source: src/Actions/MapOfActions.cpp@ 8f4df1

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters 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_BoundInBox_CenterInBox_MoleculeActions 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 8f4df1 was eaf4ae, checked in by Frederik Heber <heber@…>, 14 years ago

Added two new actions.

  • Property mode set to 100644
File size: 46.4 KB
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1/*
2 * MapOfActions.cpp
3 *
4 * Created on: 10.05.2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10using namespace std;
11
12#include "Actions/MapOfActions.hpp"
13#include "Descriptors/AtomIdDescriptor.hpp"
14#include "Descriptors/MoleculeIdDescriptor.hpp"
15#include "Helpers/Assert.hpp"
16#include "Patterns/Singleton_impl.hpp"
17
18#include <boost/lexical_cast.hpp>
19#include <boost/optional.hpp>
20#include <boost/program_options.hpp>
21
22#include <iostream>
23
24#include "atom.hpp"
25#include "Box.hpp"
26#include "CommandLineParser.hpp"
27#include "element.hpp"
28#include "Helpers/Log.hpp"
29#include "LinearAlgebra/Matrix.hpp"
30#include "molecule.hpp"
31#include "periodentafel.hpp"
32#include "LinearAlgebra/Vector.hpp"
33#include "Helpers/Verbose.hpp"
34
35#include "Actions/ActionRegistry.hpp"
36#include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
37#include "Actions/AnalysisAction/PairCorrelationAction.hpp"
38#include "Actions/AnalysisAction/PointCorrelationAction.hpp"
39#include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp"
40#include "Actions/AnalysisAction/SurfaceCorrelationAction.hpp"
41#include "Actions/AtomAction/AddAction.hpp"
42#include "Actions/AtomAction/ChangeElementAction.hpp"
43#include "Actions/AtomAction/RemoveAction.hpp"
44#include "Actions/CmdAction/BondLengthTableAction.hpp"
45#include "Actions/CmdAction/ElementDbAction.hpp"
46#include "Actions/CmdAction/FastParsingAction.hpp"
47#include "Actions/CmdAction/HelpAction.hpp"
48#include "Actions/CmdAction/VerboseAction.hpp"
49#include "Actions/CmdAction/VersionAction.hpp"
50#include "Actions/FragmentationAction/DepthFirstSearchAction.hpp"
51#include "Actions/FragmentationAction/SubgraphDissectionAction.hpp"
52#include "Actions/FragmentationAction/FragmentationAction.hpp"
53#include "Actions/MoleculeAction/BondFileAction.hpp"
54#include "Actions/MoleculeAction/ChangeNameAction.hpp"
55#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
56#include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
57#include "Actions/MoleculeAction/RotateAroundOriginByAngleAction.hpp"
58#include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
59#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
60#include "Actions/MoleculeAction/SaveAdjacencyAction.hpp"
61#include "Actions/MoleculeAction/SaveBondsAction.hpp"
62#include "Actions/MoleculeAction/SaveTemperatureAction.hpp"
63#include "Actions/MoleculeAction/SuspendInWaterAction.hpp"
64#include "Actions/MoleculeAction/TranslateAction.hpp"
65#include "Actions/MoleculeAction/VerletIntegrationAction.hpp"
66#include "Actions/ParserAction/LoadXyzAction.hpp"
67#include "Actions/ParserAction/SaveXyzAction.hpp"
68#include "Actions/SelectionAction/AllAtomsAction.hpp"
69#include "Actions/SelectionAction/AllMoleculesAction.hpp"
70#include "Actions/SelectionAction/AtomByIdAction.hpp"
71#include "Actions/SelectionAction/MoleculeByIdAction.hpp"
72#include "Actions/SelectionAction/NotAllAtomsAction.hpp"
73#include "Actions/SelectionAction/NotAllMoleculesAction.hpp"
74#include "Actions/SelectionAction/NotAtomByIdAction.hpp"
75#include "Actions/SelectionAction/NotMoleculeByIdAction.hpp"
76#include "Actions/TesselationAction/ConvexEnvelopeAction.hpp"
77#include "Actions/TesselationAction/NonConvexEnvelopeAction.hpp"
78#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
79#include "Actions/WorldAction/BoundInBoxAction.hpp"
80#include "Actions/WorldAction/CenterInBoxAction.hpp"
81#include "Actions/WorldAction/CenterOnEdgeAction.hpp"
82#include "Actions/WorldAction/ChangeBoxAction.hpp"
83#include "Actions/WorldAction/InputAction.hpp"
84#include "Actions/WorldAction/OutputAction.hpp"
85#include "Actions/WorldAction/RemoveSphereOfAtomsAction.hpp"
86#include "Actions/WorldAction/RepeatBoxAction.hpp"
87#include "Actions/WorldAction/ScaleBoxAction.hpp"
88#include "Actions/WorldAction/SetDefaultNameAction.hpp"
89#include "Actions/WorldAction/SetGaussianBasisAction.hpp"
90#include "Actions/WorldAction/SetOutputFormatsAction.hpp"
91#include "Actions/Values.hpp"
92
93void validate(boost::any& v, const std::vector<std::string>& values, VectorValue *, int)
94{
95 VectorValue VV;
96 std::vector<std::string> components;
97
98 // split comma-separated values
99 if (values.size() != 1) {
100 cerr << "Not one vector but " << components.size() << " given " << endl;
101 throw boost::program_options::validation_error("Unequal to one vector given");
102 }
103 std::string argument(values.at(0));
104 std::string::iterator Aiter = argument.begin();
105 std::string::iterator Biter = argument.begin();
106 for (; Aiter != argument.end(); ++Aiter) {
107 if (*Aiter == ',') {
108 components.push_back(string(Biter,Aiter));
109 do {
110 Aiter++;
111 } while (*Aiter == ' ' || *Aiter == '\t');
112 Biter = Aiter;
113 }
114 }
115 components.push_back(string(Biter,argument.end()));
116
117 if (components.size() != 3) {
118 cerr << "Specified vector does not have three components but " << components.size() << endl;
119 throw boost::program_options::validation_error("Specified vector does not have three components");
120 }
121 VV.x = boost::lexical_cast<double>(components.at(0));
122 VV.y = boost::lexical_cast<double>(components.at(1));
123 VV.z = boost::lexical_cast<double>(components.at(2));
124 v = boost::any(VectorValue(VV));
125}
126
127void validate(boost::any& v, const std::vector<std::string>& values, BoxValue *, int)
128{
129 BoxValue BV;
130 std::vector<std::string> components;
131
132 // split comma-separated values
133 if (values.size() != 1) {
134 cerr << "Not one vector but " << components.size() << " given " << endl;
135 throw boost::program_options::validation_error("Unequal to one vector given");
136 }
137 std::string argument(values.at(0));
138 std::string::iterator Aiter = argument.begin();
139 std::string::iterator Biter = argument.begin();
140 for (; Aiter != argument.end(); ++Aiter) {
141 if (*Aiter == ',') {
142 components.push_back(string(Biter,Aiter));
143 do {
144 Aiter++;
145 } while (*Aiter == ' ' || *Aiter == '\t');
146 Biter = Aiter;
147 }
148 }
149 components.push_back(string(Biter,argument.end()));
150
151 if (components.size() != 6) {
152 cerr << "Specified vector does not have three components but " << components.size() << endl;
153 throw boost::program_options::validation_error("Specified symmetric box matrix does not have six components");
154 }
155 BV.xx = boost::lexical_cast<double>(components.at(0));
156 BV.yx = boost::lexical_cast<double>(components.at(1));
157 BV.yy = boost::lexical_cast<double>(components.at(2));
158 BV.zx = boost::lexical_cast<double>(components.at(3));
159 BV.zy = boost::lexical_cast<double>(components.at(4));
160 BV.zz = boost::lexical_cast<double>(components.at(5));
161 v = boost::any(BoxValue(BV));
162}
163
164/** Constructor of class MapOfActions.
