Changeset 066442 for tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at

Timestamp:

Jan 14, 2015, 9:03:24 PM (10 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:

4f2895

Parents:

a84e8d

git-author:

Frederik Heber <heber@…> (12/19/14 16:37:33)

git-committer:

Frederik Heber <heber@…> (01/14/15 21:03:24)

Message:

Added TranslateMolecule action.

• added translate-molecule to userguide.
• added translate-miolecule regression tests.
• TranslateAtoms now has extra option position.

File:

• tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) (4 diffs)

tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at ¶

@@ -1 +1 @@
 #
 #    MoleCuilder - creates and alters molecular systems
-#    Copyright (C) 2008-2012 University of Bonn
+#    Copyright (C) 2014 Frederik Heber
 #
 #    This program is free software: you can redistribute it and/or modify
@@ -19 +19 @@
 
 AT_SETUP([Molecules - Translation with periodic boundaries])
-AT_KEYWORDS([molecules translate-atoms])
+AT_KEYWORDS([molecules translate-molecules])
 
 file=test.conf
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --translate-molecules --position "-8., -8., -8." --periodic 1], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
 
@@ -31 +31 @@
 
 AT_SETUP([Molecules - Translation with periodic boundaries with Undo])
-AT_KEYWORDS([molecules translate-atoms undo])
+AT_KEYWORDS([molecules translate-molecules undo])
 
 file=test.conf
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --translate-molecules --position "-8., -8., -8." --periodic 1 --undo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test-undo.conf], 0, [ignore], [ignore])
 
@@ -43 +43 @@
 
 AT_SETUP([Molecules - Translation with periodic boundaries with Redo])
-AT_KEYWORDS([molecules translate-atoms redo])
+AT_KEYWORDS([molecules translate-molecules redo])
 
 file=test.conf
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --translate-molecules --position "-8., -8., -8." --periodic 1 --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])