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 99b0dc was 99b0dc, checked in by Frederik Heber <heber@…>, 13 years ago |
|
FragmentAction now has instead of path a types parameter.
- new output-types parameter, is a vector<string> for giving a list of desired
output types similar to SetOutputFormatAction.
- TESTFIX: as vector<string> cannot have default value, we had to adapt the two
regression tests Fragmentation/FragmentMolecule.. and the fragmentation
tests.
|
-
Property mode
set to
100644
|
|
File size:
749 bytes
|
| Line | |
|---|
| 1 | ### putrescine - order 1
|
|---|
| 2 |
|
|---|
| 3 | AT_SETUP([Fragmentations - putrescine order 1])
|
|---|
| 4 | AT_KEYWORDS([fragmentation non-convex-envelope])
|
|---|
| 5 |
|
|---|
| 6 | MOL=putrescine
|
|---|
| 7 | DISTANCE="2."
|
|---|
| 8 | FILENAME="BondFragment"
|
|---|
| 9 |
|
|---|
| 10 | FragNo=6
|
|---|
| 11 |
|
|---|
| 12 | file=${MOL}.xyz
|
|---|
| 13 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
|
|---|
| 14 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 15 |
|
|---|
| 16 | AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE --output-types "mpqc pcp xyz"], 0, [stdout], [stderr])
|
|---|
| 17 | AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
|
|---|
| 18 | AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])
|
|---|
| 19 | AT_CHECK([ls ${FILENAME}*.in | wc -l | grep $FragNo], 0, [ignore], [ignore])
|
|---|
| 20 |
|
|---|
| 21 | AT_CLEANUP
|
|---|
| 22 |
|
|---|
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