source: src/Actions/GlobalListOfActions.hpp

Candidate_v1.6.1
Last change on this file was f5ea10, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

Added Graph6Reader, extended BoostGraphCreator, added ChemicalSpaceEvaluatorAction.

  • added visible generateAllInducedSubgraphs to Extractors.
  • TESTS: due to new option "graph6" containing a digit we needed to modify moltest_check.py to also scan for digits and not just letters.
  • DOCU: Added evaluate-chemical-space to userguide.
  • Property mode set to 100644
File size: 5.7 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
[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) \
[310445]35 (AtomRandomPerturbation) \
[442495]36 (AtomRemove) \
37 (AtomRotateAroundOriginByAngle) \
[2fcef3]38 (AtomSaturate) \
[442495]39 (AtomSaveSelectedAtoms) \
40 (AtomTranslate) \
[c7fe90]41 (AtomTranslateToOrigin) \
[442495]42 (BondAdd) \
43 (BondRemove) \
[2d1280]44 (BondSetDegree) \
[f3db60]45 (CommandDryRun) \
[442495]46 (CommandElementDb) \
47 (CommandBondLengthTable) \
48 (CommandFastParsing) \
49 (CommandHelp) \
50 (CommandHelpRedistribute) \
[f3db60]51 (CommandNoDryRun) \
[442495]52 (CommandSetRandomNumbersEngine) \
53 (CommandSetRandomNumbersDistribution) \
54 (CommandStoreSession) \
55 (CommandVerbose) \
56 (CommandVersion) \
57 (CommandWarranty) \
58 (FillRegularGrid) \
59 (FillSurface) \
[aa55d0]60 (FillSuspendInMolecule) \
[6801f4]61 (FillVolume) \
[442495]62 (FragmentationAnalyseFragmentationResults) \
63 (FragmentationClearFragmentationResults) \
64 (FragmentationFragmentation) \
65 (FragmentationFragmentationAutomation) \
66 (FragmentationMolecularDynamics) \
67 (FragmentationParseFragmentJobs) \
[73a5f7]68 (FragmentationParseFragmentResults) \
69 (FragmentationSaveFragmentResults) \
[442495]70 (FragmentationStoreSaturatedFragment) \
[e5f61ba]71 (FragmentationStructuralOptimization) \
[987145]72 (GeometryDistanceToVector) \
73 (GeometryInputToVector) \
74 (GeometryPlaneToVector) \
75 (GeometryPositionToVector) \
[836972]76 (GeometryRemove) \
[f5ea10]77 (GraphChemicalSpaceEvaluator) \
[22b786]78 (GraphUpdateMolecules) \
[343c5a]79 (GraphCorrectBondDegree) \
[004d5c]80 (GraphCreateAdjacency) \
81 (GraphDepthFirstSearch) \
[560cbf]82 (GraphDestroyAdjacency) \
[22b786]83 (GraphSubgraphDissection) \
[442495]84 (MoleculeBondFile) \
85 (MoleculeChangeName) \
86 (MoleculeChangeBondAngle) \
[004d5c]87 (MoleculeCopy) \
[1a48d2]88 (MoleculeForceAnnealing) \
[442495]89 (MoleculeLinearInterpolationofTrajectories) \
90 (MoleculeLoad) \
[867473]91 (MoleculeRemove) \
[788dce]92 (MoleculeRotateAroundBond) \
[004d5c]93 (MoleculeRotateAroundSelfByAngle) \
[442495]94 (MoleculeRotateToPrincipalAxisSystem) \
95 (MoleculeSaveAdjacency) \
[004d5c]96 (MoleculeSaveBonds) \
[442495]97 (MoleculeSaveSelectedMolecules) \
98 (MoleculeSaveTemperature) \
[3a51bd]99 (MoleculeStretchBond) \
[066442]100 (MoleculeTranslate) \
[442495]101 (MoleculeVerletIntegration) \
[50d49d]102 (PotentialFitPartialCharges) \
[78202b]103 (PotentialParseAtomFragments) \
[442495]104 (PotentialParseHomologies) \
[2082637]105 (PotentialParseParticleParameters) \
[f1eabd]106 (PotentialParsePotentials) \
[78202b]107 (PotentialSaveAtomFragments) \
[442495]108 (PotentialSaveHomologies) \
[2082637]109 (PotentialSaveParticleParameters) \
[0ea063]110 (PotentialSavePotentials) \
