Changeset af340c for tests/GuiChecks/Potential/FitPartialCharges

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/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) (moved from tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at ) (2 diffs)

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

@@ -16 +16 @@
 #    along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
-### fit particle charges
+### 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 particle charges to water])
+AT_SETUP([Potential - Fit partial charges to water])
 AT_KEYWORDS([potential parse-homologies fit-partial-charges])
 AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
@@ -30 +30 @@
 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 --potential-file water.particles --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])
+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])
 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])