Changeset af340c for tests/GuiChecks/Potential/FitPotential

Timestamp:

Mar 2, 2016, 10:26:53 AM (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:

2edf77

Parents:

df0c80

git-author:

Frederik Heber <heber@…> (02/27/16 11:49:57)

git-committer:

Frederik Heber <heber@…> (03/02/16 10:26:53)

Message:

Brought GuiChecks up to speed again.

• regression tests AnalyseFragmentationResults, Tremolo BondFile, and FitPotential had changed.

File:

• tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) (4 diffs)

tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at

@@ -26 +26 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_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])
+AT_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 5e-6    --save-potentials length.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
 # check that L_2 error is below 1e-6
 # check parameters to printed precision
-AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.27.*,.*equilibrium_distance=1.78.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
+AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.2.*,.*equilibrium_distance=1.7.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -42 +42 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_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])
+AT_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 5e-6    --save-potentials harmonic.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
-# check that L_2 error is below 1e-6
+# check that L_2 error is below 5e-6
 # check parameters to printed precision
 AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore])
@@ -74 +74 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_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])
+AT_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 1e-9    --save-potentials torsion.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
@@ -107 +107 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_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])
+AT_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-8    --save-potentials lj.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])
 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore])
-# check that L_2 error is below 7e-11 ... just 7e-9 otherwise test takes too long
+# check that L_2 error is below 7e-11 ... just 7e-8 otherwise test takes too long
 # check parameters to printed precision
 AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=.*,.*sigma=.*;" lj.potentials], 0, [ignore], [ignore])