source: tests/regression/Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at@ 3f6aac

Action_Thermostats Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 3f6aac was 310445, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added RandomPerturbationAction.

  • this should be when doing structural optimization for getting given configurations out of ambivalent states, e.g. a water molecule whose three atoms define a straight line.
  • note that we need to use a sensible random number distribution, the default is not doing what's expected. Added to docu.
  • TESTS: Added regression test with undo/redo.
  • DOCU: Added documentation to userguide.
  • Property mode set to 100644
File size: 2.5 KB
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1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2017 Frederik Heber
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### randomly perturb atom
19
20AT_SETUP([Atoms - random perturbation])
21AT_KEYWORDS([atoms random-perturbation])
22file=water.xyz
23AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore])
24AT_CHECK([../../molecuilder -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1], 0, [ignore], [ignore])
25AT_CHECK([diff -I '.*reated' $file ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/post/water.xyz], 0, [ignore], [ignore])
26AT_CLEANUP
27
28AT_SETUP([Atoms - random perturbation with Undo])
29AT_KEYWORDS([atoms random-perturbation undo])
30file=water.xyz
31AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore])
32AT_CHECK([../../molecuilder -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --undo], 0, [ignore], [ignore])
33AT_CHECK([diff -I '.*reated' $file ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz], 0, [ignore], [ignore])
34AT_CLEANUP
35
36
37AT_SETUP([Atoms - random perturbation with Redo])
38AT_KEYWORDS([atoms random-perturbation redo])
39file=water.xyz
40AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore])
41AT_CHECK([../../molecuilder -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --undo --redo], 0, [ignore], [ignore])
42AT_CHECK([diff -I '.*reated' $file ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/post/water.xyz], 0, [ignore], [ignore])
43AT_CLEANUP
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