165 *
166 */
167MapOfActions::MapOfActions()
168{
169 // initialise lookup map
170 CmdParserLookup[&generic] = &(CommandLineParser::getInstance().generic);
171 CmdParserLookup[&config] = &(CommandLineParser::getInstance().config);
172 CmdParserLookup[&hidden] = &(CommandLineParser::getInstance().hidden);
173 CmdParserLookup[&visible] = &(CommandLineParser::getInstance().visible);
174
175 // keys for actions
176 DescriptionMap["add-atom"] = "add atom of specified element";
177 DescriptionMap["bond-table"] = "setting name of the bond length table file";
178 DescriptionMap["bond-file"] = "name of the bond file";
179 DescriptionMap["boundary"] = "change box to add an empty boundary around all atoms";
180 DescriptionMap["bound-in-box"] = "bound all atoms in the domain";
181 DescriptionMap["center-edge"] = "center edge of all atoms on (0,0,0)";
182 DescriptionMap["center-in-box"] = "center all atoms in the domain";
183 DescriptionMap["change-box"] = "change the symmetrc matrix of the simulation domain";
184 DescriptionMap["change-element"] = "change the element of an atom";
185 DescriptionMap["change-molname"] = "change the name of a molecule";
186 DescriptionMap["convex-envelope"] = "create the convex envelope for a molecule";
187 DescriptionMap["default-molname"] = "set the default name of new molecules";
188 DescriptionMap["depth-first-search"] = "Depth-First Search analysis of the molecular system";
189 DescriptionMap["element-db"] = "setting the path where the element databases can be found";
190 DescriptionMap["fastparsing"] = "setting whether trajectories shall be parsed completely (n) or just first step (y)";
191 DescriptionMap["fill-molecule"] = "fill empty space of box with a filler molecule";
192 DescriptionMap["fragment-mol"] = "create for a given molecule into fragments up to given order";
193 DescriptionMap["help"] = "Give this help screen";
194 DescriptionMap["input"] = "specify input files";
195 DescriptionMap["linear-interpolate"] = "linear interpolation in discrete steps between start and end position of a molecule";
196 DescriptionMap["molecular-volume"] = "calculate the volume of a given molecule";
197 DescriptionMap["nonconvex-envelope"] = "create the non-convex envelope for a molecule";
198 DescriptionMap["output"] = "write output files";
199 DescriptionMap["set-output"] = "specify output formats";
200 DescriptionMap["pair-correlation"] = "pair correlation analysis between two elements";
201 DescriptionMap["parse-xyz"] = "parse xyz file into World";
202 DescriptionMap["point-correlation"] = "pair correlation analysis between element and point";
203 DescriptionMap["principal-axis-system"] = "calculate the principal axis system of the specified molecule";
204 DescriptionMap["remove-atom"] = "remove a specified atom";
205 DescriptionMap["remove-sphere"] = "remove sphere of atoms of around a specified atom";
206 DescriptionMap["repeat-box"] = "create periodic copies of the simulation box per axis";
207 DescriptionMap["rotate-origin"] = "rotates molecules by a specific angle around origin";
208 DescriptionMap["rotate-self"] = "rotates molecules by a specific angle around own center of gravity";
209 DescriptionMap["rotate-to-pas"] = "calculate the principal axis system of the specified molecule and rotate specified axis to align with main axis";
210 DescriptionMap["save-adjacency"] = "name of the adjacency file to write to";
211 DescriptionMap["save-bonds"] = "name of the bonds file to write to";
212 DescriptionMap["save-temperature"] = "name of the temperature file to write to";
213 DescriptionMap["SaveXyz"] = "save world as xyz file";
214 DescriptionMap["scale-box"] = "scale box and atomic positions inside";
215 DescriptionMap["select-all-atoms"] = "select all atoms";
216 DescriptionMap["select-all-molecules"] = "select all molecules";
217 DescriptionMap["select-atom-by-id"] = "select an atom by index";
218 DescriptionMap["select-molecule-by-id"] = "select a molecule by index";
219 DescriptionMap["set-basis"] = "set the name of the gaussian basis set for MPQC";
220 DescriptionMap["set-output"] = "specify output formats";
221 DescriptionMap["subgraph-dissect"] = "dissect the molecular system into molecules representing disconnected subgraphs";
222 DescriptionMap["surface-correlation"] = "pair correlation analysis between element and surface";
223 DescriptionMap["suspend-in-water"] = "suspend the given molecule in water such that in the domain the mean density is as specified";
224 DescriptionMap["translate-mol"] = "translate molecule by given vector";
225 DescriptionMap["unselect-all-atoms"] = "unselect all atoms";
226 DescriptionMap["unselect-all-molecules"] = "unselect all molecules";
227 DescriptionMap["unselect-atom-by-id"] = "unselect an atom by index";
228 DescriptionMap["unselect-molecule-by-id"] = "unselect a molecule by index";
229 DescriptionMap["verbose"] = "set verbosity level";
230 DescriptionMap["verlet-integrate"] = "perform verlet integration of a given force file";
231 DescriptionMap["version"] = "show version";
232 // keys for values
233 DescriptionMap["bin-output-file"] = "name of the bin output file";
234 DescriptionMap["bin-end"] = "start of the last bin";
235 DescriptionMap["bin-start"] = "start of the first bin";
236 DescriptionMap["bin-width"] = "width of the bins";
237 DescriptionMap["convex-file"] = "filename of the non-convex envelope";
238 DescriptionMap["distance"] = "distance in space";
239 DescriptionMap["distances"] = "list of three of distances in space, one for each axis direction";
240 DescriptionMap["DoRotate"] = "whether to rotate or just report angles";
241 DescriptionMap["element"] = "single element";
242 DescriptionMap["elements"] = "set of elements";
