source: tests/regression/Bond/Add/testsuite-bond-add.at@ b6af88

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 v1.5.2
Last change on this file since b6af88 was 88afc9, checked in by Frederik Heber <heber@…>, 10 years ago

Enhanced add-bonds and remove-bonds to multiply selected pairs of atoms.

  • renamed add/remove-bond -> add/remove-bond(s) to emphasize this.
  • added regression test on three selected atoms.
  • modified userguide entry for both actions.
  • Property mode set to 100644
File size: 2.2 KB
RevLine 
[f63e41]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 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#
18### add bond
19
20AT_SETUP([Bond - adding bond])
[88afc9]21AT_KEYWORDS([bond add-bonds])
[f63e41]22file=test.pdb
23AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file $file], 0, [ignore], [ignore])
24AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
[88afc9]25AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bonds], 0, [ignore], [ignore])
26AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/post/$file], 0, [ignore], [ignore])
[f63e41]27AT_CLEANUP
28
29
30AT_SETUP([Bond - adding bond with Undo])
[88afc9]31AT_KEYWORDS([bond add-bonds undo])
[f63e41]32file=test.pdb
33AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file $file], 0, [ignore], [ignore])
34AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
[88afc9]35AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bonds --undo], 0, [ignore], [ignore])
36AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file], 0, [ignore], [ignore])
[f63e41]37AT_CLEANUP
38
39
40AT_SETUP([Bond - adding bond with Redo])
[88afc9]41AT_KEYWORDS([bond add-bonds redo])
[f63e41]42file=test.pdb
43AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file $file], 0, [ignore], [ignore])
44AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
[88afc9]45AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bonds --undo --redo], 0, [ignore], [ignore])
46AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/post/$file], 0, [ignore], [ignore])
[f63e41]47AT_CLEANUP
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