source: tests/regression/Analysis/testsuite-analysis.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 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
Line 
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#
18AT_BANNER([MoleCuilder - Analysis])
19
20# pair correlation analysis
21m4_include(Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at)
22
23# pair correlation analysis - range test
24m4_include(Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at)
25
26# pair correlation analysis to point
27m4_include(Analysis/PointCorrelation/testsuite-analysis-point-correlation.at)
28
29# pair correlation analysis to surface
30m4_include(Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at)
31
32# principal axis system
33m4_include(Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at)
34
35# dipole angular correlation
36m4_include(Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at)
37
38# dipole angular correlation with periodic boundaries
39m4_include(Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at)
40
41# dipole correlation - empty
42m4_include(Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at)
43
44# dipole correlation - discrete angles
45m4_include(Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at)
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