Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Line | |
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| 1 | % Emacs should use -*- KeyVal -*- mode.
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| 2 |
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| 3 | % check size type
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| 4 | memory = [ 12345 102KB "103 KB" 1.23KB "1.23 KB" 1MB 1GB 1KIB 1MIB 1GIB 1.4GB ]
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| 5 |
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| 6 | % check strings
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| 7 |
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| 8 | s1 = "String 1"
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| 9 | s2 = "String 2"
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| 10 |
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| 11 | % check forward references of variables
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| 12 | forref: (
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| 13 | x = $a
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| 14 | z = $:forref:b:y
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| 15 | nest: (
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| 16 | x = $..:b:y
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| 17 | )
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| 18 | a = 5
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| 19 | b: (
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| 20 | y = by
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| 21 | )
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| 22 | )
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| 23 |
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| 24 | xxxx: (
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| 25 | % this fails as a means of giving an object that doesn't require data:
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| 26 | % y<Z>
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| 27 | % this must be used instead
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| 28 | y<Z> = 0
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| 29 | )
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| 30 |
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| 31 | x = 1
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| 32 | y = 3.0
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| 33 |
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| 34 | test: (
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| 35 | object_a<A>: (
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| 36 | a = 4
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| 37 | )
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| 38 | object_b<B>: (
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| 39 | A: a = 111
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| 40 | b = 121
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| 41 | )
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| 42 | object_d<D>: (
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| 43 | B: (
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| 44 | A: a = 11
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| 45 | b = 12
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| 46 | )
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| 47 | C: (
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| 48 | c = 13
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| 49 | )
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| 50 | d = 14
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| 51 | a = $:test:object_b
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| 52 | %b = $:test:object_b
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| 53 | b<B>: (
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| 54 | A: a = 911
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| 55 | b = 921
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| 56 | )
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| 57 | )
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| 58 | object = $object_d
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| 59 | )
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| 60 |
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| 61 | intco: (
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| 62 | add_simp: [
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| 63 | tors = [ at1 46 29 57 58 ]
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| 64 | tors = [ at2 46 29 57 51 ]
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| 65 | tors = [ at3 46 29 57 30 ]
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| 66 | ]
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| 67 | )
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| 68 | testintco: (
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| 69 | add_simp: (
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| 70 | 0<TorsSimpleCo> = [ at1 46 29 57 58 ]
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| 71 | 1<TorsSimpleCo> = [ at2 46 29 57 51 ]
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| 72 | 2<TorsSimpleCo> = [ at3 46 29 57 30 ]
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| 73 | )
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| 74 | )
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| 75 | onemoretestintco: (
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| 76 | add_simp: [
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| 77 | <TorsSimpleCo> = [ at1 46 29 57 58 ]
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| 78 | <TorsSimpleCo> = [ at2 46 29 57 51 ]
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| 79 | <TorsSimpleCo> = [ at3 46 29 57 30 ]
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| 80 | ]
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| 81 | )
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