- Timestamp:
- Jul 23, 2015, 10:34:39 PM (9 years ago)
- 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)
- File:
-
- 1 edited
Legend:
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tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at
ra4dee7 r599b32 26 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 27 27 AT_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]) 28 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]) 29 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 30 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 40 31 # check that L_2 error is below 1e-6 41 32 # check parameters to printed precision … … 51 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 52 43 AT_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]) 44 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]) 45 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 46 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 65 47 # check that L_2 error is below 1e-6 66 48 # check parameters to printed precision … … 76 58 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 77 59 AT_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]) 60 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_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]) 61 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 62 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 90 63 # check that L_2 error is below 1e-6 91 64 # check parameters to printed precision … … 101 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 102 75 AT_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]) 76 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]) 77 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 78 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 115 79 # check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long 116 80 AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" torsion.potentials], 0, [ignore], [ignore]) … … 126 90 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 127 91 AT_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]) 92 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 "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]) 93 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 94 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 140 95 # check that L_2 error is below 3e-4 141 96 # check parameters to printed precision … … 152 107 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 153 108 AT_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]) 109 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]) 110 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 111 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 166 112 # check that L_2 error is below 7e-11 ... just 7e-9 otherwise test takes too long 167 113 # check parameters to printed precision
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