Changeset d6d6c1 for tests

Timestamp:

May 30, 2010, 6:28:14 PM (15 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:

746c57

Parents:

8048a4

git-author:

Frederik Heber <heber@…> (05/30/10 18:24:05)

git-committer:

Frederik Heber <heber@…> (05/30/10 18:28:14)

Message:

Added case '-m' (principal axis system) to testsuite.

Location:

tests/regression

Files:

• Analysis/5/pre/test.conf (added)
• Molecules/8/pre/test.conf (added)
• testsuite.at (modified) (12 diffs)

tests/regression/testsuite.at

@@ -83 +83 @@
 # 1. create some simplest molecular geometry
 AT_SETUP([Simple configuration - xyz file generation])
-AT_KEYWORDS([Atom handling])
+AT_KEYWORDS([configuration])
 AT_DATA([test.xyz], [[1
  # test configuration, created by molecuilder test suite
@@ -93 +93 @@
 # 2. parsing an xyz
 AT_SETUP([Simple configuration - parsing xyz file])
+AT_KEYWORDS([configuration])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz .], 0)
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -p test.xyz], 0, [ignore], [ignore])
@@ -100 +101 @@
 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
 AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
 
 # 3. add atom
-AT_CLEANUP
 AT_SETUP([Simple configuration - adding atom])
+AT_KEYWORDS([configuration])
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 10. 10. 10.], 0, [ignore], [ignore])
 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
@@ -112 +114 @@
 # 4. change the element
 AT_SETUP([Simple configuration - Changing element])
+AT_KEYWORDS([configuration])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf], 0)
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 6], 0, [ignore], [ignore])
@@ -119 +122 @@
 # 5. remove atom
 AT_SETUP([Simple configuration - Atom removal])
+AT_KEYWORDS([configuration])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -r 0], 0, [ignore], [ignore])
@@ -128 +132 @@
 # 6. test some more configuration that all desire parameters and count how many complain
 AT_SETUP([Simple configuration - invalid commands on empty configs])
+AT_KEYWORDS([configuration])
 AT_CHECK([../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
 AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [1
@@ -135 +140 @@
 # 7. test some more configuration that all need parameters and count how many complain
 AT_SETUP([Simple configuration - invalid commands on present configs])
+AT_KEYWORDS([configuration])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t], 255, [ignore], [stderr])
@@ -159 +165 @@
 
 # 8. Removing sphere of atoms
-AT_SETUP([Molecules - BROKEN: Removing sphere of atoms])
-AT_KEYWORDS([Molecules])
+AT_SETUP([Simple configuration - BROKEN: Removing sphere of atoms])
+AT_KEYWORDS([configuration])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0)
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 2 7.], 134, [stdout], [stderr])
@@ -229 +235 @@
 AT_BANNER([MoleCuilder - Molecules])
 # 1. Bonds from file
-AT_SETUP([Graph - Bonds from file])
+AT_SETUP([Molecules - Bonds from file])
 AT_KEYWORDS([Molecules])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0)
@@ -277 +283 @@
 AT_CLEANUP
 
-# 6. Periodic translation
+# 7. Periodic translation
 AT_SETUP([Molecules - Periodic translation])
 AT_KEYWORDS([Molecules])
@@ -283 +289 @@
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T 12. 12. 12.], 0, [stdout], [stderr])
 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
+
+# 8. Periodic translation
+AT_SETUP([Molecules - BROKEN: Rotate to PAS])
+AT_KEYWORDS([Molecules])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test.* .], 0)
+AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -m 1], 0, [stdout], [stderr])
+#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP
 
@@ -412 +426 @@
 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP
+
+# 4. principal axis system
+AT_SETUP([Analysis - principal axis system])
+AT_KEYWORDS([analysis])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/test.conf .], 0)
+AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -m 0], 0, [stdout], [stderr])
+AT_CHECK([fgrep "eigenvalue = 4382.53," stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "eigenvalue = 4369.24," stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "eigenvalue = 28.9359," stdout], 0, [ignore], [ignore])
+AT_CLEANUP