Changeset 7294dc for tests

Timestamp:

Jun 21, 2017, 9:51:24 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChangeBugEmailaddress, ChemicalSpaceEvaluator, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_oldresults, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

101d2d

Parents:

9f2071

git-author:

Frederik Heber <heber@…> (03/23/17 17:11:47)

git-committer:

Frederik Heber <frederik.heber@…> (06/21/17 21:51:24)

Message:

FIX: Fixing the use of the trajectories that were changed to maps.

• as the atom's trajectories are now stored inside a map, i.e. not every step necessarily needs to be present, there will still some places in the code that were meant for the old vector storing.
• Atom::UpdateStep() updates the current step, not the future step.
• AtomInfo::append/removeTrajectoryStep() now no longer ASSERT that the step is not the current one. Due to the trajectory in map concept (with current it simply sought by lower_bound()) this is no longer necessary.
• HydrogenPool no longer adds all trajectory steps till current time.
• World has commented out code for also copying the current atom positions in case a new time step is added, but this is not used as so far we do not recognize whether it is a new time step ... and also it is not really necessary.
• TESTS: Removed XFAILs from tests of previous commit. They are all working again.

Location:

tests/regression

Files:

• Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (modified) (2 diffs)
• Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) (2 diffs)
• Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) (1 diff)

tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at

@@ -32 +32 @@
 AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT and periodic BC, true change])
 AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation periodic])
-AT_XFAIL_IF([/bin/true])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/pre/watermulti_Y.pdb .], 0)
 AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.pdb -o pdb --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
@@ -57 +56 @@
 AT_SETUP([Analysis - dipole angular correlation on XYZs and periodic BC, true change])
 AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
-AT_XFAIL_IF([/bin/true])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/pre/watermulti_Y.xyz .], 0)
 AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.xyz -o xyz -I --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])

tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at

@@ -32 +32 @@
 AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, true change])
 AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
-AT_XFAIL_IF([/bin/true])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
 AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.pdb -o pdb --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
@@ -57 +56 @@
 AT_SETUP([Analysis - dipole angular correlation on XYZs, true change])
 AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
-AT_XFAIL_IF([/bin/true])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
 AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.xyz -o xyz -I --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])

tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at

@@ -46 +46 @@
 AT_SETUP([Molecules - Verlet force integration with Redo])
 AT_KEYWORDS([molecules verlet-integration redo])
-AT_XFAIL_IF([/bin/true])
 
 file=test.conf