source: tests/regression/Analysis/testsuite-analysis.at@ d33f24

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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 GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since d33f24 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
RevLine 
[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#
[cd7a87]18AT_BANNER([MoleCuilder - Analysis])
19
[ad28ef]20# pair correlation analysis
21m4_include(Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at)
[cd7a87]22
[ad28ef]23# pair correlation analysis - range test
24m4_include(Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at)
[cd7a87]25
[ad28ef]26# pair correlation analysis to point
27m4_include(Analysis/PointCorrelation/testsuite-analysis-point-correlation.at)
[cd7a87]28
[ad28ef]29# pair correlation analysis to surface
30m4_include(Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at)
[cd7a87]31
[ad28ef]32# principal axis system
33m4_include(Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at)
[cd7a87]34
[4fc828]35# dipole angular correlation
36m4_include(Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at)
37
[a8ae6d]38# dipole angular correlation with periodic boundaries
39m4_include(Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at)
40
[df8759]41# dipole correlation - empty
42m4_include(Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at)
[cd7a87]43
[df8759]44# dipole correlation - discrete angles
45m4_include(Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at)
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