Ignore:
Timestamp:
Mar 16, 2017, 6:48:58 AM (8 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, 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, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
Children:
917c46
Parents:
cb20c0
Message:

Recreated all GuiChecks.

Location:
tests/GuiChecks/Fragmentation
Files:
1 added
2 edited

Legend:

Unmodified
Added
Removed

  • tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at

    rcb20c0 rd50b91  
    2020#
    2121# BondFragmentShortRangeResults.dat is created like this:
    22 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 0 --server-address 127.0.0.1 --server-port 1026 --fragment-resultfile BondFragmentShortRangeResults.dat
     22# ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 0 --server-address 127.0.0.1 --server-port 1026 --save-fragment-results BondFragmentShortRangeResults.dat
    2323
    2424AT_SETUP([Fragmentation - Analyse short-range fragmentation results])
    25 AT_KEYWORDS([fragmentation analyse-fragment-results])
     25AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results])
    2626
    2727file=BondFragmentShortRangeResults.dat
    2828AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    2929AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    30 AT_CHECK([../../molecuilder --dry-run --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore])
     30AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore])
    3131AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    3232AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    … …  
    4141
    4242AT_SETUP([Fragmentation - Analyse short-range fragmentation results with forces])
    43 AT_KEYWORDS([fragmentation analyse-fragment-results forces])
     43AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces])
    4444
    4545file=BondFragmentShortRangeResults.dat
    4646AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    4747AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    48 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore])
     48AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore])
    4949AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    5050AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    … …  
    5555#
    5656# BondFragmentLongRangeResults.dat is created like this:
    57 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 --fragment-resultfile BondFragmentLongRangeResults.dat
     57# ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 --save-fragment-results BondFragmentLongRangeResults_OBC.dat
    5858
    5959AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC])
    60 AT_KEYWORDS([fragmentation analyse-fragment-results])
     60AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results])
    6161
    6262file=BondFragmentLongRangeResults_OBC.dat
    6363AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    6464AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    65 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
     65AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
    6666AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    6767AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr])
    … …  
    7373AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    7474AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    75 AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     75AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    7676        AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    7777        ])
    … …  
    8080
    8181AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC and forces])
    82 AT_KEYWORDS([fragmentation analyse-fragment-results forces longrange])
     82AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange])
    8383
    8484file=BondFragmentLongRangeResults_OBC.dat
    8585AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    8686AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    87 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
     87AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
    8888AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    8989AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr])
    90 AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     90AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    9191        AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data], 0, [ignore], [ignore])
    9292        ])
    … …  
    9696#
    9797# BondFragmentLongRangeResults.dat is created like this:
    98 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Wrap Wrap Wrap --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 --fragment-resultfile BondFragmentLongRangeResults.dat
     98# ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Wrap Wrap Wrap --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 --save-fragment-results BondFragmentLongRangeResults_PBC.dat
    9999
    100100AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC])
    101 AT_KEYWORDS([fragmentation analyse-fragment-results])
     101AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results])
    102102
    103103file=BondFragmentLongRangeResults_PBC.dat
    104104AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    105105AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    106 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
     106AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
    107107AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    108108AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr])
    … …  
    114114AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    115115AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    116 AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     116AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    117117        AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    118118        ])
    … …  
    121121
    122122AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC and forces])
    123 AT_KEYWORDS([fragmentation analyse-fragment-results forces longrange])
     123AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange])
    124124
    125125file=BondFragmentLongRangeResults_PBC.dat
    126126AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    127127AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    128 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
     128AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
    129129AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    130130AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr])
    131 AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     131AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    132132        AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data], 0, [ignore], [ignore])
    133133        ])

  • tests/GuiChecks/Fragmentation/testsuite-fragmentation.at

    rcb20c0 rd50b91  
    22#    MoleCuilder - creates and alters molecular systems
    33#    Copyright (C) 2008-2012 University of Bonn
    4 #    Copyright (C) 2013 Frederik Heber
     4#    Copyright (C) 2013-2016 Frederik Heber
    55#
    66#    This program is free software: you can redistribute it and/or modify
    … …  
    3333# check automation
    3434m4_include([Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at])
     35
     36# parse/save state of FragmentationResultsContainer
     37m4_include([Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at])
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