Ignore:
Timestamp:
Jul 23, 2015, 10:34:39 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
d12d818
Parents:
a4dee7
git-author:
Frederik Heber <heber@…> (06/18/15 01:53:44)
git-committer:
Frederik Heber <heber@…> (07/23/15 22:34:39)
Message:

FIX: createGuiChecks can handle multi-lines.

  • also we reduce verbosity by default.
  • redid all GuiCheck test scripts.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at

    ra4dee7 r599b32  
    2626AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    2727AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    28 AT_CHECK([../../molecuilder \
    29         --parse-homologies $file \
    30         --set-random-number-engine "lagged_fibonacci607" \
    31                 --random-number-engine-parameters "seed=1;" \
    32         --set-random-number-distribution "uniform_real" \
    33                 --random-number-distribution-parameters "min=0;max=1;" \
    34         --fit-potential \
    35                 --potential-type "morse" \
    36                 --potential-charges 8 1 \
    37                 --fragment-charges 1 8 1 \
    38                 --set-threshold 1e-6 \
    39         --save-potentials length.potentials], 0, [stdout], [ignore])
     28AT_CHECK([../../molecuilder --dry-run   --parse-homologies $file        --set-random-number-engine "lagged_fibonacci607"                --random-number-engine-parameters "seed=1;"     --set-random-number-distribution "uniform_real"                 --random-number-distribution-parameters "min=0;max=1;"  --fit-potential                 --potential-type "morse"                --potential-charges 8 1                 --fragment-charges 1 8 1                --set-threshold 1e-6    --save-potentials length.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
     29AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
     30AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
    4031# check that L_2 error is below 1e-6
    4132# check parameters to printed precision
     
    5142AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    5243AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    53 AT_CHECK([../../molecuilder \
    54         --parse-homologies $file \
    55         --set-random-number-engine "lagged_fibonacci607" \
    56                 --random-number-engine-parameters "seed=1;" \
    57         --set-random-number-distribution "uniform_real" \
    58                 --random-number-distribution-parameters "min=0;max=1;" \
    59         --fit-potential \
    60                 --potential-type "harmonic_bond" \
    61                 --potential-charges 8 1 \
    62                 --fragment-charges 1 8 1 \
    63                 --set-threshold 1e-6 \
    64         --save-potentials harmonic.potentials], 0, [stdout], [ignore])
     44AT_CHECK([../../molecuilder --dry-run   --parse-homologies $file        --set-random-number-engine "lagged_fibonacci607"                --random-number-engine-parameters "seed=1;"     --set-random-number-distribution "uniform_real"                 --random-number-distribution-parameters "min=0;max=1;"  --fit-potential                 --potential-type "harmonic_bond"                --potential-charges 8 1                 --fragment-charges 1 8 1                --set-threshold 1e-6    --save-potentials harmonic.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
     45AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
     46AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
    6547# check that L_2 error is below 1e-6
    6648# check parameters to printed precision
     
    7658AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    7759AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    78 AT_CHECK([../../molecuilder \
    79         --parse-homologies $file \
    80         --set-random-number-engine "lagged_fibonacci607" \
    81                 --random-number-engine-parameters "seed=1;" \
    82         --set-random-number-distribution "uniform_real" \
    83                 --random-number-distribution-parameters "min=0;max=1;" \
    84         --fit-potential \
    85                 --potential-type "harmonic_angle" \
    86                 --potential-charges 1 8 1 \
    87                 --fragment-charges 1 8 1 \
    88                 --set-threshold 1e-6 \
    89         --save-potentials angle.potentials], 0, [stdout], [ignore])
     60AT_CHECK([../../molecuilder --dry-run   --parse-homologies $file        --set-random-number-engine "lagged_fibonacci607"                --random-number-engine-parameters "seed=1;"     --set-random-number-distribution "uniform_real"                 --random-number-distribution-parameters "min=0;max=1;"  --fit-potential                 --potential-type "harmonic_angle"               --potential-charges 1 8 1               --fragment-charges 1 8 1                --set-threshold 1e-6    --save-potentials angle.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
     61AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
     62AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
    9063# check that L_2 error is below 1e-6
    9164# check parameters to printed precision
     