243 DescriptionMap["end-step"] = "last or end step";
244 DescriptionMap["id-mapping"] = "whether the identity shall be used in mapping atoms onto atoms or some closest distance measure shall be used";
245 DescriptionMap["input"] = "name of input file";
246 DescriptionMap["length"] = "length in space";
247 DescriptionMap["lengths"] = "list of three of lengths in space, one for each axis direction";
248 DescriptionMap["MaxDistance"] = "maximum distance in space";
249 DescriptionMap["molecule-by-id"] = "index of a molecule";
250 DescriptionMap["nonconvex-file"] = "filename of the non-convex envelope";
251 DescriptionMap["order"] = "order of a discretization, dissection, ...";
252 DescriptionMap["output-file"] = "name of the output file";
253 DescriptionMap["periodic"] = "system is constraint to periodic boundary conditions (y/n)";
254 DescriptionMap["position"] = "position in R^3 space";
255 DescriptionMap["start-step"] = "first or start step";
256
257 // short forms for the actions
258 ShortFormMap["add-atom"] = "a";
259 ShortFormMap["bond-table"] = "g";
260 ShortFormMap["bond-file"] = "A";
261 ShortFormMap["boundary"] = "c";
262 ShortFormMap["change-box"] = "B";
263 ShortFormMap["center-edge"] = "O";
264 ShortFormMap["center-in-box"] = "b";
265 ShortFormMap["change-element"] = "E";
266// ShortFormMap["convex-envelope"] = "x";
267 ShortFormMap["default-molname"] = "X";
268 ShortFormMap["depth-first-search"] = "D";
269 ShortFormMap["element-db"] = "e";
270 ShortFormMap["fastparsing"] = "n";
271 ShortFormMap["fill-molecule"] = "F";
272 ShortFormMap["fragment-mol"] = "f";
273 ShortFormMap["help"] = "h";
274 ShortFormMap["input"] = "i";
275 ShortFormMap["linear-interpolate"] = "L";
276 ShortFormMap["nonconvex-envelope"] = "N";
277// ShortFormMap["output"] = "o";
278// ShortFormMap["pair-correlation"] = "C";
279 ShortFormMap["parse-xyz"] = "p";
280 ShortFormMap["remove-atom"] = "r";
281 ShortFormMap["remove-sphere"] = "R";
282 ShortFormMap["repeat-box"] = "d";
283 ShortFormMap["rotate-to-pas"] = "m";
284 ShortFormMap["save-adjacency"] = "J";
285 ShortFormMap["save-bonds"] = "j";
286 ShortFormMap["save-temperature"] = "S";
287 ShortFormMap["scale-box"] = "s";
288 ShortFormMap["set-basis"] = "M";
289 ShortFormMap["set-output"] = "o";
290 ShortFormMap["subgraph-dissect"] = "I";
291 ShortFormMap["suspend-in-water"] = "u";
292 ShortFormMap["translate-mol"] = "t";
293 ShortFormMap["verbose"] = "v";
294 ShortFormMap["verlet-integrate"] = "P";
295 ShortFormMap["version"] = "V";
296
297 // value types for the actions
298 TypeMap["add-atom"] = &typeid(element);
299 TypeMap["bond-file"] = &typeid(std::string);
300 TypeMap["bond-table"] = &typeid(std::string);
301 TypeMap["boundary"] = &typeid(VectorValue);
302 TypeMap["center-in-box"] = &typeid(BoxValue);
303 TypeMap["change-box"] = &typeid(BoxValue);
304 TypeMap["change-element"] = &typeid(element);
305 TypeMap["change-molname"] = &typeid(std::string);
306 TypeMap["convex-envelope"] = &typeid(void);
307 TypeMap["default-molname"] = &typeid(std::string);
308 TypeMap["depth-first-search"] = &typeid(double);
309 TypeMap["element-db"] = &typeid(std::string);
310 TypeMap["fastparsing"] = &typeid(bool);
311 TypeMap["fill-molecule"] = &typeid(std::string);
312 TypeMap["fragment-mol"] = &typeid(std::string);
313 TypeMap["input"] = &typeid(std::string);
314 TypeMap["linear-interpolate"] = &typeid(std::string);
315 TypeMap["molecular-volume"] = &typeid(molecule);
316 TypeMap["nonconvex-envelope"] = &typeid(double);
317 TypeMap["output"] = &typeid(void);
318 TypeMap["parse-xyz"] = &typeid(std::string);
319 TypeMap["pair-correlation"] = &typeid(void);
320 TypeMap["point-correlation"] = &typeid(void);
321 TypeMap["principal-axis-system"] = &typeid(void);
322 TypeMap["remove-atom"] = &typeid(void);
323 TypeMap["remove-sphere"] = &typeid(double);
324 TypeMap["repeat-box"] = &typeid(VectorValue);
325 TypeMap["rotate-origin"] = &typeid(double);
326 TypeMap["rotate-self"] = &typeid(double);
327 TypeMap["rotate-to-pas"] = &typeid(VectorValue);
328 TypeMap["save-adjacency"] = &typeid(std::string);
329 TypeMap["save-bonds"] = &typeid(std::string);
330 TypeMap["save-temperature"] = &typeid(std::string);
331 TypeMap["scale-box"] = &typeid(VectorValue);
332 TypeMap["set-basis"] = &typeid(std::string);
333 TypeMap["set-output"] = &typeid(std::vector<std::string>);
334 TypeMap["subgraph-dissect"] = &typeid(void);
335 TypeMap["surface-correlation"] = &typeid(void);
336 TypeMap["suspend-in-water"] = &typeid(double);
337 TypeMap["translate-mol"] = &typeid(VectorValue);
338 TypeMap["verlet-integrate"] = &typeid(std::string);
339 TypeMap["verbose"] = &typeid(int);
340
341 // value types for the values
342 TypeMap["bin-output-file"] = &typeid(std::string);
343 TypeMap["bin-end"] = &typeid(double);
344 TypeMap["bin-start"] = &typeid(double);
345 TypeMap["bin-width"] = &typeid(double);
346 TypeMap["convex-file"] = &typeid(std::string);
347 TypeMap["distance"] = &typeid(double);
348 TypeMap["distances"] = &typeid(VectorValue);
349 TypeMap["DoRotate"] = &typeid(bool);
350 TypeMap["element"] = &typeid(element);
351 TypeMap["elements"] = &typeid(std::vector<element *>);
352 TypeMap["end-step"] = &typeid(int);
353 TypeMap["id-mapping"] = &typeid(bool);
354 TypeMap["length"] = &typeid(double);
355 TypeMap["lengths"] = &typeid(VectorValue);
356 TypeMap["MaxDistance"] = &typeid(double);
357 TypeMap["molecule-by-id"] = &typeid(molecule);
358 TypeMap["nonconvex-file"] = &typeid(std::string);
359 TypeMap["order"] = &typeid(int);
360 TypeMap["output-file"] = &typeid(std::string);
361 TypeMap["periodic"] = &typeid(bool);
362 TypeMap["position"] = &typeid(VectorValue);
363 TypeMap["select-all-atoms"] = &typeid(void);
