Changeset 8c574b
- Timestamp:
- May 30, 2010, 8:55:12 PM (15 years ago)
- 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:
- 26f75a
- Parents:
- afd01c
- Location:
- tests/regression
- Files:
-
- 11 added
- 1 edited
-
testsuite (added)
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testsuite-analysis.at (added)
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testsuite-domain.at (added)
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testsuite-filling.at (added)
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testsuite-fragmentation.at (added)
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testsuite-graph.at (added)
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testsuite-molecules.at (added)
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testsuite-simple_configuration.at (added)
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testsuite-specifics.at (added)
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testsuite-standard_options.at (added)
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testsuite-tesselation.at (added)
-
testsuite.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/testsuite.at
rafd01c r8c574b 5 5 6 6 AT_INIT([Molecular Builder]) 7 AT_TESTED(diff fgrep grep) 7 8 8 9 9 AT_BANNER([MoleCuilder - standard options]) 10 # 1. verbosity 11 AT_SETUP([Standard Options - verbosity]) 12 AT_KEYWORDS([options]) 13 AT_CHECK([pwd],[ignore],[ignore]) 14 AT_CHECK([../../molecuilder -v 1], 0, [stdout], [ignore]) 15 AT_CHECK([fgrep olecuilder stdout], 0, [ignore], [ignore]) 16 AT_CLEANUP 10 m4_include(testsuite-standard_options.at) 17 11 18 # 2. help screen 19 AT_SETUP([Standard Options - help screen]) 20 AT_KEYWORDS([options]) 21 AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore]) 22 AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore]) 23 AT_CLEANUP 12 m4_include(testsuite-specifics.at) 24 13 25 # 3. no element database 26 AT_SETUP([Standard Options - no element database]) 27 AT_KEYWORDS([options]) 28 AT_CHECK([../../molecuilder -e], 255, [ignore], [stderr]) 29 AT_CHECK([fgrep "Not enough or invalid arguments" stderr], 0, [ignore], [ignore]) 30 AT_CLEANUP 14 m4_include(testsuite-simple_configuration.at) 31 15 32 # 4. element database 33 AT_SETUP([Standard Options - element database]) 34 AT_KEYWORDS([options]) 35 AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A 36 #Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius 37 Hydrogen H 1 1 s 1 1.008 0.23 1.09 38 Helium He 1 18 p 2 4.003 1.5 1.4 39 ]]) 40 AT_CHECK([../../molecuilder test.conf -e ./], 0, [stdout], [stderr]) 41 AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore]) 42 AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore]) 43 AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore]) 44 AT_CLEANUP 16 m4_include(testsuite-domain.at) 45 17 46 # 5. bond length database 47 AT_SETUP([Standard Options - bond length table]) 48 AT_KEYWORDS([options]) 49 AT_DATA([bondlength.db], [[# bond length database 50 1 2 51 1 1. 0. 52 2 0. 0. 53 ]]) 54 AT_CHECK([../../molecuilder test.conf -g bondlength.db], 0, [stdout], [stderr]) 55 AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore]) 56 AT_CLEANUP 18 m4_include(testsuite-graph.at) 57 19 58 # 6. fast trajectories 59 AT_SETUP([Standard Options - fast trajectories]) 60 AT_KEYWORDS([options]) 61 AT_CHECK([../../molecuilder test.conf -n], 0, [stdout], [stderr]) 62 AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore]) 63 AT_CLEANUP 20 m4_include(testsuite-molecules.at) 64 21 65 # 7. molecule default name 66 AT_SETUP([Standard Options - molecule default name]) 67 AT_KEYWORDS([options]) 68 AT_CHECK([../../molecuilder test.conf -X test], 0, [stdout], [stderr]) 69 AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore]) 70 AT_CLEANUP 22 m4_include(testsuite-fragmentation.at) 71 23 72 AT_BANNER([MoleCuilder - Specifics]) 73 # 1. MPQC basis 74 AT_SETUP([Specifics - MPQC basis]) 75 AT_KEYWORDS([options]) 76 AT_CHECK([pwd],[ignore],[ignore]) 77 AT_CHECK([../../molecuilder test.conf -v 1 -M test], 0, [stdout], [ignore]) 78 AT_CHECK([fgrep "Setting MPQC basis to test." stdout], 0, [ignore], [ignore]) 79 AT_CLEANUP 24 m4_include(testsuite-tesselation.at) 80 25 26 m4_include(testsuite-filling.at) 81 27 82 AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding]) 83 # 1. create some simplest molecular geometry 84 AT_SETUP([Simple configuration - xyz file generation]) 85 AT_KEYWORDS([configuration]) 86 AT_DATA([test.xyz], [[1 87 # test configuration, created by molecuilder test suite 88 H 10. 10. 10. 