SetValues
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76096d
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11 years
|
FrederikHeber |
FIX: Several fixes found through CppCheck.
- strncpy does not always …
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unittests
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353326
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11 years
|
FrederikHeber |
FIX: Changed LIBADDs and LDADDs to get rid of libtool patching.
- …
|
|
AllLevelOrthogonalSummator.hpp
|
4.2 KB
|
79398d
|
12 years
|
FrederikHeber |
Extended map<IndexSet, MapType> in FragmentResults to a pair of values …
|
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AllLevelSummator.hpp
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4.1 KB
|
79398d
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12 years
|
FrederikHeber |
Extended map<IndexSet, MapType> in FragmentResults to a pair of values …
|
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HeaderPrinter.hpp
|
1.1 KB
|
20b3df
|
12 years
|
FrederikHeber |
Added HeaderPrinter with templated operator() for mpl::for_each to …
|
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IndexSet.cpp
|
3.7 KB
|
146c26d
|
12 years
|
FrederikHeber |
Added class IndexSet and unit test.
- IndexSet contains the set of …
|
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IndexSet.hpp
|
1.4 KB
|
781408
|
12 years
|
FrederikHeber |
FIX: Added inline comparators for IndexSet::ptr, fixed …
|
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IndexSetContainer.cpp
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4.6 KB
|
5aaa43
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12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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IndexSetContainer.hpp
|
3.9 KB
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781408
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12 years
|
FrederikHeber |
FIX: Added inline comparators for IndexSet::ptr, fixed …
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Makefile.am
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4.2 KB
|
661d2d
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12 years
|
FrederikHeber |
FIX: Replaced BOOST_LDFLAGS by flags specific to boost serialization …
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OrthogonalSummation.hpp
|
1.7 KB
|
3102010
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12 years
|
FrederikHeber |
Getter (Orthogonal)Summation::getSetVales() added.
- this is actually …
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OrthogonalSummation_impl.hpp
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2.7 KB
|
a3fc46
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12 years
|
FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
|
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OrthogonalSummator.hpp
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6.7 KB
|
a3fc46
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12 years
|
FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
|
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OrthogonalSumUpPerLevel.hpp
|
1.6 KB
|
fbf143
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12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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printKeyNames.hpp
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732 bytes
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1f66c7
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12 years
|
FrederikHeber |
Renamed and extracted namespace FusionKeyNames -> printKeyNames.
- …
|
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SetValue.hpp
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3.9 KB
|
1b5a40
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12 years
|
FrederikHeber |
VERBOSE: Changed verbosity of Summation process to make a lot less …
|
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SetValueMap.hpp
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3.5 KB
|
07266b
|
12 years
|
FrederikHeber |
Added SetValueMap::getConstValue() for getting const reference to SetValue.
|
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SortedVector.hpp
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4.3 KB
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19c50e
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12 years
|
FrederikHeber |
IndexSetContainer now treats super set specially.
- The super set …
|
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SubsetMap.cpp
|
7.6 KB
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
|
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SubsetMap.hpp
|
3.5 KB
|
19c50e
|
12 years
|
FrederikHeber |
IndexSetContainer now treats super set specially.
- The super set …
|
|
Summation.hpp
|
1.7 KB
|
3102010
|
12 years
|
FrederikHeber |
Getter (Orthogonal)Summation::getSetVales() added.
- this is actually …
|
|
Summation_impl.hpp
|
2.5 KB
|
a3fc46
|
12 years
|
FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
|
|
Summator.hpp
|
6.5 KB
|
a3fc46
|
12 years
|
FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
|
|
SumUpPerLevel.hpp
|
1.5 KB
|
fbf143
|
12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
|
|
ValuePrinter.hpp
|
1.3 KB
|
27afbf
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12 years
|
FrederikHeber |
FragmentationAutomationAction now prints table of results for energy, …
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writeTable.hpp
|
1.7 KB
|
bf12d1
|
12 years
|
FrederikHeber |
FIX: WriteTable might fail because of size_t difference.
- …
|
|
ZeroInstance.hpp
|
587 bytes
|
beb16e
|
12 years
|
FrederikHeber |
Added template function ZeroInstance to have zero value in …
|
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set to
040000
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