364 TypeMap["select-all-molecules"] = &typeid(void);
365 TypeMap["select-atom-by-id"] = &typeid(atom);
366 TypeMap["select-molecule-by-id"] = &typeid(molecule);
367 TypeMap["start-step"] = &typeid(int);
368 TypeMap["unselect-all-atoms"] = &typeid(void);
369 TypeMap["unselect-all-molecules"] = &typeid(void);
370 TypeMap["unselect-atom-by-id"] = &typeid(atom);
371 TypeMap["unselect-molecule-by-id"] = &typeid(molecule);
372
373 TypeEnumMap[&typeid(void)] = None;
374 TypeEnumMap[&typeid(bool)] = Boolean;
375 TypeEnumMap[&typeid(int)] = Integer;
376 TypeEnumMap[&typeid(std::vector<int>)] = ListOfIntegers;
377 TypeEnumMap[&typeid(double)] = Double;
378 TypeEnumMap[&typeid(std::vector<double>)] = ListOfDoubles;
379 TypeEnumMap[&typeid(std::string)] = String;
380 TypeEnumMap[&typeid(std::vector<std::string>)] = ListOfStrings;
381 TypeEnumMap[&typeid(VectorValue)] = Vector;
382 TypeEnumMap[&typeid(std::vector<VectorValue>)] = ListOfVectors;
383 TypeEnumMap[&typeid(BoxValue)] = Box;
384 TypeEnumMap[&typeid(molecule)] = Molecule;
385 TypeEnumMap[&typeid(std::vector<molecule *>)] = ListOfMolecules;
386 TypeEnumMap[&typeid(atom)] = Atom;
387 TypeEnumMap[&typeid(std::vector<atom *>)] = ListOfAtoms;
388 TypeEnumMap[&typeid(element)] = Element;
389 TypeEnumMap[&typeid(std::vector<element *>)] = ListOfElements;
390
391 // default values for any action that needs one (always string!)
392 CurrentValue["bin-width"] = "0.5";
393 CurrentValue["fastparsing"] = "0";
394 CurrentValue["periodic"] = "0";
395
396 // put action into each menu category
397 MenuDescription["analysis"] = pair<std::string,std::string>("Analysis (pair correlation, volume)", "Analysis");
398 MenuDescription["atom"] = pair<std::string,std::string>("Edit atoms", "Atoms");
399 MenuDescription["command"] = pair<std::string,std::string>("Configuration", "configuration options");
400 MenuDescription["fragmentation"] = pair<std::string,std::string>("Fragmentation", "Fragmentation");
401 MenuDescription["molecule"] = pair<std::string,std::string>("Parse files into system", "Molecules");
402 MenuDescription["parser"] = pair<std::string,std::string>("Edit molecules (load, parse, save)", "Input/Output");
403 MenuDescription["selection"] = pair<std::string,std::string>("Select atoms/molecules", "Selection");
404 MenuDescription["tesselation"] = pair<std::string,std::string>("Tesselate molecules", "Tesselation");
405 MenuDescription["world"] = pair<std::string,std::string>("Edit world", "Globals");
406
407 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "molecular-volume") );
408 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "pair-correlation") );
409 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "point-correlation") );
410 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "surface-correlation") );
411 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "principal-axis-system") );
412
413 MenuContainsActionMap.insert( pair<std::string, std::string> ("atom", "add-atom") );
414 MenuContainsActionMap.insert( pair<std::string, std::string> ("atom", "change-element") );
415 MenuContainsActionMap.insert( pair<std::string, std::string> ("atom", "remove-atom") );
416
417 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "bond-table") );
418 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "element-db") );
419 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "fastparsing") );
420 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "verbose") );
421 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "version") );
422
423 MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "depth-first-search") );
424 MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "fragment-mol") );
425 MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "subgraph-dissect") );
426
427 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "bond-file") );
428 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "change-molname") );
429 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "fill-molecule") );
430 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "linear-interpolate") );
431 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-origin") );
432 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-self") );
433 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-to-pas") );
434 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "save-adjacency") );
435 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "save-bonds") );
436 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "save-temperature") );
437 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "suspend-in-water") );
438 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "translate-mol") );
439 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "verlet-integrate") );
440
441 MenuContainsActionMap.insert( pair<std::string, std::string> ("parser", "parse-xyz") );
442 MenuContainsActionMap.insert( pair<std::string, std::string> ("parser", "SaveXyz") );
443
444 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atom-by-id") );
445 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-by-id") );
446 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atom-by-id") );
447 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-by-id") );
448
449 MenuContainsActionMap.insert( pair<std::string, std::string> ("tesselation", "convex-envelope") );
450 MenuContainsActionMap.insert( pair<std::string, std::string> ("tesselation", "nonconvex-envelope") );
451
452 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "boundary") );
453 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "bound-in-box") );
454 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "center-in-box") );
