source: src/Actions/GlobalListOfActions.hpp@ 0ba27c9

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults 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_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 0ba27c9 was 2082637, checked in by Frederik Heber <heber@…>, 9 years ago

Added Parse- and SaveParticleParametersAction to parse/save ParticleRegistry.

  • added regression test for parsing and saving particles file.
  • Property mode set to 100644
File size: 5.3 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
[004d5c]16#include <boost/preprocessor/seq/push_back.hpp>
[975b83]17#include <boost/preprocessor/seq/remove.hpp>
[004d5c]18
19// this is global list of actions valid for all cases
[442495]20// PLEASE adhere to the alphabetical ordering of the list of Actions
21// NOTE that Redo must remain at the front due to technical reasons
[004d5c]22#define GLOBALLISTOFACTIONS_initial \
23 (Redo) \
[f4b626a]24 (AnalysisAverageMoleculeForce) \
[442495]25 (AnalysisDipoleAngularCorrelation) \
26 (AnalysisDipoleCorrelation) \
27 (AnalysisMolecularVolume) \
28 (AnalysisPairCorrelation) \
29 (AnalysisPointCorrelation) \
30 (AnalysisPrincipalAxisSystem) \
31 (AnalysisSurfaceCorrelation) \
32 (AtomAdd) \
33 (AtomChangeElement) \
[bbf6dc]34 (AtomMirror) \
[442495]35 (AtomRemove) \
36 (AtomRotateAroundOriginByAngle) \
[2fcef3]37 (AtomSaturate) \
[442495]38 (AtomSaveSelectedAtoms) \
39 (AtomTranslate) \
[c7fe90]40 (AtomTranslateToOrigin) \
[442495]41 (BondAdd) \
42 (BondRemove) \
[f3db60]43 (CommandDryRun) \
[442495]44 (CommandElementDb) \
45 (CommandBondLengthTable) \
46 (CommandFastParsing) \
47 (CommandHelp) \
48 (CommandHelpRedistribute) \
[f3db60]49 (CommandNoDryRun) \
[442495]50 (CommandSetRandomNumbersEngine) \
51 (CommandSetRandomNumbersDistribution) \
52 (CommandStoreSession) \
53 (CommandVerbose) \
54 (CommandVersion) \
55 (CommandWarranty) \
56 (FillRegularGrid) \
57 (FillSurface) \
[aa55d0]58 (FillSuspendInMolecule) \
[6801f4]59 (FillVolume) \
[442495]60 (FragmentationAnalyseFragmentationResults) \
61 (FragmentationClearFragmentationResults) \
62 (FragmentationFragmentation) \
63 (FragmentationFragmentationAutomation) \
64 (FragmentationMolecularDynamics) \
65 (FragmentationParseFragmentJobs) \
66 (FragmentationStoreSaturatedFragment) \
[e5f61ba]67 (FragmentationStructuralOptimization) \
[22b786]68 (GraphUpdateMolecules) \
[343c5a]69 (GraphCorrectBondDegree) \
[004d5c]70 (GraphCreateAdjacency) \
71 (GraphDepthFirstSearch) \
[560cbf]72 (GraphDestroyAdjacency) \
[22b786]73 (GraphSubgraphDissection) \
[442495]74 (MoleculeBondFile) \
75 (MoleculeChangeName) \
76 (MoleculeChangeBondAngle) \
[004d5c]77 (MoleculeCopy) \
[1a48d2]78 (MoleculeForceAnnealing) \
[442495]79 (MoleculeLinearInterpolationofTrajectories) \
80 (MoleculeLoad) \
[867473]81 (MoleculeRemove) \
[004d5c]82 (MoleculeRotateAroundSelfByAngle) \
[442495]83 (MoleculeRotateToPrincipalAxisSystem) \
84 (MoleculeSaveAdjacency) \
[004d5c]85 (MoleculeSaveBonds) \
[442495]86 (MoleculeSaveSelectedMolecules) \
87 (MoleculeSaveTemperature) \
[3a51bd]88 (MoleculeStretchBond) \
[066442]89 (MoleculeTranslate) \
[442495]90 (MoleculeVerletIntegration) \
[50d49d]91 (PotentialFitPartialCharges) \
[442495]92 (PotentialParseHomologies) \
[2082637]93 (PotentialParseParticleParameters) \
[f1eabd]94 (PotentialParsePotentials) \