[004d5c]111 (ParserSaveSelectedAtomsAsExtTypes) \
112 (ParserSetParserParameters) \
113 (ParserSetOutputFormats) \
[442495]114 (ParserSetTremoloAtomdata) \
[004d5c]115 (Undo) \
[442495]116 (SelectionAllAtoms) \
117 (SelectionAllAtomsInsideVolume) \
118 (SelectionAllAtomsOfMolecule) \
[004d5c]119 (SelectionAllMolecules) \
[442495]120 (SelectionAllShapes) \
121 (SelectionAtomByElement) \
122 (SelectionAtomById) \
[3f6aac]123 (SelectionAtomByName) \
[442495]124 (SelectionAtomByOrder) \
125 (SelectionClearAllAtoms) \
[004d5c]126 (SelectionClearAllMolecules) \
[442495]127 (SelectionInvertAtoms) \
[ebc499]128 (SelectionInvertMolecules) \
[442495]129 (SelectionMoleculeOfAtom) \
[004d5c]130 (SelectionMoleculeByFormula) \
[442495]131 (SelectionMoleculeById) \
132 (SelectionMoleculeByName) \
133 (SelectionMoleculeByOrder) \
[004d5c]134 (SelectionNotAllAtoms) \
[eff536]135 (SelectionNotAllAtomsInsideVolume) \
[004d5c]136 (SelectionNotAllAtomsOfMolecule) \
[442495]137 (SelectionNotAllMolecules) \
[a27dcb]138 (SelectionNotAllShapes) \
[442495]139 (SelectionNotAtomByElement) \
[3f6aac]140 (SelectionNotAtomById) \
141 (SelectionNotAtomByName) \
[442495]142 (SelectionNotAtomByOrder) \
143 (SelectionNotMoleculeOfAtom) \
144 (SelectionNotMoleculeByFormula) \
145 (SelectionNotMoleculeById) \
146 (SelectionNotMoleculeByName) \
147 (SelectionNotMoleculeByOrder) \
[2c004d]148 (SelectionNotShapeByName) \
[3213f2]149 (SelectionPopAtoms) \
150 (SelectionPushAtoms) \
[a84e8d]151 (SelectionPopMolecules) \
152 (SelectionPushMolecules) \
[442495]153 (SelectionShapeByName) \
[d475a6]154 (ShapeCombineShapes) \
[f20da5]155 (ShapeCreateShape) \
[0b5057]156 (ShapeRemoveShape) \
[a2bbb1]157 (ShapeRotateShape) \
[29ea65]158 (ShapeStretchShape) \
[442495]159 (ShapeTranslateShape) \
160 (TesselationConvexEnvelope) \
161 (TesselationNonConvexEnvelope) \
162 (WorldAddEmptyBoundary) \
163 (WorldBoundInBox) \
164 (WorldCenterInBox) \
165 (WorldCenterOnEdge) \
166 (WorldChangeBox) \
167 (WorldInput) \
168 (WorldOutput) \
169 (WorldOutputAs) \
170 (WorldRepeatBox) \
171 (WorldScaleBox) \
172 (WorldSetBoundaryConditions) \
173 (WorldSetDefaultName) \
[72e40d0]174 (WorldSetWorldTime) \
175 (WorldStepWorldTime)
[004d5c]176
[786d28]177// extend list of actions in case levmar is available
[48d20d]178#ifdef HAVE_LEVMAR
179#define GLOBALLISTOFACTIONS_LEVMAR \
180 BOOST_PP_SEQ_PUSH_BACK( \
[98d166]181 BOOST_PP_SEQ_PUSH_BACK( \
182 GLOBALLISTOFACTIONS_initial, \
183 PotentialFitPotential \
184 ), \
185 PotentialFitCompoundPotential \
[48d20d]186 )
187#else
188#define GLOBALLISTOFACTIONS_LEVMAR \
[786d28]189 GLOBALLISTOFACTIONS_initial
[48d20d]190#endif /* HAVE_LEVMAR */
191
192// define final list
[0d4168]193#ifdef HAVE_PYTHON
194#define GLOBALLISTOFACTIONS_PYTHON \
195 BOOST_PP_SEQ_PUSH_BACK( \
196 GLOBALLISTOFACTIONS_LEVMAR, \
197 CommandLoadSession \
198 )
199#else
200#define GLOBALLISTOFACTIONS_PYTHON \
201 GLOBALLISTOFACTIONS_LEVMAR
202#endif
203
204#define GLOBALLISTOFACTIONS GLOBALLISTOFACTIONS_PYTHON
205
206// define python list
207// skips CommandLoadSession as this causes dangerous infinite loops
208#define GLOBALLISTOFPYTHONACTIONS \
209 GLOBALLISTOFACTIONS_LEVMAR
[48d20d]210
[83e90c]211#endif /* GLOBALLISTOFACTIONS_HPP_ */
212
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