455 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "center-edge") );
456 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "change-box") );
457 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "input") );
458 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "output") );
459 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "remove-sphere") );
460 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "repeat-box") );
461 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "scale-box") );
462 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "default-molname") );
463 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "set-basis") );
464 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "set-output") );
465
466 // put actions into command line category
467 generic.insert("add-atom");
468 generic.insert("bond-file");
469 generic.insert("bond-table");
470 generic.insert("boundary");
471// generic.insert("bound-in-box");
472 generic.insert("center-edge");
473 generic.insert("center-in-box");
474 generic.insert("change-box");
475// generic.insert("change-molname");
476 generic.insert("change-element");
477 generic.insert("convex-envelope");
478 generic.insert("default-molname");
479 generic.insert("depth-first-search");
480 generic.insert("element-db");
481 generic.insert("fastparsing");
482 generic.insert("fill-molecule");
483 generic.insert("fragment-mol");
484 generic.insert("help");
485 generic.insert("input");
486 generic.insert("linear-interpolate");
487// generic.insert("molecular-volume");
488 generic.insert("nonconvex-envelope");
489 generic.insert("output");
490 generic.insert("pair-correlation");
491 generic.insert("parse-xyz");
492 generic.insert("point-correlation");
493// generic.insert("principal-axis-system");
494 generic.insert("remove-atom");
495 generic.insert("remove-sphere");
496 generic.insert("repeat-box");
497 generic.insert("rotate-origin");
498 generic.insert("rotate-self");
499 generic.insert("rotate-to-pas");
500 generic.insert("save-adjacency");
501 generic.insert("save-bonds");
502 generic.insert("save-temperature");
503 generic.insert("scale-box");
504 generic.insert("select-all-atoms");
505 generic.insert("select-all-molecules");
506 generic.insert("select-atom-by-id");
507 generic.insert("select-molecule-by-id");
508 generic.insert("set-basis");
509 generic.insert("set-output");
510 generic.insert("subgraph-dissect");
511 generic.insert("surface-correlation");
512 generic.insert("suspend-in-water");
513 generic.insert("translate-mol");
514 generic.insert("unselect-all-atoms");
515 generic.insert("unselect-all-molecules");
516 generic.insert("unselect-atom-by-id");
517 generic.insert("unselect-molecule-by-id");
518 generic.insert("verbose");
519 generic.insert("verlet-integrate");
520 generic.insert("version");
521
522 // positional arguments
523 generic.insert("input");
524
525 // hidden arguments
526 hidden.insert("bin-end");
527 hidden.insert("bin-output-file");
528 hidden.insert("bin-start");
529 hidden.insert("bin-width");
530 hidden.insert("convex-file");
531 hidden.insert("distance");
532 hidden.insert("DoRotate");
533 hidden.insert("distances");
534 hidden.insert("element");
535 hidden.insert("elements");
536 hidden.insert("end-step");
537 hidden.insert("id-mapping");
538 hidden.insert("lengths");
539 hidden.insert("MaxDistance");
540 hidden.insert("molecule-by-id");
541 hidden.insert("nonconvex-file");
542 hidden.insert("order");
543 hidden.insert("output-file");
544 hidden.insert("periodic");
545 hidden.insert("position");
546 hidden.insert("start-step");
547}
548
549/** Destructor of class MapOfActions.
550 *
551 */
552MapOfActions::~MapOfActions()
553{
554 DescriptionMap.clear();
555}
556
557void MapOfActions::queryCurrentValue(const char * name, class atom * &_T)
558{
559 int atomID = -1;
560 if (typeid( atom ) == *TypeMap[name]) {
561 if (CurrentValue.find(name) == CurrentValue.end())
562 throw MissingValueException(__FILE__, __LINE__);
563 atomID = lexical_cast<int>(CurrentValue[name].c_str());
564 CurrentValue.erase(name);
565 } else
566 throw IllegalTypeException(__FILE__,__LINE__);
567 _T = World::getInstance().getAtom(AtomById(atomID));
568}
569
570void MapOfActions::queryCurrentValue(const char * name, class element * &_T) {
571 int Z = -1;
572 if (typeid( element ) == *TypeMap[name]) {
573 if (CurrentValue.find(name) == CurrentValue.end())
574 throw MissingValueException(__FILE__, __LINE__);
575 Z = lexical_cast<int>(CurrentValue[name].c_str());
576 CurrentValue.erase(name);
577 } else
578 throw IllegalTypeException(__FILE__,__LINE__);
579 _T = World::getInstance().getPeriode()->FindElement(Z);
580}
581
582void MapOfActions::queryCurrentValue(const char * name, class molecule * &_T) {
583 int molID = -1;
584 if (typeid( molecule ) == *TypeMap[name]) {
585 if (CurrentValue.find(name) == CurrentValue.end())
586 throw MissingValueException(__FILE__, __LINE__);
587 molID = lexical_cast<int>(CurrentValue[name].c_str());
588 CurrentValue.erase(name);
589 } else
590 throw IllegalTypeException(__FILE__,__LINE__);
591 _T = World::getInstance().getMolecule(MoleculeById(molID));
592}
593
594void MapOfActions::queryCurrentValue(const char * name, class Box &_T) {
595 Matrix M;
596 double tmp;
597 if (typeid( BoxValue ) == *TypeMap[name]) {
598 if (CurrentValue.find(name) == CurrentValue.end())
599 throw MissingValueException(__FILE__, __LINE__);
600 std::istringstream stream(CurrentValue[name]);
601 stream >> tmp;
602 M.set(0,0,tmp);
603 stream >> tmp;
604 M.set(0,1,tmp);
605 M.set(1,0,tmp);
606 stream >> tmp;
607 M.set(0,2,tmp);
608 M.set(2,0,tmp);
609 stream >> tmp;
610 M.set(1,1,tmp);
611 stream >> tmp;
612 M.set(1,2,tmp);
613 M.set(2,1,tmp);
614 stream >> tmp;
