Changeset 15f6e9 for tests

Timestamp:

Feb 4, 2011, 6:56:38 PM (14 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:

266875

Parents:

038713

git-author:

Frederik Heber <heber@…> (01/17/11 18:58:49)

git-committer:

Frederik Heber <heber@…> (02/04/11 18:56:38)

Message:

Extended Fragmentations tests by check for number of fragments per order.

• Numbers are taken directly from one year old calculations (and still match).

Location:

tests/Fragmentations

Files:

• 1_2-dimethoxyethane.test (modified) (1 diff)
• 1_2-dimethylbenzene.test (modified) (1 diff)
• 2-methylcyclohexanone.test (modified) (1 diff)
• N_N-dimethylacetamide.test (modified) (1 diff)
• benzene.test (modified) (1 diff)
• cholesterol.test (modified) (1 diff)
• cycloheptane.test (modified) (1 diff)
• dimethyl_bromomalonate.test (modified) (1 diff)
• glucose.test (modified) (1 diff)
• heptan.test (modified) (1 diff)
• isoleucine.test (modified) (1 diff)
• neohexane.test (modified) (1 diff)
• proline.test (modified) (1 diff)
• putrescine.test (modified) (1 diff)
• tartaric_acid.test (modified) (1 diff)

tests/Fragmentations/1_2-dimethoxyethane.test

@@ -6 +6 @@
 set -e
 
+FragOrder_1=6
+FragOrder_2=11
+FragOrder_3=15
+FragOrder_4=18
+
 for order in 1 2 3 4; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/1_2-dimethylbenzene.test

@@ -6 +6 @@
 set -e
 
+FragOrder_1=8
+FragOrder_2=16
+FragOrder_3=26
+FragOrder_4=39
+
 for order in 1 2 3 4; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/2-methylcyclohexanone.test

@@ -6 +6 @@
 set -e
 
+FragOrder_1=8
+FragOrder_2=16
+FragOrder_3=26
+FragOrder_4=39
+
 for order in 1 2 3 4; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/N_N-dimethylacetamide.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=6
+FragOrder_2=11
+FragOrder_3=17
+FragOrder_4=23
+FragOrder_5=27
+FragOrder_6=28
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/benzene.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=6
+FragOrder_2=12
+FragOrder_3=18
+FragOrder_4=24
+FragOrder_5=30
+FragOrder_6=31
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/cholesterol.test

@@ -6 +6 @@
 set -e
 
+FragOrder_1=28
+FragOrder_2=59
+FragOrder_3=107
+FragOrder_4=191
+
 for order in 1 2 3 4; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/cycloheptane.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=7
+FragOrder_2=14
+FragOrder_3=21
+FragOrder_4=28
+FragOrder_5=35
+FragOrder_6=42
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/dimethyl_bromomalonate.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=10
+FragOrder_2=19
+FragOrder_3=30
+FragOrder_4=45
+FragOrder_5=63
+FragOrder_6=83
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 2.
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/glucose.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=12
+FragOrder_2=23
+FragOrder_3=37
+FragOrder_4=57
+FragOrder_5=83
+FragOrder_6=116
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/heptan.test

@@ -6 +6 @@
 set -e
 
+FragOrder_1=7
+FragOrder_2=13
+FragOrder_3=18
+FragOrder_4=22
+
 for order in 1 2 3 4; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/isoleucine.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=9
+FragOrder_2=17
+FragOrder_3=27
+FragOrder_4=40
+FragOrder_5=55
+FragOrder_6=70
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/neohexane.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=6
+FragOrder_2=11
+FragOrder_3=18
+FragOrder_4=25
+FragOrder_5=29
+FragOrder_6=30
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/proline.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=8
+FragOrder_2=16
+FragOrder_3=26
+FragOrder_4=39
+FragOrder_5=52
+FragOrder_6=64
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/putrescine.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=6
+FragOrder_2=11
+FragOrder_3=15
+FragOrder_4=18
+FragOrder_5=20
+FragOrder_6=21
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done
 

tests/Fragmentations/tartaric_acid.test

@@ -6 +6 @@
 set -e
 
-for order in 1 2 3 4; do
+FragOrder_1=10
+FragOrder_2=19
+FragOrder_3=31
+FragOrder_4=47
+FragOrder_5=67
+FragOrder_6=90
+
+for order in 1 2 3 4 5 6; do
   Fragmentation_run 0 $order 1.55
+  no_fragments=`ls ${testdir}/$order/${FRAGMENTPREFIX}*.conf | wc -l`
+  echo "Number of fragment files on order $order is $no_fragments."
+  eval test "$no_fragments = \$FragOrder_$order" || exit 1
 done