source: tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at@ 2eded3e

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide 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 GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 2eded3e was 2eded3e, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added specific Value and Parameter implemenations for Vector.

  • for the CommandLineParser the values are get parsed immediately (prior to executing any Action). Hence, names of geometry objects that first need to be created by an action cannot yet be present in the registry and thus the Action will fail.
  • we need to postpone the replacement of the geometry name by its stored vector components until the Parameter<>::get() call. This is possible as the value is validated only on get(), not on set(), i.e. giving illegal values is ok, only the Action will fail.
  • therefore, we override the specialize the template Value for Vector to allow storing of a string instead of a Vector and to allow putting the actual parsing of the string in front.
  • the Parameter overriding becomes necessary in order to override clone() and copy cstor(), there using string setters.
  • ContinuousValueTest now needs lib..Parameters, lib..Geometry.
  • static functions parseAsVector and setFromVector for convenience, e.g. QtUI needs to convert from string and to Vector.
  • TESTS: Marked dryrun store-session again as XFAIL, removed XFAIL from load- session python.
  • Property mode set to 100644
File size: 1.4 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2015 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### dry run
19
20AT_SETUP([Standard Options - dry run and store session])
21AT_KEYWORDS([options dry-run no-dry-run store-session])
22AT_SKIP_IF([../../molecuilder --help store-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
23AT_XFAIL_IF([/bin/true])
24
25# sample session
26file="session.py"
27AT_CHECK([../../molecuilder --dry-run --input hydrogen.xyz --add-atom 1 --domain-position "0,0,0" --select-all-atoms --translate-atoms --position "5,5,5" --no-dry-run --store-session $file --session-type python], 0, [ignore], [ignore])
28AT_CHECK([test -f $file], 0, [ignore], [ignore])
29AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/DryRun/post/$file], 0, [ignore], [ignore])
30
31AT_CLEANUP
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