source: src/Actions/MapOfActions.cpp@ 7d8342

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 7d8342 was c449d9, checked in by Frederik Heber <heber@…>, 14 years ago

Added new Action ConstructBondGraphAction.

  • Property mode set to 100644
File size: 54.1 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
[97ebf8]8/*
9 * MapOfActions.cpp
10 *
11 * Created on: 10.05.2010
12 * Author: heber
13 */
14
[bf3817]15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[112b09]20#include "Helpers/MemDebug.hpp"
21
[97ebf8]22using namespace std;
23
24#include "Actions/MapOfActions.hpp"
[d02e07]25#include "Descriptors/AtomIdDescriptor.hpp"
26#include "Descriptors/MoleculeIdDescriptor.hpp"
[97ebf8]27#include "Helpers/Assert.hpp"
[4e145c]28#include "Patterns/Singleton_impl.hpp"
[97ebf8]29
[0286bc]30#include <boost/lexical_cast.hpp>
31#include <boost/optional.hpp>
32#include <boost/program_options.hpp>
33
[986ed3]34#include <iostream>
35
[ab9a27]36#include "atom.hpp"
[d02e07]37#include "Box.hpp"
[97ebf8]38#include "CommandLineParser.hpp"
[ab9a27]39#include "element.hpp"
[952f38]40#include "Helpers/Log.hpp"
[57f243]41#include "LinearAlgebra/Matrix.hpp"
[ab9a27]42#include "molecule.hpp"
[d02e07]43#include "periodentafel.hpp"
[72f611]44#include "LinearAlgebra/BoxVector.hpp"
[57f243]45#include "LinearAlgebra/Vector.hpp"
[952f38]46#include "Helpers/Verbose.hpp"
[97ebf8]47
[326bbe]48#include "Actions/ActionRegistry.hpp"
49#include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
50#include "Actions/AnalysisAction/PairCorrelationAction.hpp"
[d02e07]51#include "Actions/AnalysisAction/PointCorrelationAction.hpp"
[326bbe]52#include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp"
[d02e07]53#include "Actions/AnalysisAction/SurfaceCorrelationAction.hpp"
[326bbe]54#include "Actions/AtomAction/AddAction.hpp"
55#include "Actions/AtomAction/ChangeElementAction.hpp"
56#include "Actions/AtomAction/RemoveAction.hpp"
[22c44bf]57#include "Actions/AtomAction/RotateAroundOriginByAngleAction.hpp"
[34c338]58#include "Actions/AtomAction/TranslateAction.hpp"
[53d01c]59#include "Actions/CommandAction/BondLengthTableAction.hpp"
60#include "Actions/CommandAction/ElementDbAction.hpp"
61#include "Actions/CommandAction/FastParsingAction.hpp"
62#include "Actions/CommandAction/HelpAction.hpp"
63#include "Actions/CommandAction/VerboseAction.hpp"
64#include "Actions/CommandAction/VersionAction.hpp"
[326bbe]65#include "Actions/FragmentationAction/DepthFirstSearchAction.hpp"
66#include "Actions/FragmentationAction/SubgraphDissectionAction.hpp"
67#include "Actions/FragmentationAction/FragmentationAction.hpp"
68#include "Actions/MoleculeAction/BondFileAction.hpp"
69#include "Actions/MoleculeAction/ChangeNameAction.hpp"
70#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
71#include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
[eaf4ae]72#include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
[b2531f]73#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
[326bbe]74#include "Actions/MoleculeAction/SaveAdjacencyAction.hpp"
75#include "Actions/MoleculeAction/SaveBondsAction.hpp"
76#include "Actions/MoleculeAction/SaveTemperatureAction.hpp"
[b2531f]77#include "Actions/MoleculeAction/SuspendInWaterAction.hpp"
[326bbe]78#include "Actions/MoleculeAction/VerletIntegrationAction.hpp"
79#include "Actions/ParserAction/LoadXyzAction.hpp"
80#include "Actions/ParserAction/SaveXyzAction.hpp"
[e472eab]81#include "Actions/SelectionAction/AllAtomsAction.hpp"
[1cc87e]82#include "Actions/SelectionAction/AllAtomsInsideCuboidAction.hpp"