[442495]95 (PotentialSaveHomologies) \
[2082637]96 (PotentialSaveParticleParameters) \
[0ea063]97 (PotentialSavePotentials) \
[004d5c]98 (ParserParseTremoloPotentials) \
99 (ParserSaveSelectedAtomsAsExtTypes) \
100 (ParserSetParserParameters) \
101 (ParserSetOutputFormats) \
[442495]102 (ParserSetTremoloAtomdata) \
[004d5c]103 (Undo) \
[442495]104 (SelectionAllAtoms) \
105 (SelectionAllAtomsInsideVolume) \
106 (SelectionAllAtomsOfMolecule) \
[004d5c]107 (SelectionAllMolecules) \
[442495]108 (SelectionAllShapes) \
109 (SelectionAtomByElement) \
110 (SelectionAtomById) \
111 (SelectionAtomByOrder) \
112 (SelectionClearAllAtoms) \
[004d5c]113 (SelectionClearAllMolecules) \
[442495]114 (SelectionInvertAtoms) \
[ebc499]115 (SelectionInvertMolecules) \
[442495]116 (SelectionMoleculeOfAtom) \
[004d5c]117 (SelectionMoleculeByFormula) \
[442495]118 (SelectionMoleculeById) \
119 (SelectionMoleculeByName) \
120 (SelectionMoleculeByOrder) \
[004d5c]121 (SelectionNotAllAtoms) \
[eff536]122 (SelectionNotAllAtomsInsideVolume) \
[004d5c]123 (SelectionNotAllAtomsOfMolecule) \
[442495]124 (SelectionNotAllMolecules) \
[a27dcb]125 (SelectionNotAllShapes) \
[442495]126 (SelectionNotAtomById) \
127 (SelectionNotAtomByElement) \
128 (SelectionNotAtomByOrder) \
129 (SelectionNotMoleculeOfAtom) \
130 (SelectionNotMoleculeByFormula) \
131 (SelectionNotMoleculeById) \
132 (SelectionNotMoleculeByName) \
133 (SelectionNotMoleculeByOrder) \
[2c004d]134 (SelectionNotShapeByName) \
[3213f2]135 (SelectionPopAtoms) \
136 (SelectionPushAtoms) \
[a84e8d]137 (SelectionPopMolecules) \
138 (SelectionPushMolecules) \
[442495]139 (SelectionShapeByName) \
[d475a6]140 (ShapeCombineShapes) \
[f20da5]141 (ShapeCreateShape) \
[0b5057]142 (ShapeRemoveShape) \
[a2bbb1]143 (ShapeRotateShape) \
[29ea65]144 (ShapeStretchShape) \
[442495]145 (ShapeTranslateShape) \
146 (TesselationConvexEnvelope) \
147 (TesselationNonConvexEnvelope) \
148 (WorldAddEmptyBoundary) \
149 (WorldBoundInBox) \
150 (WorldCenterInBox) \
151 (WorldCenterOnEdge) \
152 (WorldChangeBox) \
153 (WorldInput) \
154 (WorldOutput) \
155 (WorldOutputAs) \
156 (WorldRepeatBox) \
157 (WorldScaleBox) \
158 (WorldSetBoundaryConditions) \
159 (WorldSetDefaultName) \
160 (WorldSetWorldTime)
[004d5c]161
[786d28]162// extend list of actions in case levmar is available
[48d20d]163#ifdef HAVE_LEVMAR
164#define GLOBALLISTOFACTIONS_LEVMAR \
165 BOOST_PP_SEQ_PUSH_BACK( \
[98d166]166 BOOST_PP_SEQ_PUSH_BACK( \
167 GLOBALLISTOFACTIONS_initial, \
168 PotentialFitPotential \
169 ), \
170 PotentialFitCompoundPotential \
[48d20d]171 )
172#else
173#define GLOBALLISTOFACTIONS_LEVMAR \
[786d28]174 GLOBALLISTOFACTIONS_initial
[48d20d]175#endif /* HAVE_LEVMAR */
176
177// define final list
[0d4168]178#ifdef HAVE_PYTHON
179#define GLOBALLISTOFACTIONS_PYTHON \
180 BOOST_PP_SEQ_PUSH_BACK( \
181 GLOBALLISTOFACTIONS_LEVMAR, \
182 CommandLoadSession \
183 )
184#else
185#define GLOBALLISTOFACTIONS_PYTHON \
186 GLOBALLISTOFACTIONS_LEVMAR
187#endif
188
189#define GLOBALLISTOFACTIONS GLOBALLISTOFACTIONS_PYTHON
190
191// define python list
192// skips CommandLoadSession as this causes dangerous infinite loops
193#define GLOBALLISTOFPYTHONACTIONS \
194 GLOBALLISTOFACTIONS_LEVMAR
[48d20d]195
[83e90c]196#endif /* GLOBALLISTOFACTIONS_HPP_ */
197
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