source: src/Actions/GlobalListOfActions.hpp@ d96482

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 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 FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes 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 Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since d96482 was 78202b, checked in by Frederik Heber <heber@…>, 9 years ago

Adding potential action to parse and save atom fragment associations.

  • Made KeySet serializable.
  • added documentation on save and parse atom fragments.
  • 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) \
[78202b]92 (PotentialParseAtomFragments) \
[442495]93 (PotentialParseHomologies) \
[2082637]94 (PotentialParseParticleParameters) \
[f1eabd]95 (PotentialParsePotentials) \
[78202b]96 (PotentialSaveAtomFragments) \
[442495]97 (PotentialSaveHomologies) \
[2082637]98 (PotentialSaveParticleParameters) \
[0ea063]99 (PotentialSavePotentials) \
[004d5c]100 (ParserParseTremoloPotentials) \
101 (ParserSaveSelectedAtomsAsExtTypes) \
102 (ParserSetParserParameters) \
103 (ParserSetOutputFormats) \
[442495]104 (ParserSetTremoloAtomdata) \
[004d5c]105 (Undo) \
[442495]106 (SelectionAllAtoms) \
107 (SelectionAllAtomsInsideVolume) \
108 (SelectionAllAtomsOfMolecule) \
[004d5c]109 (SelectionAllMolecules) \
[442495]110 (SelectionAllShapes) \
111 (SelectionAtomByElement) \
112 (SelectionAtomById) \
113 (SelectionAtomByOrder) \
114 (SelectionClearAllAtoms) \
[004d5c]115 (SelectionClearAllMolecules) \
[442495]116 (SelectionInvertAtoms) \
[ebc499]117 (SelectionInvertMolecules) \
[442495]118 (SelectionMoleculeOfAtom) \
[004d5c]119 (SelectionMoleculeByFormula) \
[442495]120 (SelectionMoleculeById) \
121 (SelectionMoleculeByName) \
122 (SelectionMoleculeByOrder) \
[004d5c]123 (SelectionNotAllAtoms) \
[eff536]124 (SelectionNotAllAtomsInsideVolume) \
[004d5c]125 (SelectionNotAllAtomsOfMolecule) \
[442495]126 (SelectionNotAllMolecules) \
[a27dcb]127 (SelectionNotAllShapes) \
[442495]128 (SelectionNotAtomById) \
129 (SelectionNotAtomByElement) \
130 (SelectionNotAtomByOrder) \
131 (SelectionNotMoleculeOfAtom) \
132 (SelectionNotMoleculeByFormula) \
133 (SelectionNotMoleculeById) \
134 (SelectionNotMoleculeByName) \
135 (SelectionNotMoleculeByOrder) \
[2c004d]136 (SelectionNotShapeByName) \
[3213f2]137 (SelectionPopAtoms) \
138 (SelectionPushAtoms) \
[a84e8d]139 (SelectionPopMolecules) \
140 (SelectionPushMolecules) \
[442495]141 (SelectionShapeByName) \
[d475a6]142 (ShapeCombineShapes) \
[f20da5]143 (ShapeCreateShape) \
[0b5057]144 (ShapeRemoveShape) \
[a2bbb1]145 (ShapeRotateShape) \
[29ea65]146 (ShapeStretchShape) \
[442495]147 (ShapeTranslateShape) \
148 (TesselationConvexEnvelope) \
149 (TesselationNonConvexEnvelope) \
150 (WorldAddEmptyBoundary) \
151 (WorldBoundInBox) \
152 (WorldCenterInBox) \
153 (WorldCenterOnEdge) \
154 (WorldChangeBox) \
155 (WorldInput) \
156 (WorldOutput) \
157 (WorldOutputAs) \
158 (WorldRepeatBox) \
159 (WorldScaleBox) \
160 (WorldSetBoundaryConditions) \
161 (WorldSetDefaultName) \
162 (WorldSetWorldTime)
[004d5c]163
[786d28]164// extend list of actions in case levmar is available
[48d20d]165#ifdef HAVE_LEVMAR
166#define GLOBALLISTOFACTIONS_LEVMAR \
167 BOOST_PP_SEQ_PUSH_BACK( \
[98d166]168 BOOST_PP_SEQ_PUSH_BACK( \
169 GLOBALLISTOFACTIONS_initial, \
170 PotentialFitPotential \
171 ), \
172 PotentialFitCompoundPotential \
[48d20d]173 )
174#else
175#define GLOBALLISTOFACTIONS_LEVMAR \
[786d28]176 GLOBALLISTOFACTIONS_initial
[48d20d]177#endif /* HAVE_LEVMAR */
178
179// define final list
[0d4168]180#ifdef HAVE_PYTHON
181#define GLOBALLISTOFACTIONS_PYTHON \
182 BOOST_PP_SEQ_PUSH_BACK( \
183 GLOBALLISTOFACTIONS_LEVMAR, \
184 CommandLoadSession \
185 )
186#else
187#define GLOBALLISTOFACTIONS_PYTHON \
188 GLOBALLISTOFACTIONS_LEVMAR
189#endif
190
191#define GLOBALLISTOFACTIONS GLOBALLISTOFACTIONS_PYTHON
192
193// define python list
194// skips CommandLoadSession as this causes dangerous infinite loops
195#define GLOBALLISTOFPYTHONACTIONS \
196 GLOBALLISTOFACTIONS_LEVMAR
[48d20d]197
[83e90c]198#endif /* GLOBALLISTOFACTIONS_HPP_ */
199
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