source: src/Actions/GlobalListOfActions.hpp@ 55c494

Candidate_v1.7.0 stable
Last change on this file since 55c494 was 55c494, checked in by Frederik Heber <frederik.heber@…>, 4 years ago

Added GeneratePotentialsAction.

  • this generates all potential combinations for a given fragment.
  • exposed PotentialFactory::getDefaultInstance() for constant instance to be able to gather more information about the potential such as the binding model.
  • DOCU: Added documentation.
  • TEST: Added regression test case.
  • Property mode set to 100644
File size: 5.9 KB
Line 
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#include <boost/preprocessor/seq/push_back.hpp>
17#include <boost/preprocessor/seq/remove.hpp>
18
19// this is global list of actions valid for all cases
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
22#define GLOBALLISTOFACTIONS_initial \
23 (Redo) \
24 (AnalysisAverageMoleculeForce) \
25 (AnalysisDipoleAngularCorrelation) \
26 (AnalysisDipoleCorrelation) \
27 (AnalysisMolecularVolume) \
28 (AnalysisPairCorrelation) \
29 (AnalysisPointCorrelation) \
30 (AnalysisPrincipalAxisSystem) \
31 (AnalysisSurfaceCorrelation) \
32 (AtomAdd) \
33 (AtomBondify) \
34 (AtomChangeElement) \
35 (AtomMirror) \
36 (AtomRandomPerturbation) \
37 (AtomRemove) \
38 (AtomRotateAroundOriginByAngle) \
39 (AtomSaturate) \
40 (AtomSaveSelectedAtoms) \
41 (AtomTranslate) \
42 (AtomTranslateToOrigin) \
43 (BondAdd) \
44 (BondRemove) \
45 (BondSetDegree) \
46 (CommandDryRun) \
47 (CommandElementDb) \
48 (CommandBondLengthTable) \
49 (CommandFastParsing) \
50 (CommandHelp) \
51 (CommandHelpRedistribute) \
52 (CommandNoDryRun) \
53 (CommandSetRandomNumbersEngine) \
54 (CommandSetRandomNumbersDistribution) \
55 (CommandStoreSession) \
56 (CommandUndoMark) \
57 (CommandVerbose) \
58 (CommandVersion) \
59 (CommandWarranty) \
60 (FillRegularGrid) \
61 (FillSurface) \
62 (FillSuspendInMolecule) \
63 (FillVolume) \
64 (FragmentationAnalyseFragmentationResults) \
65 (FragmentationClearFragmentationResults) \
66 (FragmentationClearFragmentationState) \
67 (FragmentationEvaluateStability) \
68 (FragmentationFragmentation) \
69 (FragmentationFragmentationAutomation) \
70 (FragmentationMolecularDynamics) \
71 (FragmentationParseFragmentJobs) \
72 (FragmentationParseFragmentResults) \
73 (FragmentationSaveFragmentResults) \
74 (FragmentationStoreSaturatedFragment) \
75 (FragmentationStructuralOptimization) \
76 (GeometryDistanceToVector) \
77 (GeometryInputToVector) \
78 (GeometryPlaneToVector) \
79 (GeometryPositionToVector) \
80 (GeometryRemove) \
81 (GraphChemicalSpaceEvaluator) \
82 (GraphUpdateMolecules) \
83 (GraphCorrectBondDegree) \
84 (GraphCreateAdjacency) \
85 (GraphDepthFirstSearch) \
86 (GraphDestroyAdjacency) \
87 (GraphPrintSelectedAtomsAsGraphString) \
88 (GraphSubgraphDissection) \
89 (MoleculeBondFile) \
90 (MoleculeChangeName) \
91 (MoleculeChangeBondAngle) \
92 (MoleculeCopy) \
93 (MoleculeForceAnnealing) \
94 (MoleculeLinearInterpolationofTrajectories) \
95 (MoleculeLoad) \
96 (MoleculeRemove) \
97 (MoleculeRotateAroundBond) \
98 (MoleculeRotateAroundSelfByAngle) \
99 (MoleculeRotateToPrincipalAxisSystem) \
100 (MoleculeSaveAdjacency) \
101 (MoleculeSaveBonds) \
102 (MoleculeSaveSelectedMolecules) \
103 (MoleculeSaveEnergies) \
104 (MoleculeStretchBond) \
105 (MoleculeTranslate) \
106 (MoleculeVerletIntegration) \
