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
| Rev | Line | |
|---|
| [cd7a87] | 1 | AT_BANNER([MoleCuilder - Analysis])
|
|---|
| 2 |
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|---|
| [ad28ef] | 3 | # pair correlation analysis
|
|---|
| 4 | m4_include(Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at)
|
|---|
| [cd7a87] | 5 |
|
|---|
| [ad28ef] | 6 | # pair correlation analysis - range test
|
|---|
| 7 | m4_include(Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at)
|
|---|
| [cd7a87] | 8 |
|
|---|
| [ad28ef] | 9 | # pair correlation analysis to point
|
|---|
| 10 | m4_include(Analysis/PointCorrelation/testsuite-analysis-point-correlation.at)
|
|---|
| [cd7a87] | 11 |
|
|---|
| [ad28ef] | 12 | # pair correlation analysis to surface
|
|---|
| 13 | m4_include(Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at)
|
|---|
| [cd7a87] | 14 |
|
|---|
| [ad28ef] | 15 | # principal axis system
|
|---|
| 16 | m4_include(Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at)
|
|---|
| [cd7a87] | 17 |
|
|---|
| [4fc828] | 18 | # dipole angular correlation
|
|---|
| 19 | m4_include(Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at)
|
|---|
| 20 |
|
|---|
| [df8759] | 21 | # dipole correlation - empty
|
|---|
| 22 | m4_include(Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at)
|
|---|
| [cd7a87] | 23 |
|
|---|
| [df8759] | 24 | # dipole correlation - discrete angles
|
|---|
| 25 | m4_include(Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at)
|
|---|
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