615 M.set(2,2,tmp);
616 _T = M;
617 CurrentValue.erase(name);
618 } else
619 throw IllegalTypeException(__FILE__,__LINE__);
620}
621
622void MapOfActions::queryCurrentValue(const char * name, class Vector &_T) {
623 if (typeid( VectorValue ) == *TypeMap[name]) {
624 std::istringstream stream(CurrentValue[name]);
625 CurrentValue.erase(name);
626 stream >> _T[0];
627 stream >> _T[1];
628 stream >> _T[2];
629 } else
630 throw IllegalTypeException(__FILE__,__LINE__);
631}
632
633void MapOfActions::queryCurrentValue(const char * name, std::vector<atom *>&_T)
634{
635 int atomID = -1;
636 atom *Walker = NULL;
637 if (typeid( std::vector<atom *> ) == *TypeMap[name]) {
638 if (CurrentValue.find(name) == CurrentValue.end())
639 throw MissingValueException(__FILE__, __LINE__);
640 std::istringstream stream(CurrentValue[name]);
641 CurrentValue.erase(name);
642 while (!stream.fail()) {
643 stream >> atomID >> ws;
644 Walker = World::getInstance().getAtom(AtomById(atomID));
645 if (Walker != NULL)
646 _T.push_back(Walker);
647 atomID = -1;
648 Walker = NULL;
649 }
650 } else
651 throw IllegalTypeException(__FILE__,__LINE__);
652}
653
654void MapOfActions::queryCurrentValue(const char * name, std::vector<element *>&_T)
655{
656 int Z = -1;
657 element *elemental = NULL;
658 if (typeid( std::vector<element *> ) == *TypeMap[name]) {
659 if (CurrentValue.find(name) == CurrentValue.end())
660 throw MissingValueException(__FILE__, __LINE__);
661 std::istringstream stream(CurrentValue[name]);
662 CurrentValue.erase(name);
663 while (!stream.fail()) {
664 stream >> Z >> ws;
665 elemental = World::getInstance().getPeriode()->FindElement(Z);
666 if (elemental != NULL)
667 _T.push_back(elemental);
668 Z = -1;
669 }
670 } else
671 throw IllegalTypeException(__FILE__,__LINE__);
672}
673
674void MapOfActions::queryCurrentValue(const char * name, std::vector<molecule *>&_T)
675{
676 int molID = -1;
677 molecule *mol = NULL;
678 if (typeid( std::vector<molecule *> ) == *TypeMap[name]) {
679 if (CurrentValue.find(name) == CurrentValue.end())
680 throw MissingValueException(__FILE__, __LINE__);
681 std::istringstream stream(CurrentValue[name]);
682 CurrentValue.erase(name);
683 while (!stream.fail()) {
684 stream >> molID >> ws;
685 mol = World::getInstance().getMolecule(MoleculeById(molID));
686 if (mol != NULL)
687 _T.push_back(mol);
688 molID = -1;
689 mol = NULL;
690 }
691 } else
692 throw IllegalTypeException(__FILE__,__LINE__);
693}
694
695
696void MapOfActions::setCurrentValue(const char * name, class atom * &_T)
697{
698 if (typeid( atom ) == *TypeMap[name]) {
699 std::ostringstream stream;
700 stream << _T->getId();
701 CurrentValue[name] = stream.str();
702 } else
703 throw IllegalTypeException(__FILE__,__LINE__);
704}
705
706void MapOfActions::setCurrentValue(const char * name, class element * &_T)
707{
708 if (typeid( element ) == *TypeMap[name]) {
709 std::ostringstream stream;
710 stream << _T->Z;
711 CurrentValue[name] = stream.str();
712 } else
713 throw IllegalTypeException(__FILE__,__LINE__);
714}
715
716void MapOfActions::setCurrentValue(const char * name, class molecule * &_T)
717{
718 if (typeid( molecule ) == *TypeMap[name]) {
719 std::ostringstream stream;
720 stream << _T->getId();
721 CurrentValue[name] = stream.str();
722 } else
723 throw IllegalTypeException(__FILE__,__LINE__);
724}
725
726void MapOfActions::setCurrentValue(const char * name, class Box &_T)
727{
728 const Matrix &M = _T.getM();
729 if (typeid( BoxValue ) == *TypeMap[name]) {
730 std::ostringstream stream;
731 stream << M.at(0,0) << " ";
732 stream << M.at(0,1) << " ";
733 stream << M.at(0,2) << " ";
734 stream << M.at(1,1) << " ";
735 stream << M.at(1,2) << " ";
736 stream << M.at(2,2) << " ";
737 CurrentValue[name] = stream.str();
738 } else
739 throw IllegalTypeException(__FILE__,__LINE__);
740}
741
742void MapOfActions::setCurrentValue(const char * name, class Vector &_T)
743{
744 if (typeid( VectorValue ) == *TypeMap[name]){
745 std::ostringstream stream;
746 stream << _T[0] << " ";
747 stream << _T[1] << " ";
748 stream << _T[2] << " ";
749 CurrentValue[name] = stream.str();
750 } else
751 throw IllegalTypeException(__FILE__,__LINE__);
752}
753
754void MapOfActions::setCurrentValue(const char * name, std::vector<atom *>&_T)
755{
756 if (typeid( std::vector<atom *> ) == *TypeMap[name]) {
757 std::ostringstream stream;
758 for (std::vector<atom *>::iterator iter = _T.begin(); iter != _T.end(); ++iter) {
759 stream << (*iter)->getId() << " ";
760 }
761 CurrentValue[name] = stream.str();
762 } else
763 throw IllegalTypeException(__FILE__,__LINE__);
764}
765
766void MapOfActions::setCurrentValue(const char * name, std::vector<element *>&_T)
767{
768 if (typeid( std::vector<element *> ) == *TypeMap[name]) {
769 std::ostringstream stream;
770 for (std::vector<element *>::iterator iter = _T.begin(); iter != _T.end(); ++iter) {
771 stream << (*iter)->Z << " ";
772 }
773 CurrentValue[name] = stream.str();
774 } else
775 throw IllegalTypeException(__FILE__,__LINE__);
776}
777
778void MapOfActions::setCurrentValue(const char * name, std::vector<molecule *>&_T)
779{
780 if (typeid( std::vector<molecule *> ) == *TypeMap[name]) {
781 std::ostringstream stream;
782 for (std::vector<molecule *>::iterator iter = _T.begin(); iter != _T.end(); ++iter) {
783 stream << (*iter)->getId() << " ";
784 }
785 CurrentValue[name] = stream.str();
786 } else
787 throw IllegalTypeException(__FILE__,__LINE__);
788}
789
790
791
792void MapOfActions::populateActions()
793{
794 new AnalysisMolecularVolumeAction();
795 new AnalysisPairCorrelationAction();
796 new AnalysisPointCorrelationAction();
797 new AnalysisPrincipalAxisSystemAction();