83#include "Actions/SelectionAction/AllAtomsInsideSphereAction.hpp"
[770287]84#include "Actions/SelectionAction/AllAtomsOfMoleculeAction.hpp"
[e472eab]85#include "Actions/SelectionAction/AllMoleculesAction.hpp"
[51769f]86#include "Actions/SelectionAction/AtomByElementAction.hpp"
[533838]87#include "Actions/SelectionAction/AtomByIdAction.hpp"
[e212ff]88#include "Actions/SelectionAction/ClearAllAtomsAction.hpp"
[2218d94]89#include "Actions/SelectionAction/ClearAllMoleculesAction.hpp"
[51769f]90#include "Actions/SelectionAction/MoleculeByFormulaAction.hpp"
[533838]91#include "Actions/SelectionAction/MoleculeByIdAction.hpp"
[481e92]92#include "Actions/SelectionAction/MoleculeOfAtomAction.hpp"
[e472eab]93#include "Actions/SelectionAction/NotAllAtomsAction.hpp"
[1cc87e]94#include "Actions/SelectionAction/NotAllAtomsInsideCuboidAction.hpp"
95#include "Actions/SelectionAction/NotAllAtomsInsideSphereAction.hpp"
[381c5f]96#include "Actions/SelectionAction/NotAllAtomsOfMoleculeAction.hpp"
[e472eab]97#include "Actions/SelectionAction/NotAllMoleculesAction.hpp"
[51769f]98#include "Actions/SelectionAction/NotAtomByElementAction.hpp"
[533838]99#include "Actions/SelectionAction/NotAtomByIdAction.hpp"
[51769f]100#include "Actions/SelectionAction/NotMoleculeByFormulaAction.hpp"
[533838]101#include "Actions/SelectionAction/NotMoleculeByIdAction.hpp"
[75a80f]102#include "Actions/SelectionAction/NotMoleculeOfAtomAction.hpp"
[326bbe]103#include "Actions/TesselationAction/ConvexEnvelopeAction.hpp"
104#include "Actions/TesselationAction/NonConvexEnvelopeAction.hpp"
105#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
106#include "Actions/WorldAction/BoundInBoxAction.hpp"
107#include "Actions/WorldAction/CenterInBoxAction.hpp"
108#include "Actions/WorldAction/CenterOnEdgeAction.hpp"
109#include "Actions/WorldAction/ChangeBoxAction.hpp"
110#include "Actions/WorldAction/InputAction.hpp"
111#include "Actions/WorldAction/OutputAction.hpp"
112#include "Actions/WorldAction/RepeatBoxAction.hpp"
113#include "Actions/WorldAction/ScaleBoxAction.hpp"
114#include "Actions/WorldAction/SetDefaultNameAction.hpp"
115#include "Actions/WorldAction/SetGaussianBasisAction.hpp"
[b9c847]116#include "Actions/WorldAction/SetOutputFormatsAction.hpp"
[0286bc]117#include "Actions/Values.hpp"
118
119void validate(boost::any& v, const std::vector<std::string>& values, VectorValue *, int)
120{
121 VectorValue VV;
[b540f3]122 std::vector<std::string> components;
123
124 // split comma-separated values
125 if (values.size() != 1) {
126 cerr << "Not one vector but " << components.size() << " given " << endl;
127 throw boost::program_options::validation_error("Unequal to one vector given");
128 }
129 std::string argument(values.at(0));
130 std::string::iterator Aiter = argument.begin();
131 std::string::iterator Biter = argument.begin();
132 for (; Aiter != argument.end(); ++Aiter) {
133 if (*Aiter == ',') {
134 components.push_back(string(Biter,Aiter));
135 do {
136 Aiter++;
137 } while (*Aiter == ' ' || *Aiter == '\t');
138 Biter = Aiter;
139 }
140 }
141 components.push_back(string(Biter,argument.end()));
142
143 if (components.size() != 3) {
144 cerr << "Specified vector does not have three components but " << components.size() << endl;
[0286bc]145 throw boost::program_options::validation_error("Specified vector does not have three components");
146 }
[b540f3]147 VV.x = boost::lexical_cast<double>(components.at(0));
148 VV.y = boost::lexical_cast<double>(components.at(1));
149 VV.z = boost::lexical_cast<double>(components.at(2));