89 ]]) 90 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file], 0, [ignore], [ignore]) 91 AT_CLEANUP 92 93 # 2. parsing an xyz 94 AT_SETUP([Simple configuration - parsing xyz file]) 95 AT_KEYWORDS([configuration]) 96 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz .], 0) 97 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -p test.xyz], 0, [ignore], [ignore]) 98 AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1 10.000000000 10.000000000 10.000000000 0 # molecule nr 0 99 ], [ignore]) 100 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 101 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 102 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]) 103 AT_CLEANUP 104 105 # 3. add atom 106 AT_SETUP([Simple configuration - adding atom]) 107 AT_KEYWORDS([configuration]) 108 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 10. 10. 10.], 0, [ignore], [ignore]) 109 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 110 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 111 AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 112 AT_CLEANUP 113 114 # 4. change the element 115 AT_SETUP([Simple configuration - Changing element]) 116 AT_KEYWORDS([configuration]) 117 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf], 0) 118 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 6], 0, [ignore], [ignore]) 119 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore]) 120 AT_CLEANUP 121 122 # 5. remove atom 123 AT_SETUP([Simple configuration - Atom removal]) 124 AT_KEYWORDS([configuration]) 125 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0) 126 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -r 0], 0, [ignore], [ignore]) 127 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore]) 128 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore]) 129 AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore]) 130 AT_CLEANUP 131 132 # 6. test some more configuration that all desire parameters and count how many complain 133 AT_SETUP([Simple configuration - invalid commands on empty configs]) 134 AT_KEYWORDS([configuration]) 135 AT_CHECK([../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 136 AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [1 137 ], [ignore]) 138 AT_CLEANUP 139 140 # 7. test some more configuration that all need parameters and count how many complain 141 AT_SETUP([Simple configuration - invalid commands on present configs]) 142 AT_KEYWORDS([configuration]) 143 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0) 144 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t], 255, [ignore], [stderr]) 145 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 146 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 147 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 148 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 149 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 150 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 151 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 152 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u], 255, [ignore], [stderr]) 153 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 154 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u], 255, [ignore], [stderr]) 155 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 156 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u], 255, [ignore], [stderr]) 157 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 158 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -U -T -u], 255, [ignore], [stderr]) 159 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 160 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T -u], 255, [ignore], [stderr]) 161 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 162 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -u], 255, [ignore], [stderr]) 163 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore]) 164 AT_CLEANUP 165 166 # 8. Removing sphere of atoms 167 AT_SETUP([Simple configuration - BROKEN: Removing sphere of atoms]) 168 AT_KEYWORDS([configuration]) 169 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0) 170 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 2 7.], 134, [stdout], [stderr]) 171 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore]) 172 AT_CLEANUP 173 174 175 AT_BANNER([MoleCuilder - simulation domain]) 176 # 1. define box setting 177 AT_SETUP([Domain - defining simulation domain]) 178 AT_KEYWORDS([domain]) 179 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -B 10 0 10 0 0 10], 0, [stdout], [stderr]) 180 AT_CHECK([fgrep "BoxLength" test.conf], 