source: src/Actions/GlobalListOfActions.hpp@ a443e1

ForceAnnealing_goodresults ForceAnnealing_tocheck
Last change on this file since a443e1 was 5f869d7, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added four GeometryActions to convert atom positions into vectors.

  • added reverse switch to distance and plane to vector Actions.
  • InputToVector has coordinates to differentiate from position option. This eases use with CommandLineParser where option names need to be unique.
  • Property mode set to 100644
File size: 5.5 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) \
[2d1280]43 (BondSetDegree) \
[f3db60]44 (CommandDryRun) \
[442495]45 (CommandElementDb) \
46 (CommandBondLengthTable) \
47 (CommandFastParsing) \
48 (CommandHelp) \
49 (CommandHelpRedistribute) \
[f3db60]50 (CommandNoDryRun) \
[442495]51 (CommandSetRandomNumbersEngine) \
52 (CommandSetRandomNumbersDistribution) \
53 (CommandStoreSession) \
54 (CommandVerbose) \
55 (CommandVersion) \
56 (CommandWarranty) \
57 (FillRegularGrid) \
58 (FillSurface) \
[aa55d0]59 (FillSuspendInMolecule) \
[6801f4]60 (FillVolume) \
[442495]61 (FragmentationAnalyseFragmentationResults) \
62 (FragmentationClearFragmentationResults) \
63 (FragmentationFragmentation) \
64 (FragmentationFragmentationAutomation) \
65 (FragmentationMolecularDynamics) \
66 (FragmentationParseFragmentJobs) \
[73a5f7]67 (FragmentationParseFragmentResults) \
68 (FragmentationSaveFragmentResults) \
[442495]69 (FragmentationStoreSaturatedFragment) \
[e5f61ba]70 (FragmentationStructuralOptimization) \
[5f869d7]71 (GeometryDistanceToVector) \
72 (GeometryInputToVector) \
73 (GeometryPlaneToVector) \
74 (GeometryPositionToVector) \
[22b786]75 (GraphUpdateMolecules) \
[343c5a]76 (GraphCorrectBondDegree) \
[004d5c]77 (GraphCreateAdjacency) \
78 (GraphDepthFirstSearch) \
[560cbf]79 (GraphDestroyAdjacency) \
[22b786]80 (GraphSubgraphDissection) \
[442495]81 (MoleculeBondFile) \
82 (MoleculeChangeName) \
83 (MoleculeChangeBondAngle) \
[004d5c]84 (MoleculeCopy) \
[1a48d2]85 (MoleculeForceAnnealing) \
[442495]86 (MoleculeLinearInterpolationofTrajectories) \
87 (MoleculeLoad) \
[867473]88 (MoleculeRemove) \
[004d5c]89 (MoleculeRotateAroundSelfByAngle) \
[442495]90 (MoleculeRotateToPrincipalAxisSystem) \
91 (MoleculeSaveAdjacency) \
[004d5c]92 (MoleculeSaveBonds) \
[442495]93 (MoleculeSaveSelectedMolecules) \
94 (MoleculeSaveTemperature) \
[3a51bd]95 (MoleculeStretchBond) \
[066442]96 (MoleculeTranslate) \
[442495]97 (MoleculeVerletIntegration) \
[50d49d]98 (PotentialFitPartialCharges) \
[78202b]99 (PotentialParseAtomFragments) \
[442495]100 (PotentialParseHomologies) \
[2082637]101 (PotentialParseParticleParameters) \
[f1eabd]102 (PotentialParsePotentials) \
[78202b]103 (PotentialSaveAtomFragments) \
[442495]104 (PotentialSaveHomologies) \
[2082637]105 (PotentialSaveParticleParameters) \
[0ea063]106 (PotentialSavePotentials) \
[004d5c]107 (ParserSaveSelectedAtomsAsExtTypes) \
108 (ParserSetParserParameters) \
109 (ParserSetOutputFormats) \
[442495]110 (ParserSetTremoloAtomdata) \
