source: tests/regression/Makefile.am@ d66cb7

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
Last change on this file since d66cb7 was c0e28c, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: One could not load another pdb file due to local ids messing up.

  • We enhanced FormatParser_common now contains two maps to go from local to global and back again. Thi is necessary, as ids in a file only make sense within that file. We added the following functions: resetIdAssociations(), associateLocaltoGlobalId(), getGlobalId(), getLocalId().
  • adapted TremoloParser and PdbParser because they are the only formats that also contain bond information and where the associations are needed to translate the local connections into global ones.
  • removed SerialSet entirely from PdbParser, is replaced by new construct, in similar manner AtomIdMap for TremoloParser.
  • TEST: Added regression tests for all Parser to check for loading twice the same file.
  • Property mode set to 100755
File size: 12.4 KB
RevLine 
[689639]1AUTOM4TE = $(SHELL) $(top_srcdir)/build-aux/missing --run autom4te
2
[490038]3EXTRA_DIST = \
[768459]4 testsuite.at \
[490038]5 $(TESTSUITE) \
6 atlocal.in \
[c8cfe3]7 molecuilder.in \
[689639]8 $(srcdir)/package.m4 \
[490038]9 Analysis \
[d445e4]10 Atoms \
[490038]11 Domain \
12 Filling \
13 Fragmentation \
14 Graph \
15 Molecules \
[0a2b34]16 Options \
[f2230e]17 Parser \
[3f9eba]18 RandomNumbers \
[512f85]19 Selection \
[490038]20 Tesselation
[a55be1]21
[b2b47f]22TESTSUITE = $(srcdir)/testsuite
23
[689639]24DISTCLEANFILES = atconfig
25
[c015b3]26TESTSCRIPTS =
27
28TESTSCRIPTS += \
[d445e4]29 $(srcdir)/Atoms/testsuite-atoms.at \
30 $(srcdir)/Atoms/Add/testsuite-atoms-add.at \
31 $(srcdir)/Atoms/ChangeElement/testsuite-atoms-change-element.at \
32 $(srcdir)/Atoms/Remove/testsuite-atoms-remove.at \
[e69c87]33 $(srcdir)/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at \
34 $(srcdir)/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at \
[fe6f20]35 $(srcdir)/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at \
[d445e4]36 $(srcdir)/Atoms/Translation/testsuite-atoms-translation.at \
[cd7a87]37 $(srcdir)/Analysis/testsuite-analysis.at \
[f89b45]38 $(srcdir)/Analysis/CalculateBoundingBox/testsuite-analysis-calculate-bounding-box.at \
[54088a]39 $(srcdir)/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at \
[55f299]40 $(srcdir)/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at \
[4fc828]41 $(srcdir)/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at \
[df8759]42 $(srcdir)/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at \
43 $(srcdir)/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at \
[ad28ef]44 $(srcdir)/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at \
45 $(srcdir)/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at \
46 $(srcdir)/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at \
47 $(srcdir)/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at \
[4782599]48 $(srcdir)/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at \
[8a957e]49 $(srcdir)/Domain/testsuite-domain.at \
[e670e4]50 $(srcdir)/Domain/BoundInBox/testsuite-domain-bound-in-box.at \
[8a957e]51 $(srcdir)/Domain/ChangeBox/testsuite-domain-change-box.at \
52 $(srcdir)/Domain/CenterInBox/testsuite-domain-center-in-box.at \
53 $(srcdir)/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at \
54 $(srcdir)/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at \
55 $(srcdir)/Domain/ScaleBox/testsuite-domain-scale-box.at \
56 $(srcdir)/Domain/RepeatBox/testsuite-domain-repeat-box.at \
[d6f886]57 $(srcdir)/Filling/testsuite-filling.at \
[08e6c8]58 $(srcdir)/Filling/FillWithMolecule/testsuite-fill-with-molecule.at \
59 $(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
60 $(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at \
[17f3cd]61 $(srcdir)/Fragmentation/testsuite-fragmentation.at \
[7811bf]62 $(srcdir)/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \
63 $(srcdir)/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at \
[70269a]64 $(srcdir)/Graph/testsuite-graph.at \
65 $(srcdir)/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at \
66 $(srcdir)/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at \
[967b3c]67 $(srcdir)/Molecules/testsuite-molecules.at \
[e69c87]68 $(srcdir)/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at \
69 $(srcdir)/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at \
[c521e1]70 $(srcdir)/Molecules/Copy/testsuite-molecules-copy-molecule.at \
[f6ba43]71 $(srcdir)/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at \