798 new AnalysisSurfaceCorrelationAction();
799
800 new AtomAddAction();
801 new AtomChangeElementAction();
802 new AtomRemoveAction();
803
804 new CommandLineBondLengthTableAction();
805 new CommandLineElementDbAction();
806 new CommandLineFastParsingAction();
807 new CommandLineHelpAction();
808 new CommandLineVerboseAction();
809 new CommandLineVersionAction();
810
811 new FragmentationDepthFirstSearchAction();
812 new FragmentationFragmentationAction();
813 new FragmentationSubgraphDissectionAction();
814
815 new MoleculeBondFileAction();
816 new MoleculeChangeNameAction();
817 new MoleculeFillWithMoleculeAction();
818 new MoleculeLinearInterpolationofTrajectoriesAction();
819 new MoleculeRotateAroundOriginByAngleAction();
820 new MoleculeRotateAroundSelfByAngleAction();
821 new MoleculeRotateToPrincipalAxisSystemAction();
822 new MoleculeSaveAdjacencyAction();
823 new MoleculeSaveBondsAction();
824 new MoleculeSaveTemperatureAction();
825 new MoleculeSuspendInWaterAction();
826 new MoleculeTranslateAction();
827 new MoleculeVerletIntegrationAction();
828
829 new ParserLoadXyzAction();
830 new ParserSaveXyzAction();
831
832 new SelectionAllAtomsAction();
833 new SelectionAllMoleculesAction();
834 new SelectionAtomByIdAction();
835 new SelectionMoleculeByIdAction();
836 new SelectionNotAllAtomsAction();
837 new SelectionNotAllMoleculesAction();
838 new SelectionNotAtomByIdAction();
839 new SelectionNotMoleculeByIdAction();
840
841 new TesselationConvexEnvelopeAction();
842 new TesselationNonConvexEnvelopeAction();
843
844 new WorldAddEmptyBoundaryAction();
845 new WorldBoundInBoxAction();
846 new WorldCenterInBoxAction();
847 new WorldCenterOnEdgeAction();
848 new WorldChangeBoxAction();
849 new WorldInputAction();
850 new WorldOutputAction();
851 new WorldRemoveSphereOfAtomsAction();
852 new WorldRepeatBoxAction();
853 new WorldScaleBoxAction();
854 new WorldSetDefaultNameAction();
855 new WorldSetGaussianBasisAction();
856 new WorldSetOutputFormatsAction();
857}
858
859/** Adds all options to the CommandLineParser.
860 *
861 */
862void MapOfActions::AddOptionsToParser()
863{
864 // add other options
865 for (map< set<string>*, po::options_description* >::iterator ListRunner = CmdParserLookup.begin(); ListRunner != CmdParserLookup.end(); ++ListRunner) {
866 for (set<string>::iterator OptionRunner = ListRunner->first->begin(); OptionRunner != ListRunner->first->end(); ++OptionRunner) {
867 if (hasValue(*OptionRunner)) {
868 DoLog(1) && (Log() << Verbose(1) << "Adding option " << *OptionRunner << " with type " << TypeMap[*OptionRunner]->name() << " to CommandLineParser." << endl);
869 switch(TypeEnumMap[TypeMap[*OptionRunner]]) {
870 default:
871 case None:
872 ListRunner->second->add_options()
873 (getKeyAndShortForm(*OptionRunner).c_str(), getDescription(*OptionRunner).c_str())
874 ;
875 break;
876 case Boolean:
877 ListRunner->second->add_options()
878 (getKeyAndShortForm(*OptionRunner).c_str(),
879 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
880 po::value< bool >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
881 po::value< bool >(),
882 getDescription(*OptionRunner).c_str())
883 ;
884 break;
885 case Box:
886 ListRunner->second->add_options()
887 (getKeyAndShortForm(*OptionRunner).c_str(),
888 po::value<BoxValue>(),
889 getDescription(*OptionRunner).c_str())
890 ;
891 break;
892 case Integer:
893 ListRunner->second->add_options()
894 (getKeyAndShortForm(*OptionRunner).c_str(),
895 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
896 po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
897 po::value< int >(),
898 getDescription(*OptionRunner).c_str())
899 ;
900 break;
901 case ListOfIntegers:
902 ListRunner->second->add_options()
903 (getKeyAndShortForm(*OptionRunner).c_str(),
904 po::value< vector<int> >()->multitoken(),
905 getDescription(*OptionRunner).c_str())
906 ;
907 break;
908 case Double:
909 ListRunner->second->add_options()
910 (getKeyAndShortForm(*OptionRunner).c_str(),
911 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
912 po::value< double >()->default_value(lexical_cast<double>(CurrentValue[*OptionRunner].c_str())) :
913 po::value< double >(),
914 getDescription(*OptionRunner).c_str())
915 ;
916 break;
917 case ListOfDoubles:
918 ListRunner->second->add_options()
919 (getKeyAndShortForm(*OptionRunner).c_str(),
920 po::value< vector<double> >()->multitoken(),
921 getDescription(*OptionRunner).c_str())
922 ;
923 break;
924 case String:
925 ListRunner->second->add_options()
926 (getKeyAndShortForm(*OptionRunner).c_str(),
927 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
928 po::value< std::string >()->default_value(CurrentValue[*OptionRunner]) :
929 po::value< std::string >(),
930 getDescription(*OptionRunner).c_str())
931 ;
932 break;
933 case ListOfStrings:
934 ListRunner->second->add_options()
935 (getKeyAndShortForm(*OptionRunner).c_str(),
936 po::value< vector<std::string> >()->multitoken(),
937 getDescription(*OptionRunner).c_str())
938 ;
939 break;
940 case Vector:
941 ListRunner->second->add_options()
942 (getKeyAndShortForm(*OptionRunner).c_str(),
943 po::value<VectorValue>(),
944 getDescription(*OptionRunner).c_str())
945 ;
946 break;
947 case ListOfVectors:
948 ListRunner->second->add_options()
949 (getKeyAndShortForm(*OptionRunner).c_str(),
950 po::value< vector<VectorValue> >()->multitoken(),
951 getDescription(*OptionRunner).c_str())
952 ;
953 break;
954 case Molecule:
955 ListRunner->second->add_options()
956 (getKeyAndShortForm(*OptionRunner).c_str(),
957 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
958 po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
959 po::value< int >(),
960 getDescription(*OptionRunner).c_str())
961 ;
962 break;
