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testsuite-python-returnvalueactions.at@ 2cb77c

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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 Candidate_v1.7.0 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

Last change on this file since 2cb77c was cc6e5c, checked in by Frederik Heber <heber@…>, 11 years ago

Replaced Reactions by simple function exported to pyMoleCuilder.

Reactions are a bad idea from the start, calculations do not need to be undone. Hence, why make them into an Action that is specifically undoable?
removed all Reaction..-related files.
removed ActinQueue::getLastAction().
removed CalculateBoundingBoxAction, CalculateCellVolumeAction, and CalculateMolarMassAction, replaced by small function in Python folder.
TESTFIX: removed associated regression tests in Analysis.
modified boxmaker.py.in as names of functions changed.
removed Actions/pyMoleCuilder.cpp, is redunant with PythonScripting_impl.hpp.

Property mode set to 100644

File size: 1.9 KB

Rev	Line
[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	#
	18	#
	19	# MoleCuilder - creates and alters molecular systems
	20	# Copyright (C) 2008-2012 University of Bonn
	21	#
	22	# This program is free software: you can redistribute it and/or modify
	23	# it under the terms of the GNU General Public License as published by
	24	# the Free Software Foundation, either version 3 of the License, or
	25	# (at your option) any later version.
	26	#
	27	# This program is distributed in the hope that it will be useful,
	28	# but WITHOUT ANY WARRANTY; without even the implied warranty of
	29	# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
	30	# GNU General Public License for more details.
	31	#
	32	# You should have received a copy of the GNU General Public License
	33	# along with this program. If not, see <http://www.gnu.org/licenses/>.
	34	#
[54088a]	35	# ReturnValueActions
	36
	37	AT_SETUP([Python externalization - Actions with return value])
	38	AT_KEYWORDS([python returntype])
	39	AT_DATA([pythontest.py], [[
	40	import sys
	41	import pyMoleCuilder
[cc6e5c]	42	volume=pyMoleCuilder.getDomainVolume()
[54088a]	43	if volume == 8000.0:
	44	sys.exit(0)
	45	else:
	46	sys.exit(1)
	47	]])
[c015b3]	48	AT_CHECK([../../run pythontest.py], 0, [stdout], [ignore])
[54088a]	49	AT_CHECK([fgrep "volume is 8000" stdout], 0, [ignore], [ignore])
	50	AT_CLEANUP

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