[004d5c]111 (Undo) \
[442495]112 (SelectionAllAtoms) \
113 (SelectionAllAtomsInsideVolume) \
114 (SelectionAllAtomsOfMolecule) \
[004d5c]115 (SelectionAllMolecules) \
[442495]116 (SelectionAllShapes) \
117 (SelectionAtomByElement) \
118 (SelectionAtomById) \
119 (SelectionAtomByOrder) \
120 (SelectionClearAllAtoms) \
[004d5c]121 (SelectionClearAllMolecules) \
[442495]122 (SelectionInvertAtoms) \
[ebc499]123 (SelectionInvertMolecules) \
[442495]124 (SelectionMoleculeOfAtom) \
[004d5c]125 (SelectionMoleculeByFormula) \
[442495]126 (SelectionMoleculeById) \
127 (SelectionMoleculeByName) \
128 (SelectionMoleculeByOrder) \
[004d5c]129 (SelectionNotAllAtoms) \
[eff536]130 (SelectionNotAllAtomsInsideVolume) \
[004d5c]131 (SelectionNotAllAtomsOfMolecule) \
[442495]132 (SelectionNotAllMolecules) \
[a27dcb]133 (SelectionNotAllShapes) \
[442495]134 (SelectionNotAtomById) \
135 (SelectionNotAtomByElement) \
136 (SelectionNotAtomByOrder) \
137 (SelectionNotMoleculeOfAtom) \
138 (SelectionNotMoleculeByFormula) \
139 (SelectionNotMoleculeById) \
140 (SelectionNotMoleculeByName) \
141 (SelectionNotMoleculeByOrder) \
[2c004d]142 (SelectionNotShapeByName) \
[3213f2]143 (SelectionPopAtoms) \
144 (SelectionPushAtoms) \
[a84e8d]145 (SelectionPopMolecules) \
146 (SelectionPushMolecules) \
[442495]147 (SelectionShapeByName) \
[d475a6]148 (ShapeCombineShapes) \
[f20da5]149 (ShapeCreateShape) \
[0b5057]150 (ShapeRemoveShape) \
[a2bbb1]151 (ShapeRotateShape) \
[29ea65]152 (ShapeStretchShape) \
[442495]153 (ShapeTranslateShape) \
154 (TesselationConvexEnvelope) \
155 (TesselationNonConvexEnvelope) \
156 (WorldAddEmptyBoundary) \
157 (WorldBoundInBox) \
158 (WorldCenterInBox) \
159 (WorldCenterOnEdge) \
160 (WorldChangeBox) \
161 (WorldInput) \
162 (WorldOutput) \
163 (WorldOutputAs) \
164 (WorldRepeatBox) \
165 (WorldScaleBox) \
166 (WorldSetBoundaryConditions) \
167 (WorldSetDefaultName) \
[72e40d0]168 (WorldSetWorldTime) \
169 (WorldStepWorldTime)
[004d5c]170
[786d28]171// extend list of actions in case levmar is available
[48d20d]172#ifdef HAVE_LEVMAR
173#define GLOBALLISTOFACTIONS_LEVMAR \
174 BOOST_PP_SEQ_PUSH_BACK( \
[98d166]175 BOOST_PP_SEQ_PUSH_BACK( \
176 GLOBALLISTOFACTIONS_initial, \
177 PotentialFitPotential \
178 ), \
179 PotentialFitCompoundPotential \
[48d20d]180 )
181#else
182#define GLOBALLISTOFACTIONS_LEVMAR \
[786d28]183 GLOBALLISTOFACTIONS_initial
[48d20d]184#endif /* HAVE_LEVMAR */
185
186// define final list
[0d4168]187#ifdef HAVE_PYTHON
188#define GLOBALLISTOFACTIONS_PYTHON \
189 BOOST_PP_SEQ_PUSH_BACK( \
190 GLOBALLISTOFACTIONS_LEVMAR, \
191 CommandLoadSession \
192 )
193#else
194#define GLOBALLISTOFACTIONS_PYTHON \
195 GLOBALLISTOFACTIONS_LEVMAR
196#endif
197
198#define GLOBALLISTOFACTIONS GLOBALLISTOFACTIONS_PYTHON
199
200// define python list
201// skips CommandLoadSession as this causes dangerous infinite loops
202#define GLOBALLISTOFPYTHONACTIONS \
203 GLOBALLISTOFACTIONS_LEVMAR
[48d20d]204
[83e90c]205#endif /* GLOBALLISTOFACTIONS_HPP_ */
206
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