source: src/Actions/GlobalListOfActions.hpp@ abae35

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 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 abae35 was f89b45, checked in by Frederik Heber <heber@…>, 13 years ago

Added Reaction CalculateBoundingBoxAction.

exporting std::vector<double> as return value.

  • had to add trick with exporting std::vector<double> to python with help from stackoverflow("does boost python support a function returning a vector, by ref or value?") answer. We construct a vec_item template class which exports getter/setter, append, ... functionality to python.
  • This ends in typedef doubleVec in namespace MoleCuilder::PythonTypes, while within the Reaction its just a typedef defined in the .def file.
  • this type had to be prefix with PythonType_ to make it distinguishable from the functions in dir(mol) for Python/AllActions regression test.
  • TESTFIX: Also we modified Python/AllActions regression test to go in a loop over each command, thus stdout and stderr can be uniquely associated to the very command that caused them. This makes debugging a lot easier ... for this purpose the dir(mol) and filtering was placed into new listcmds.py.
  • Property mode set to 100644
File size: 2.7 KB
RevLine 
[83e90c]1/*
2 * GlobalListOfActions.hpp
3 *
4 * Created on: Sep 21, 2011
5 * Author: heber
6 */
7
8#ifndef GLOBALLISTOFACTIONS_HPP_
9#define GLOBALLISTOFACTIONS_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#define GLOBALLISTOFACTIONS \
17 (Redo) \
18 (GraphSubgraphDissection) \
19 (GraphCreateAdjacency) \
20 (GraphDepthFirstSearch) \
21 (MoleculeSaveTemperature) \
22 (MoleculeCopy) \
23 (MoleculeCreateMicelle) \
24 (MoleculeSuspendInWater) \
25 (MoleculeFillWithMolecule) \
26 (MoleculeRotateToPrincipalAxisSystem) \
27 (MoleculeSaveAdjacency) \
28 (MoleculeFillVoidWithMolecule) \
29 (MoleculeVerletIntegration) \
30 (MoleculeChangeName) \
31 (MoleculeRotateAroundSelfByAngle) \
32 (MoleculeSaveSelectedMolecules) \
33 (MoleculeSaveBonds) \
34 (MoleculeLinearInterpolationofTrajectories) \
35 (MoleculeLoad) \
36 (MoleculeBondFile) \
37 (TesselationNonConvexEnvelope) \
38 (TesselationConvexEnvelope) \
39 (CommandElementDb) \
40 (CommandVerbose) \
41 (CommandWarranty) \
42 (CommandVersion) \
43 (CommandHelp) \
44 (CommandBondLengthTable) \
45 (CommandFastParsing) \
46 (ParserSetTremoloAtomdata) \
47 (ParserParseTremoloPotentials) \
48 (ParserSetParserParameters) \
49 (ParserSetOutputFormats) \
[f89b45]50 (AnalysisCalculateBoundingBox) \
[55f299]51 (AnalysisCalculateCellVolume) \
52 (AnalysisCalculateMolarMass) \
[83e90c]53 (AnalysisDipoleAngularCorrelation) \
54 (AnalysisDipoleCorrelation) \
55 (AnalysisPairCorrelation) \
56 (AnalysisPointCorrelation) \
57 (AnalysisSurfaceCorrelation) \
58 (AnalysisMolecularVolume) \
59 (AnalysisPrincipalAxisSystem) \
60 (CommandSetRandomNumbersEngine) \
61 (CommandSetRandomNumbersDistribution) \
62 (Undo) \
63 (AtomSaveSelectedAtoms) \
64 (AtomRotateAroundOriginByAngle) \
65 (AtomChangeElement) \
66 (AtomRemove) \
67 (AtomTranslate) \
68 (AtomAdd) \
69 (WorldCenterInBox) \
70 (WorldRepeatBox) \
71 (WorldChangeBox) \
72 (WorldCenterOnEdge) \
73 (WorldSetWorldTime) \
74 (WorldOutput) \
75 (WorldSetDefaultName) \
76 (WorldScaleBox) \
77 (WorldAddEmptyBoundary) \
78 (WorldBoundInBox) \
79 (WorldInput) \
80 (SelectionNotMoleculeOfAtom) \
81 (SelectionNotAllMolecules) \
82 (SelectionNotMoleculeById) \
83 (SelectionMoleculeByOrder) \
84 (SelectionMoleculeOfAtom) \
85 (SelectionNotMoleculeByOrder) \
86 (SelectionMoleculeByName) \
87 (SelectionMoleculeById) \
88 (SelectionAllMolecules) \
89 (SelectionClearAllMolecules) \
90 (SelectionMoleculeByFormula) \
91 (SelectionNotMoleculeByFormula) \
92 (SelectionNotMoleculeByName) \
93 (SelectionNotAtomById) \
94 (SelectionAllAtomsInsideCuboid) \
95 (SelectionAllAtoms) \
96 (SelectionClearAllAtoms) \
97 (SelectionNotAllAtoms) \
98 (SelectionNotAtomByElement) \
99 (SelectionAllAtomsInsideSphere) \
100 (SelectionAllAtomsOfMolecule) \
101 (SelectionNotAllAtomsInsideSphere) \
102 (SelectionAtomByElement) \
103 (SelectionNotAllAtomsOfMolecule) \
104 (SelectionNotAllAtomsInsideCuboid) \
105 (SelectionAtomById) \
106 (FragmentationFragmentation)
107
108#endif /* GLOBALLISTOFACTIONS_HPP_ */
109
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