[0286bc]150 v = boost::any(VectorValue(VV));
151}
152
153void validate(boost::any& v, const std::vector<std::string>& values, BoxValue *, int)
154{
155 BoxValue BV;
[b540f3]156 std::vector<std::string> components;
157
158 // split comma-separated values
159 if (values.size() != 1) {
160 cerr << "Not one vector but " << components.size() << " given " << endl;
161 throw boost::program_options::validation_error("Unequal to one vector given");
162 }
163 std::string argument(values.at(0));
164 std::string::iterator Aiter = argument.begin();
165 std::string::iterator Biter = argument.begin();
166 for (; Aiter != argument.end(); ++Aiter) {
167 if (*Aiter == ',') {
168 components.push_back(string(Biter,Aiter));
169 do {
170 Aiter++;
171 } while (*Aiter == ' ' || *Aiter == '\t');
172 Biter = Aiter;
173 }
174 }
175 components.push_back(string(Biter,argument.end()));
176
177 if (components.size() != 6) {
178 cerr << "Specified vector does not have three components but " << components.size() << endl;
[0286bc]179 throw boost::program_options::validation_error("Specified symmetric box matrix does not have six components");
180 }
[b540f3]181 BV.xx = boost::lexical_cast<double>(components.at(0));
[8467df]182 BV.yx = boost::lexical_cast<double>(components.at(1));
183 BV.yy = boost::lexical_cast<double>(components.at(2));
184 BV.zx = boost::lexical_cast<double>(components.at(3));
185 BV.zy = boost::lexical_cast<double>(components.at(4));
[b540f3]186 BV.zz = boost::lexical_cast<double>(components.at(5));
[0286bc]187 v = boost::any(BoxValue(BV));
188}
189
[97ebf8]190/** Constructor of class MapOfActions.
191 *
192 */
193MapOfActions::MapOfActions()
194{
195 // initialise lookup map
196 CmdParserLookup[&generic] = &(CommandLineParser::getInstance().generic);
197 CmdParserLookup[&config] = &(CommandLineParser::getInstance().config);
198 CmdParserLookup[&hidden] = &(CommandLineParser::getInstance().hidden);
199 CmdParserLookup[&visible] = &(CommandLineParser::getInstance().visible);
200
201 // keys for actions
202 DescriptionMap["add-atom"] = "add atom of specified element";
203 DescriptionMap["bond-table"] = "setting name of the bond length table file";
204 DescriptionMap["bond-file"] = "name of the bond file";
205 DescriptionMap["boundary"] = "change box to add an empty boundary around all atoms";
206 DescriptionMap["bound-in-box"] = "bound all atoms in the domain";
207 DescriptionMap["center-edge"] = "center edge of all atoms on (0,0,0)";
208 DescriptionMap["center-in-box"] = "center all atoms in the domain";
209 DescriptionMap["change-box"] = "change the symmetrc matrix of the simulation domain";
210 DescriptionMap["change-element"] = "change the element of an atom";
211 DescriptionMap["change-molname"] = "change the name of a molecule";
[e212ff]212 DescriptionMap["clear-atom-selection"] = "clear the atom selection";
[2218d94]213 DescriptionMap["clear-molecule-selection"] = "clear the molecule selection";
[c449d9]214 DescriptionMap["construct-bondgraph"] = "construct the bond graph of the selected atoms";
[97ebf8]215 DescriptionMap["convex-envelope"] = "create the convex envelope for a molecule";
216 DescriptionMap["default-molname"] = "set the default name of new molecules";
217 DescriptionMap["depth-first-search"] = "Depth-First Search analysis of the molecular system";
218 DescriptionMap["element-db"] = "setting the path where the element databases can be found";
219 DescriptionMap["fastparsing"] = "setting whether trajectories shall be parsed completely (n) or just first step (y)";
