Changeset 16c6f7 for tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at

Timestamp:

Nov 4, 2016, 9:37:49 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, Automaking_mpqc_open, 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, 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_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

e47ac7

Parents:

6829d2

git-author:

Frederik Heber <heber@…> (10/20/16 14:27:51)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:49)

Message:

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

• TESTS: added way how to create .dat files for all fitting regression tests.
• TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
• TESTFIX: needed to slightly modify fitted potential values and charges.

File:

• tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) (9 diffs)

tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at ¶

@@ -22 +22 @@
 AT_KEYWORDS([potential parse-homologies fit-potential morse])
 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
+# homology files probably originate from Labspace/PotentialFitting/WaterAngle
+# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py length_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
 
 file=length_homology.dat
@@ -42 +43 @@
 AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 5e-6) exit 1}'], 0, [ignore], [ignore])
 # check parameters to printed precision
-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_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.3.*,.*equilibrium_distance=1.7.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -49 +50 @@
 AT_KEYWORDS([potential parse-homologies fit-potential harmonic])
 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
+# homology files probably originate from Labspace/PotentialFitting/Water
+# see morse fitting
 
-file=harmonic_homology.dat
+file=length_homology.dat
 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])
@@ -64 +66 @@
                 --potential-charges 8 1 \
                 --fragment-charges 1 8 1 \
-                --set-threshold 5e-6 \
+                --set-threshold 6e-4 \
         --save-potentials harmonic.potentials], 0, [stdout], [ignore])
-# check that L_2 error is below 5e-6
-AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 5e-6) exit 1}'], 0, [ignore], [ignore])
+# check that L_2 error is below 6e-4
+AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 6e-4) exit 1}'], 0, [ignore], [ignore])
 # 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])
+AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.4.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -76 +78 @@
 AT_KEYWORDS([potential parse-homologies fit-potential harmonic_angle])
 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
+# homology files probably originate from Labspace/PotentialFitting/WaterAngle
+# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py angle_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
 
 file=angle_homology.dat
@@ -96 +99 @@
 AT_CHECK([grep "||e||_2:" stdout | awk '{if ($7 > 1e-6) exit 1}'], 0, [ignore], [ignore])
 # check parameters to printed precision
-AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.27.*;" angle.potentials], 0, [ignore], [ignore])
+AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.29.*;" angle.potentials], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -103 +106 @@
 AT_KEYWORDS([potential parse-homologies fit-potential torsion])
 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
+# homology files probably originate from Labspace/PotentialFitting/Butane
+# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py torsion_common.pdb 4 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
 
 file=torsion_homology.dat
@@ -130 +134 @@
 AT_KEYWORDS([potential parse-homologies fit-potential improper])
 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
+# homology files probably originate from Labspace/PotentialFitting/Ammonia
+# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py improper_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
 
 file=improper_homology.dat
@@ -158 +163 @@
 AT_KEYWORDS([potential parse-homologies fit-potential lennardjones])
 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
+# homology files probably originate from Labspace/PotentialFitting/Argon
+# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py lj_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 2 11. 10 .../share/molecuilder/data/bondtables/bondtable.dat
 
 file=lj_homology.dat