[e69c87]72 $(srcdir)/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at \
[967b3c]73 $(srcdir)/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at \
74 $(srcdir)/Molecules/SaveBonds/testsuite-molecules-save-bonds.at \
[e69c87]75 $(srcdir)/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at \
[967b3c]76 $(srcdir)/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at \
77 $(srcdir)/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at \
78 $(srcdir)/Molecules/Translation/testsuite-molecules-translation.at \
79 $(srcdir)/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at \
80 $(srcdir)/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at \
81 $(srcdir)/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at \
82 $(srcdir)/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at \
[0a2b34]83 $(srcdir)/Options/testsuite-options.at \
[2700983]84 $(srcdir)/Options/Verbosity/testsuite-options-verbosity.at \
85 $(srcdir)/Options/Warranty/testsuite-options-warranty.at \
86 $(srcdir)/Options/Help/testsuite-options-help.at \
87 $(srcdir)/Options/ElementsDb/testsuite-options-no-elements-db.at \
88 $(srcdir)/Options/ElementsDb/testsuite-options-elements-db.at \
89 $(srcdir)/Options/BondLengthTable/testsuite-options-bond-length-table.at \
90 $(srcdir)/Options/FastParsing/testsuite-options-fast-parsing.at \
91 $(srcdir)/Options/SetDefaultName/testsuite-options-set-default-name.at \
[aa04ae]92 $(srcdir)/Options/SetWorldTime/testsuite-options-set-world-time.at \
[2700983]93 $(srcdir)/Options/Empty/testsuite-options-empty-configs.at \
94 $(srcdir)/Options/InvalidCommands/testsuite-options-invalid-commands.at \
[f2230e]95 $(srcdir)/Parser/testsuite-parser.at \
[520f93]96 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-empty.at \
97 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-load.at \
[c0e28c]98 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at \
[520f93]99 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-save.at \
100 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-empty.at \
101 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-load.at \
[c0e28c]102 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-load-multiply.at \
[e69c87]103 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at \
[520f93]104 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-save.at \
[8990879]105 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at \
[473237]106 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at \
[520f93]107 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-empty.at \
108 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-load.at \
[c0e28c]109 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-load-multiply.at \
[5fa2ba]110 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-load-various.at \
[e69c87]111 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at \
[520f93]112 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-save.at \
[e69c87]113 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-with-conects.at \
[752bb4]114 $(srcdir)/Parser/Psi3/testsuite-parser-psi3-empty.at \
115 $(srcdir)/Parser/Psi3/testsuite-parser-psi3-load.at \
[c0e28c]116 $(srcdir)/Parser/Psi3/testsuite-parser-psi3-load-multiply.at \
[752bb4]117 $(srcdir)/Parser/Psi3/testsuite-parser-psi3-save.at \
[41d023]118 $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at \
119 $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at \
120 $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at \
121 $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at \
[13510b]122 $(srcdir)/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at \
[41d023]123 $(srcdir)/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at \
[520f93]124 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-empty.at \
125 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-load.at \
[c0e28c]126 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at \
[520f93]127 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-save.at \
[4217e7]128 $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at \
[520f93]129 $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at \
130 $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at \
[81c980b]131 $(srcdir)/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at \
[520f93]132 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-empty.at \
133 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-load.at \
[c0e28c]134 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-load-multiply.at \
[e69c87]135 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at \
