source: tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at@ d33f24

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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 GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since d33f24 was 2fe4a5, checked in by Frederik Heber <heber@…>, 9 years ago

TESTFIX: Changed all parse-tremolo-potential calls to parse-particle-parameters.

  • also in boxmaker.py.in.
  • Property mode set to 100644
File size: 10.3 KB
RevLine 
[6253ed]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
[8a957e]18### duplicating box
19
20AT_SETUP([Domain - duplicating box])
[e611dc]21AT_KEYWORDS([domain repeat-box])
[23b0c2]22
23file=test.conf
[7db9bd]24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]25AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]26AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1], 0, [stdout], [stderr])
[3bd460a]27AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]28AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]29AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]30AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]31
32file=test-x.conf
[7db9bd]33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]34AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]35AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1], 0, [stdout], [stderr])
[3bd460a]36AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]37AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]38AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]39AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]40
41file=test-y.conf
[7db9bd]42AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]43AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]44AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1], 0, [stdout], [stderr])
[3bd460a]45AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]46AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]47AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]48AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]49
50file=test-z.conf
[7db9bd]51AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]52AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]53AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2], 0, [stdout], [stderr])
[3bd460a]54AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]55AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]56AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]57AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]58
[9d613f]59file=ec.data
60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
[0d571d7]61AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[2fe4a5]62AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2], 0, [stdout], [stderr])
[9d613f]63AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
64AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
65
[8a957e]66AT_CLEANUP
[e69c87]67
68
69AT_SETUP([Domain - duplicating box with Undo])
[e611dc]70AT_KEYWORDS([domain repeat-box undo])
[e69c87]71
72file=test.conf
[7db9bd]73AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]74AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]75AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo], 0, [stdout], [stderr])
[45f835]76AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
[e69c87]77AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[45f835]78AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]79AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
80
81file=test-x.conf
[7db9bd]82AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]83AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]84AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo], 0, [stdout], [stderr])
[45f835]85AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
[e69c87]86AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[45f835]87AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]88AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
89
90file=test-y.conf
[7db9bd]91AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]92AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]93AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo], 0, [stdout], [stderr])
[45f835]94AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
[e69c87]95AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[45f835]96AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]97AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
98
99file=test-z.conf
[7db9bd]100AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]101AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]102AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo], 0, [stdout], [stderr])
[45f835]103AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
[e69c87]104AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[45f835]105AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]106AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
107
[9d613f]108file=ec.data
109AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
[0d571d7]110AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[2fe4a5]111AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo], 0, [stdout], [stderr])
[9d613f]112AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
113AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/$file], 0, [ignore], [ignore])
114
[e69c87]115AT_CLEANUP
116
117
118AT_SETUP([Domain - duplicating box with Redo])
[e611dc]119AT_KEYWORDS([domain repeat-box redo])
[e69c87]120
121file=test.conf
[7db9bd]122AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]123AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]124AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo --redo], 0, [stdout], [stderr])
[45f835]125AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
[e69c87]126AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]127AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]128AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
129
130file=test-x.conf
[7db9bd]131AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]132AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]133AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo --redo], 0, [stdout], [stderr])
[45f835]134AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
[e69c87]135AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]136AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]137AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
138
139file=test-y.conf
[7db9bd]140AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]141AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]142AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo --redo], 0, [stdout], [stderr])
[45f835]143AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
[e69c87]144AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]145AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]146AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
147
148file=test-z.conf
[7db9bd]149AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[c8b17b]150AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e1f414]151AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo --redo], 0, [stdout], [stderr])
[45f835]152AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
[e69c87]153AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]154AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]155AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
156
[9d613f]157file=ec.data
158AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
[0d571d7]159AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[2fe4a5]160AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo --redo], 0, [stdout], [stderr])
[9d613f]161AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
162AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
163
[e69c87]164AT_CLEANUP
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