    10174AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    10275AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    103 AT_CHECK([../../molecuilder \
    104         --parse-homologies $file \
    105         --set-random-number-engine "lagged_fibonacci607" \
    106                 --random-number-engine-parameters "seed=1;" \
    107         --set-random-number-distribution "uniform_real" \
    108                 --random-number-distribution-parameters "min=0;max=1;" \
    109         --fit-potential \
    110                 --potential-type "torsion" \
    111                 --potential-charges 6 6 6 6 \
    112                 --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 \
    113                 --set-threshold 2e-10 \
    114         --save-potentials torsion.potentials], 0, [stdout], [ignore])
     76AT_CHECK([../../molecuilder --dry-run   --parse-homologies $file        --set-random-number-engine "lagged_fibonacci607"                --random-number-engine-parameters "seed=1;"     --set-random-number-distribution "uniform_real"                 --random-number-distribution-parameters "min=0;max=1;"  --fit-potential                 --potential-type "torsion"              --potential-charges 6 6 6 6             --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1          --set-threshold 2e-10   --save-potentials torsion.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
     77AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
     78AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
    11579# check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long
    11680AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" torsion.potentials], 0, [ignore], [ignore])
     
    12690AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    12791AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    128 AT_CHECK([../../molecuilder \
    129         --parse-homologies $file \
    130         --set-random-number-engine "lagged_fibonacci607" \
    131                 --random-number-engine-parameters "seed=1;" \
    132         --set-random-number-distribution "uniform_real" \
    133                 --random-number-distribution-parameters "min=0;max=1;" \
    134         --fit-potential \
    135                 --potential-type "improper" \
    136                 --potential-charges 1 7 1 1 \
    137                 --fragment-charges 7 1 1 1 \
    138                 --set-threshold 3e-4 \
    139         --save-potentials improper.potentials], 0, [stdout], [ignore])
     92AT_CHECK([../../molecuilder --dry-run   --parse-homologies $file        --set-random-number-engine "lagged_fibonacci607"                --random-number-engine-parameters "seed=1;"     --set-random-number-distribution "uniform_real"                 --random-number-distribution-parameters "min=0;max=1;"  --fit-potential                 --potential-type "improper"             --potential-charges 1 7 1 1             --fragment-charges 7 1 1 1              --set-threshold 3e-4    --save-potentials improper.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
     93AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
     94AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
    14095# check that L_2 error is below 3e-4
    14196# check parameters to printed precision
     
    152107AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    153108AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    154 AT_CHECK([../../molecuilder \
    155         --parse-homologies $file \
    156         --set-random-number-engine "lagged_fibonacci607" \
    157                 --random-number-engine-parameters "seed=5;" \
    158         --set-random-number-distribution "uniform_real" \
    159                 --random-number-distribution-parameters "min=0;max=1;" \
    160         --fit-potential \
    161                 --potential-type "lennardjones" \
    162                 --potential-charges 18 18 \
    163                 --fragment-charges 18 18 \
    164                 --set-threshold 7e-9 \
    165         --save-potentials lj.potentials], 0, [stdout], [ignore])
     109AT_CHECK([../../molecuilder --dry-run   --parse-homologies $file        --set-random-number-engine "lagged_fibonacci607"                --random-number-engine-parameters "seed=5;"     --set-random-number-distribution "uniform_real"                 --random-number-distribution-parameters "min=0;max=1;"  --fit-potential                 --potential-type "lennardjones"                 --potential-charges 18 18               --fragment-charges 18 18                --set-threshold 7e-9    --save-potentials lj.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
     110AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
     111AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
    166112# check that L_2 error is below 7e-11 ... just 7e-9 otherwise test takes too long
    167113# check parameters to printed precision
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