0, [stdout], [stderr]) 181 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/1/post/test.conf], 0, [stdout], [stderr]) 182 AT_CLEANUP 183 184 # 2. center atoms in defined domain 185 AT_SETUP([Domain - setting and centering in domain]) 186 AT_KEYWORDS([domain]) 187 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/pre/test.conf .], 0) 188 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b 15 0 15 0 0 15], 0, [stdout], [stderr]) 189 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/post/test.conf], 0, [stdout], [stderr]) 190 AT_CLEANUP 191 192 # 3. center atoms with defined boundary 193 AT_SETUP([Domain - centering with defined boundary]) 194 AT_KEYWORDS([domain]) 195 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/pre/test.conf .], 0) 196 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c 5 10 15], 0, [stdout], [stderr]) 197 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/post/test.conf], 0, [stdout], [stderr]) 198 AT_CLEANUP 199 200 # 4. center atoms and adjusting boundary 201 AT_SETUP([Domain - centering and setting domain]) 202 AT_KEYWORDS([domain]) 203 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/pre/test.conf .], 0) 204 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -O], 0, [stdout], [stderr]) 205 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/post/test.conf], 0, [stdout], [stderr]) 206 AT_CLEANUP 207 208 # 5. scaling box 209 AT_SETUP([Domain - scaling box]) 210 AT_KEYWORDS([domain]) 211 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/pre/test.conf .], 0) 212 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s 0.5 1. 0.9], 0, [stdout], [stderr]) 213 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/post/test.conf], 0, [stdout], [stderr]) 214 AT_CLEANUP 215 216 # 6. duplicating box 217 AT_SETUP([Domain - duplicating box]) 218 AT_KEYWORDS([domain]) 219 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0) 220 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 1 1], 0, [stdout], [stderr]) 221 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test.conf], 0, [stdout], [stderr]) 222 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0) 223 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 2 1 1], 0, [stdout], [stderr]) 224 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-x.conf], 0, [stdout], [stderr]) 225 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0) 226 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 2 1], 0, [stdout], [stderr]) 227 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-y.conf], 0, [stdout], [stderr]) 228 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0) 229 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 1 2], 0, [stdout], [stderr]) 230 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-z.conf], 0, [stdout], [stderr]) 231 AT_CLEANUP 232 233 234 AT_BANNER([MoleCuilder - Graph routines test]) 235 # 1. DFS analysis 236 AT_SETUP([Graph - DFS analysis]) 237 AT_KEYWORDS([graph]) 238 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test.conf .], 0) 239 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -D 2.], 0, [stdout], [stderr]) 240 AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1 241 ], [ignore]) 242 AT_CLEANUP 243 244 AT_SETUP([Graph - subgraph dissection]) 245 AT_KEYWORDS([graph]) 246 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0) 247 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I], 0, [stdout], [stderr]) 248 AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore]) 249 AT_CLEANUP 250 251 252 AT_BANNER([MoleCuilder - Molecules]) 253 # 1. Bonds from file 254 AT_SETUP([Molecules - Bonds from file]) 255 AT_KEYWORDS([Molecules]) 256 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0) 257 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond], 0, [stdout], [stderr]) 258 AT_CHECK([fgrep "Looking for atoms 2 and 9." stdout], 0, [ignore], [ignore]) 259 AT_CLEANUP 260 261 # 2. Storing adjacency info 262 AT_SETUP([Molecules - Storing bond info]) 263 AT_KEYWORDS([Molecules]) 264 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/pre/test.conf .], 0) 265 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond], 0, [stdout], [stderr]) 266 AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore]) 267 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj], 0, [stdout], [stderr]) 268 AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore]) 269 AT_CLEANUP 270 271 # 3. Storing temperature 272 AT_SETUP([Molecules - Storing temperature]) 273 AT_KEYWORDS([Molecules]) 274 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/pre/test.conf .], 0) 