[520f93]136 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-save.at \
[3f9eba]137 $(srcdir)/RandomNumbers/testsuite-randomnumbers.at \
138 $(srcdir)/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at \
139 $(srcdir)/RandomNumbers/Engine/testsuite-set-random-number-engine.at \
[512f85]140 $(srcdir)/Selection/testsuite-selection.at \
[170ba6]141 $(srcdir)/Selection/Atoms/testsuite-selection-atoms.at \
[f2872a]142 $(srcdir)/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at \
143 $(srcdir)/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at \
144 $(srcdir)/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at \
145 $(srcdir)/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at \
146 $(srcdir)/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at \
147 $(srcdir)/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at \
148 $(srcdir)/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at \
149 $(srcdir)/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at \
150 $(srcdir)/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at \
151 $(srcdir)/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at \
152 $(srcdir)/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at \
153 $(srcdir)/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at \
154 $(srcdir)/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at \
[b9bfa6]155 $(srcdir)/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at \
[170ba6]156 $(srcdir)/Selection/Molecules/testsuite-selection-molecules.at \
[d70fff]157 $(srcdir)/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at \
158 $(srcdir)/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at \
[b9bfa6]159 $(srcdir)/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at \
[d70fff]160 $(srcdir)/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at \
161 $(srcdir)/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at \
162 $(srcdir)/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at \
163 $(srcdir)/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at \
164 $(srcdir)/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at \
165 $(srcdir)/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at \
166 $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at \
167 $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at \
168 $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at \
169 $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at \
170 $(srcdir)/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at \
171 $(srcdir)/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at \
[881c05]172 $(srcdir)/Tesselation/testsuite-tesselation.at \
173 $(srcdir)/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at \
174 $(srcdir)/Tesselation/Convex/testsuite-tesselation-convex-envelope.at \
175 $(srcdir)/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at \
176 $(srcdir)/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at
[512f85]177
[97b825]178max_jobs = 4
179
[a55be1]180check-local: atconfig atlocal $(TESTSUITE)
[458447]181 nrjobs=; \
[97b825]182 for flag in $$MAKEFLAGS; do \
183 case $$flag in \
184 --* | =*=) ;; \
[458447]185 *j*) nrjobs="-j$(max_jobs)" ;; \
[97b825]186 esac; \
[458447]187 done; \
[e85333]188 $(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(abs_top_builddir)/src' $(TESTSUITEFLAGS)
[b2b47f]189
190installcheck-local: atconfig atlocal $(TESTSUITE)
[50e4e5]191 nrjobs=; \
192 for flag in $$MAKEFLAGS; do \
193 case $$flag in \
194 --* | =*=) ;; \
195 *j*) nrjobs="-j$(max_jobs)" ;; \
196 esac; \
197 done; \
198 $(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(bindir)' $(TESTSUITEFLAGS)
[97b825]199
[b2b47f]200clean-local:
[97b825]201 test ! -f '$(TESTSUITE)' || \
202 $(SHELL) '$(TESTSUITE)' --clean
[b2b47f]203
204AUTOTEST = $(AUTOM4TE) --language=autotest
[a55be1]205$(TESTSUITE): $(srcdir)/testsuite.at package.m4 $(TESTSCRIPTS)
[97b825]206 $(AUTOTEST) -I '$(srcdir)' -o $@.tmp $@.at
207 mv $@.tmp $@
[b2b47f]208
209# The `:;' works around a Bash 3.2 bug when the output is not writeable.
[61749d1]210package.m4: $(top_srcdir)/configure.ac
[97b825]211 :;{ \
212 echo '# Signature of the current package.' && \
213 echo 'm4_define([AT_PACKAGE_NAME], [@PACKAGE_NAME@])' && \
214 echo 'm4_define([AT_PACKAGE_TARNAME], [@PACKAGE_TARNAME@])' && \
215 echo 'm4_define([AT_PACKAGE_VERSION], [@PACKAGE_VERSION@])' && \
216 echo 'm4_define([AT_PACKAGE_STRING], [@PACKAGE_STRING@])' && \
217 echo 'm4_define([AT_PACKAGE_BUGREPORT], [@PACKAGE_BUGREPORT@])'; \
218 } >'$(srcdir)/package.m4'
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