Changeset b49c5d

Timestamp:

Feb 22, 2012, 11:29:05 AM (13 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:

c96423

Parents:

c1a9d6

git-author:

Frederik Heber <heber@…> (01/13/12 12:40:06)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:29:05)

Message:

Regression test Analysis/PairCorrelation sets BC explicitly to Wrap.

• also added check whether the bins have the right number of values.
• Note: we checked that old PairCorrelation test was based on periodic BCs as well: H8 - O73 are 9.963629 apart, under Ignore BCs correct would be 10.07144. This is due to a wrap around on the z axis, 5.292 to 15.346.

Location:

tests/regression/Analysis

Files:

• PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) (1 diff)
• PairCorrelation/testsuite-analysis-pair-correlation.at (modified) (1 diff)

tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at

@@ -5 +5 @@
 
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf  -v 3 --set-boundary-conditions "Wrap,Wrap,Wrap" --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])
 #AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-5.csv], 0, [ignore], [ignore])
 AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv], 0, [ignore], [ignore])
 
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf  -v 3 --set-boundary-conditions "Wrap,Wrap,Wrap" --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])
 #AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-10.csv], 0, [ignore], [ignore])
 AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv], 0, [ignore], [ignore])
 
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf  -v 3 --set-boundary-conditions "Wrap,Wrap,Wrap" --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])
 #AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-20.csv], 0, [ignore], [ignore])
 AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv], 0, [ignore], [ignore])

tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at

@@ -5 +5 @@
 
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf  -v 3 --set-boundary-conditions "Wrap,Wrap,Wrap" --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore])
 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
+sum=0;
+for num in `tail -n 41 bin_output.csv | awk -F" " {'print $4'}`; do 
+        let sum=$sum+$num; 
+done; 
+# 31 oxygens on 62 hydrogens yields 1922 values
+AT_CHECK([test $sum -eq 1922], 0, [ignore], [ignore])
 
 AT_CLEANUP