275 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -S test.ekin], 0, [stdout], [stderr]) 276 AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/post/$file], 0, [ignore], [ignore]) 277 AT_CLEANUP 278 279 # 4. linear interpolation 280 AT_SETUP([Molecules - BROKEN: Linear interpolation]) 281 AT_KEYWORDS([Molecules]) 282 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/4/pre/test.conf .], 0) 283 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -L 0 1 teststep 1], 0, [stdout], [stderr]) 284 AT_CLEANUP 285 286 # 5. Verlet force integration 287 AT_SETUP([Molecules - BROKEN: Verlet force integration]) 288 AT_KEYWORDS([Molecules]) 289 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/pre/test.* .], 0) 290 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -P test.forces], 134, [stdout], [stderr]) 291 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/post/$file], 0, [ignore], [ignore]) 292 AT_CLEANUP 293 294 # 6. Translation 295 AT_SETUP([Molecules - Translation]) 296 AT_KEYWORDS([Molecules]) 297 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .], 0) 298 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t 1. 1. 1.], 0, [stdout], [stderr]) 299 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore]) 300 AT_CLEANUP 301 302 # 7. Periodic translation 303 AT_SETUP([Molecules - Periodic translation]) 304 AT_KEYWORDS([Molecules]) 305 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/pre/test.* .], 0) 306 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T 12. 12. 12.], 0, [stdout], [stderr]) 307 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/post/$file], 0, [ignore], [ignore]) 308 AT_CLEANUP 309 310 # 8. Periodic translation 311 AT_SETUP([Molecules - BROKEN: Rotate to PAS]) 312 AT_KEYWORDS([Molecules]) 313 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test.* .], 0) 314 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -m 1], 0, [stdout], [stderr]) 315 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore]) 316 AT_CLEANUP 317 318 319 AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test]) 320 # 1. check config 321 AT_SETUP([Fragmentation - Checking present config]) 322 AT_KEYWORDS([fragmentation]) 323 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/1/pre/test.conf .], 0) 324 AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6 325 ], [ignore]) 326 AT_CHECK([fgrep "Ion_Type2_4" test.conf], 1, [ignore], [ignore]) 327 AT_CLEANUP 328 329 # 2. fragment the molecule and check the number of configs 330 AT_SETUP([Fragmentation - Fragmentation]) 331 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/2/pre/test.conf .], 0) 332 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/]) 333 AT_CHECK([mkdir std; mv BondFragment*.conf* std/], 0) 334 AT_CHECK([ls -l std/BondFragment*.conf | wc -l], 0, [5 335 ], [ignore]) 336 AT_CLEANUP 337 338 # 3. check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite) 339 AT_SETUP([Fragmentation - Fragmentation is at MaxOrder]) 340 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/* .], 0) 341 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 2, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/]) 342 AT_CHECK([mkdir new; mv BondFragment*.conf* new/], 0) 343 AT_CLEANUP 344 345 346 AT_BANNER([MoleCuilder - Tesselation test]) 347 # 1. Non convex tesselation 348 AT_SETUP([Tesselation - Non-Convex Envelope]) 349 AT_KEYWORDS([Tesselation]) 350 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/pre/* .], 0) 351 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope], 0, [stdout], [stderr]) 352 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore]) 353 AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore]) 354 AT_CLEANUP 355 356 # 2. convex tesselation (where the non-convex is already convex) 357 AT_SETUP([Tesselation - Convex Envelope]) 358 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/pre/* .], 0) 359 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr]) 360 AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore]) 361 AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore]) 362 AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore]) 363 AT_CHECK([diff ConvexEnvelope.dat NonConvexEnvelope.dat], 0, [ignore], [ignore]) 364 AT_CLEANUP 365 366 # 3. Big Non convex tesselation 367 AT_SETUP([Tesselation - Big non-Convex Envelope]) 368 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/pre/* .], 0) 369 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope], 0, [stdout], [stderr]) 370 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore]) 371 AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore]) 372 AT_CLEANUP 373 374 # 4. Big convex tesselation - is not working yet 375 #AT_SETUP([Tesselation - big convex Envelope]) 376 #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/pre/* .], 0) 377 #AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr]) 378 #AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore]) 379 #AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore]) 380 #AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore]) 381 #AT_CLEANUP 382 383 384 AT_BANNER([MoleCuilder - Filling in molecules]) 385 # 1. filling box 386 AT_SETUP([Filling - filling empty box]) 387 AT_KEYWORDS([filling]) 388 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0) 389 AT_DATA([water.xyz], [[3 390 # test configuration, created by molecuilder test suite 391 O 0. 0. 0. 392 H 0.758602 0. 0.504284 393 H 0.758602 0. -0.504284 394 ]]) 395 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz 3.1 3.1 3.1 2.1 0. 0. 0], 0, [stdout], [stderr]) 396 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore]) 397 AT_CLEANUP 398 399 # 2. suspend in water with certain density 400 AT_SETUP([Filling - BROKEN: suspend in water]) 401 AT_KEYWORDS([filling]) 402 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0) 403 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -u 1.3], 0, [stdout], [stderr]) 404 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore]) 405 AT_CLEANUP 406 407 408 AT_BANNER([MoleCuilder - Analysis]) 409 # 1. pair correlation analysis 410 AT_SETUP([Analysis - pair correlation]) 411 AT_KEYWORDS([analysis]) 412 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/pre/test.conf .], 0) 413 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output.csv bin_output.csv 0 20], 0, [stdout], [stderr]) 414 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore]) 415 AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore]) 416 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore]) 417 AT_CLEANUP 418 419 # 2. pair correlation analysis - range test 420 AT_SETUP([Analysis - pair correlation range test]) 421 AT_KEYWORDS([analysis]) 422 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/pre/test.conf .], 0) 423 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-5.csv bin_output-5.csv 0 5], 0, [stdout], [stderr]) 424 AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 425 AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 426 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-10.csv bin_output-10.csv 5 10], 0, [stdout], [stderr]) 427 AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 428 AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 429 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-20.csv bin_output-20.csv 10 20], 0, [stdout], [stderr]) 430 AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 431 AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 432 AT_CLEANUP 433 434 # 3. pair correlation analysis to point 435 AT_SETUP([Analysis - point correlation]) 436 AT_KEYWORDS([analysis]) 437 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/pre/test.conf .], 0) 438 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C P 1 10. 10. 10. output.csv bin_output.csv 0 20], 0, [stdout], [stderr]) 439 AT_CHECK([fgrep "Begin of CorrelationToPoint" stdout], 0, [ignore], [ignore]) 440 AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore]) 441 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore]) 442 AT_CLEANUP 443 444 # 4. pair correlation analysis to surface 445 AT_SETUP([Analysis - surface correlation]) 446 AT_KEYWORDS([analysis]) 447 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/pre/test.conf .], 0) 448 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S 1 output.csv bin_output.csv 1. 0 20], 0, [stdout], [stderr]) 449 AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore]) 450 AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore]) 451 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore]) 452 AT_CLEANUP 453 454 # 4. principal axis system 455 AT_SETUP([Analysis - principal axis system]) 456 AT_KEYWORDS([analysis]) 457 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/test.conf .], 0) 458 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -m 0], 0, [stdout], [stderr]) 459 AT_CHECK([fgrep "eigenvalue = 4382.53," stdout], 0, [ignore], [ignore]) 460 AT_CHECK([fgrep "eigenvalue = 4369.24," stdout], 0, [ignore], [ignore]) 461 AT_CHECK([fgrep "eigenvalue = 28.9359," stdout], 0, [ignore], [ignore]) 462 AT_CLEANUP 28 m4_include(testsuite-analysis.at)
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