107 (PotentialFitPartialCharges) \
108 (PotentialGeneratePotentials) \
109 (PotentialParseAtomFragments) \
110 (PotentialParseHomologies) \
111 (PotentialParseParticleParameters) \
112 (PotentialParsePotentials) \
113 (PotentialSaveAtomFragments) \
114 (PotentialSaveHomologies) \
115 (PotentialSaveParticleParameters) \
116 (PotentialSavePotentials) \
117 (ParserSaveSelectedAtomsAsExtTypes) \
118 (ParserSetParserParameters) \
119 (ParserSetOutputFormats) \
120 (ParserSetTremoloAtomdata) \
121 (Undo) \
122 (SelectionAllAtoms) \
123 (SelectionAllAtomsInsideVolume) \
124 (SelectionAllAtomsOfMolecule) \
125 (SelectionAllMolecules) \
126 (SelectionAllShapes) \
127 (SelectionAtomBondNeighbors) \
128 (SelectionAtomByElement) \
129 (SelectionAtomById) \
130 (SelectionAtomByName) \
131 (SelectionAtomByOrder) \
132 (SelectionAtomByRandom) \
133 (SelectionClearAllAtoms) \
134 (SelectionClearAllMolecules) \
135 (SelectionInvertAtoms) \
136 (SelectionInvertMolecules) \
137 (SelectionMoleculeOfAtom) \
138 (SelectionMoleculeByFormula) \
139 (SelectionMoleculeById) \
140 (SelectionMoleculeByName) \
141 (SelectionMoleculeByOrder) \
142 (SelectionNotAllAtoms) \
143 (SelectionNotAllAtomsInsideVolume) \
144 (SelectionNotAllAtomsOfMolecule) \
145 (SelectionNotAllMolecules) \
146 (SelectionNotAllShapes) \
147 (SelectionNotAtomByElement) \
148 (SelectionNotAtomById) \
149 (SelectionNotAtomByName) \
150 (SelectionNotAtomByOrder) \
151 (SelectionNotMoleculeOfAtom) \
152 (SelectionNotMoleculeByFormula) \
153 (SelectionNotMoleculeById) \
154 (SelectionNotMoleculeByName) \
155 (SelectionNotMoleculeByOrder) \
156 (SelectionNotShapeByName) \
157 (SelectionPopAtoms) \
158 (SelectionPushAtoms) \
159 (SelectionPopMolecules) \
160 (SelectionPushMolecules) \
161 (SelectionShapeByName) \
162 (ShapeCombineShapes) \
163 (ShapeCreateShape) \
164 (ShapeRemoveShape) \
165 (ShapeRotateShape) \
166 (ShapeStretchShape) \
167 (ShapeTranslateShape) \
168 (TesselationConvexEnvelope) \
169 (TesselationNonConvexEnvelope) \
170 (WorldAddEmptyBoundary) \
171 (WorldBoundInBox) \
172 (WorldCenterInBox) \
173 (WorldCenterOnEdge) \
174 (WorldChangeBox) \
175 (WorldInput) \
176 (WorldOutput) \
177 (WorldOutputAs) \
178 (WorldRepeatBox) \
179 (WorldScaleBox) \
180 (WorldSetBoundaryConditions) \
181 (WorldSetDefaultName) \
182 (WorldSetWorldTime) \
183 (WorldStepWorldTime)
184
185// extend list of actions in case levmar is available
186#ifdef HAVE_LEVMAR
187#define GLOBALLISTOFACTIONS_LEVMAR \
188 BOOST_PP_SEQ_PUSH_BACK( \
189 BOOST_PP_SEQ_PUSH_BACK( \
190 GLOBALLISTOFACTIONS_initial, \
191 PotentialFitPotential \
192 ), \
193 PotentialFitCompoundPotential \
194 )
195#else
196#define GLOBALLISTOFACTIONS_LEVMAR \
197 GLOBALLISTOFACTIONS_initial
198#endif /* HAVE_LEVMAR */
199
200// define final list
201#ifdef HAVE_PYTHON
202#define GLOBALLISTOFACTIONS_PYTHON \
203 BOOST_PP_SEQ_PUSH_BACK( \
204 GLOBALLISTOFACTIONS_LEVMAR, \
205 CommandLoadSession \
206 )
207#else
208#define GLOBALLISTOFACTIONS_PYTHON \
209 GLOBALLISTOFACTIONS_LEVMAR
210#endif
211
212#define GLOBALLISTOFACTIONS GLOBALLISTOFACTIONS_PYTHON
213
214// define python list
215// skips CommandLoadSession as this causes dangerous infinite loops
216#define GLOBALLISTOFPYTHONACTIONS \
217 GLOBALLISTOFACTIONS_LEVMAR
218
219#endif /* GLOBALLISTOFACTIONS_HPP_ */
220
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