963 case ListOfMolecules:
964 ListRunner->second->add_options()
965 (getKeyAndShortForm(*OptionRunner).c_str(),
966 po::value< vector<int> >()->multitoken(),
967 getDescription(*OptionRunner).c_str())
968 ;
969 break;
970 case Atom:
971 ListRunner->second->add_options()
972 (getKeyAndShortForm(*OptionRunner).c_str(),
973 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
974 po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
975 po::value< int >(),
976 getDescription(*OptionRunner).c_str())
977 ;
978 break;
979 case ListOfAtoms:
980 ListRunner->second->add_options()
981 (getKeyAndShortForm(*OptionRunner).c_str(),
982 po::value< vector<int> >()->multitoken(),
983 getDescription(*OptionRunner).c_str())
984 ;
985 break;
986 case Element:
987 ListRunner->second->add_options()
988 (getKeyAndShortForm(*OptionRunner).c_str(),
989 po::value< int >(),
990 getDescription(*OptionRunner).c_str())
991 ;
992 break;
993 case ListOfElements:
994 ListRunner->second->add_options()
995 (getKeyAndShortForm(*OptionRunner).c_str(),
996 po::value< vector<int> >()->multitoken(),
997 getDescription(*OptionRunner).c_str())
998 ;
999 break;
1000 }
1001 } else {
1002 DoLog(3) && (Log() << Verbose(3) << "Adding option " << *OptionRunner << " to CommandLineParser." << endl);
1003 ListRunner->second->add_options()
1004 (getKeyAndShortForm(*OptionRunner).c_str(), getDescription(*OptionRunner).c_str())
1005 ;
1006 }
1007 }
1008 }
1009}
1010
1011/** Getter for MapOfActions:DescriptionMap.
1012 * Note that we assert when action does not exist in CommandLineParser::DescriptionMap.
1013 * \param actionname name of the action to lookup
1014 * \return Description of the action
1015 */
1016std::string MapOfActions::getDescription(string actionname)
1017{
1018 ASSERT(DescriptionMap.find(actionname) != DescriptionMap.end(), "Unknown action name passed to MapOfActions::getDescription");
1019 return DescriptionMap[actionname];
1020}
1021
1022/** Specific Getter for a MapOfActions:ShortFormMap.
1023 * If action has a short for, then combination is as "actionname,ShortForm" (this is
1024 * the desired format for boost::program_options). If no short form exists in the map,
1025 * just actionname will be returned
1026 * Note that we assert when action does not exist in CommandLineParser::DescriptionMap.
1027 * \param actionname name of the action to lookup
1028 * \return actionname,ShortForm or Description of the action
1029 */
1030std::string MapOfActions::getKeyAndShortForm(string actionname)
1031{
1032 stringstream output;
1033 ASSERT(DescriptionMap.find(actionname) != DescriptionMap.end(), "Unknown action name passed to MapOfActions::getDescriptionAndShortForm");
1034 output << actionname;
1035 if (ShortFormMap.find(actionname) != DescriptionMap.end())
1036 output << "," << ShortFormMap[actionname];
1037 return output.str();
1038}
1039
1040/** Getter for MapOfActions:ShortFormMap.
1041 * Note that we assert when action does not exist CommandLineParser::ShortFormMap.
1042 * \param actionname name of the action to lookup
1043 * \return ShortForm of the action
1044 */
1045std::string MapOfActions::getShortForm(string actionname)
1046{
1047 ASSERT(ShortFormMap.find(actionname) != ShortFormMap.end(), "Unknown action name passed to MapOfActions::getShortForm");
1048 return ShortFormMap[actionname];
1049}
1050
1051/** Returns whether the given action needs a value or not.
1052 * \param actionname name of the action to look up
1053 * \return true - value is needed, false - no value is stored in MapOfActions::TypeMap
1054 */
1055bool MapOfActions::hasValue(string actionname)
1056{
1057 return (TypeMap.find(actionname) != TypeMap.end());
1058}
1059
1060/** Getter for MapOfActions::TypeMap.
1061 * \param actionname name of the action to look up
1062 * \return type of the action
1063 */
1064std::string MapOfActions::getValueType(string actionname)
1065{
1066 return TypeMap[actionname]->name();
1067}
1068
1069/** Searches whether action is registered with CommandLineParser.
1070 * Note that this method is only meant transitionally for ParseCommandLineOptions' removal.
1071 * I.e. All actions that are already handled by the new CommandLineUIFactory can be checked
1072 * by this function.
1073 * \param shortform command short form to look for
1074 * \return true - action has been registered, false - action has not been registered.
1075 */
1076bool MapOfActions::isShortFormPresent(string shortform)
1077{
1078 bool result = false;
1079 string actionname;
1080 for (map<std::string, std::string>::iterator ShortFormRunner = ShortFormMap.begin(); ShortFormRunner != ShortFormMap.end(); ++ShortFormRunner)
1081 if (ShortFormRunner->second == shortform) {
1082 actionname = ShortFormRunner->first;
1083 break;
1084 }
1085 result = result || (generic.find(actionname) != generic.end());
1086 result = result || (config.find(actionname) != config.end());
1087 result = result || (hidden.find(actionname) != hidden.end());
1088 result = result || (visible.find(actionname) != visible.end());
1089 result = result || (inputfile.find(actionname) != inputfile.end());
1090 return result;
1091}
1092
1093/** Returns the inverse to MapOfActions::ShortFormMap, i.e. lookup actionname for its short form.
1094 * \return map from short form of action to name of action
1095 */
1096map <std::string, std::string> MapOfActions::getShortFormToActionMap()
1097{
1098 map <std::string, std::string> result;
1099
1100 for (map<std::string, std::string>::iterator iter = ShortFormMap.begin(); iter != ShortFormMap.end(); ++iter)
1101 result[iter->second] = iter->first;
1102
1103 return result;
1104}
1105
1106
1107CONSTRUCT_SINGLETON(MapOfActions)
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