Changeset d50b91 for tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at

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.

File:

• tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) (1 diff)

tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at

@@ -18 +18 @@
 ### fit partial particle charges
 
-# the potential has been generated by:
-# ./molecuilder -i pre/water.pdb --center-in-box "8,0,8,0,0,8" --select-all-atoms --fragment-molecule BondFragment --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 4 --DoPrintDebug 1 --DoValenceOnly 0 --analyse-fragment-results --store-grids 1 --save-homologies homology_grid_4_full.dat
+AT_SETUP([Potential - Fit partial charges - atomfragment check])
+AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters])
+AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
+
+input=water.pdb
+homologyfile=homology_grid.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$input $input], 0)
+AT_CHECK([chmod u+w $input], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$homologyfile $homologyfile], 0)
+AT_CHECK([chmod u+w $homologyfile], 0, [ignore], [ignore])
+# fails because atomFragments has not been parsed
+AT_CHECK([../../molecuilder --dry-run -l $input --select-all-atoms --parse-homologies $homologyfile --fit-partial-charges --radius 1.5 --save-particle-parameters water.particles --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore])
+AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-partial-charges.py >session-potential-fit-partial-charges_new.py], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilderguitest session-potential-fit-partial-charges_new.py], 5, [stdout], [ignore])
+
+AT_CLEANUP
 
 AT_SETUP([Potential - Fit partial charges to water])
-AT_KEYWORDS([potential parse-homologies fit-partial-charges])
+AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters])
 AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
 
 # homology file created with water.pdb and as follows:
-# molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat
-file=homology_grid.dat
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --fit-partial-charges --fragment-charges 8 1 1 --radius 1.5 --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore])
+# molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat --save-atom-fragments atomfragments.dat
+input=water.pdb
+homologyfile=homology_grid.dat
+atomfragmentsfile=atomfragments.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$input $input], 0)
+AT_CHECK([chmod u+w $input], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$homologyfile $homologyfile], 0)
+AT_CHECK([chmod u+w $homologyfile], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$atomfragmentsfile $atomfragmentsfile], 0)
+AT_CHECK([chmod u+w $atomfragmentsfile], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --dry-run -l $input --select-all-atoms --parse-homologies $homologyfile --parse-atom-fragments $atomfragmentsfile --fit-partial-charges --radius 1.5 --save-particle-parameters water.particles --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore])
 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-partial-charges.py >session-potential-fit-partial-charges_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-potential-fit-partial-charges_new.py], 0, [stdout], [ignore])
 # check that L_2 error is below 1e-6
+AT_CHECK([diff water.particles ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/post/water.particles], 0)
 
 AT_CLEANUP