220 DescriptionMap["fill-molecule"] = "fill empty space of box with a filler molecule";
221 DescriptionMap["fragment-mol"] = "create for a given molecule into fragments up to given order";
[a77976]222 DescriptionMap["help"] = "Give this help screen";
[4f7f34e]223 DescriptionMap["input"] = "specify input files";
[97ebf8]224 DescriptionMap["linear-interpolate"] = "linear interpolation in discrete steps between start and end position of a molecule";
225 DescriptionMap["molecular-volume"] = "calculate the volume of a given molecule";
[b9c847]226 DescriptionMap["nonconvex-envelope"] = "create the non-convex envelope for a molecule";
227 DescriptionMap["output"] = "write output files";
228 DescriptionMap["set-output"] = "specify output formats";
[e65de8]229 DescriptionMap["pair-correlation"] = "pair correlation analysis between two elements";
[97ebf8]230 DescriptionMap["parse-xyz"] = "parse xyz file into World";
[e65de8]231 DescriptionMap["point-correlation"] = "pair correlation analysis between element and point";
[97ebf8]232 DescriptionMap["principal-axis-system"] = "calculate the principal axis system of the specified molecule";
[446bc1]233 DescriptionMap["redo"] = "redo last action";
[97ebf8]234 DescriptionMap["remove-atom"] = "remove a specified atom";
235 DescriptionMap["repeat-box"] = "create periodic copies of the simulation box per axis";
[22c44bf]236 DescriptionMap["rotate-origin"] = "rotate selected atoms by a specific angle around origin";
[eaf4ae]237 DescriptionMap["rotate-self"] = "rotates molecules by a specific angle around own center of gravity";
[97ebf8]238 DescriptionMap["rotate-to-pas"] = "calculate the principal axis system of the specified molecule and rotate specified axis to align with main axis";
239 DescriptionMap["save-adjacency"] = "name of the adjacency file to write to";
240 DescriptionMap["save-bonds"] = "name of the bonds file to write to";
241 DescriptionMap["save-temperature"] = "name of the temperature file to write to";
[326bbe]242 DescriptionMap["SaveXyz"] = "save world as xyz file";
[2a92ff]243 DescriptionMap["scale-box"] = "scale box and atomic positions inside";
[4e4c4d]244 DescriptionMap["select-all-atoms"] = "select all atoms";
245 DescriptionMap["select-all-molecules"] = "select all molecules";
[51769f]246 DescriptionMap["select-atom-by-element"] = "select an atom by element";
[4e4c4d]247 DescriptionMap["select-atom-by-id"] = "select an atom by index";
[1cc87e]248 DescriptionMap["select-atoms-inside-cuboid"] = "select all atoms inside a cuboid";
249 DescriptionMap["select-atoms-inside-sphere"] = "select all atoms inside a sphere";
[4e4c4d]250 DescriptionMap["select-molecule-by-id"] = "select a molecule by index";
[51769f]251 DescriptionMap["select-molecule-by-formula"] = "select a molecule by chemical formula";
[481e92]252 DescriptionMap["select-molecule-of-atom"] = "select a molecule to which a given atom belongs";
[770287]253 DescriptionMap["select-molecules-atoms"] = "select all atoms of a molecule";
[b9c847]254 DescriptionMap["set-basis"] = "set the name of the gaussian basis set for MPQC";
255 DescriptionMap["set-output"] = "specify output formats";
[6866aa]256 DescriptionMap["subgraph-dissect"] = "dissect the molecular system into molecules representing disconnected subgraphs";
[e65de8]257 DescriptionMap["surface-correlation"] = "pair correlation analysis between element and surface";
[97ebf8]258 DescriptionMap["suspend-in-water"] = "suspend the given molecule in water such that in the domain the mean density is as specified";
[34c338]259 DescriptionMap["translate-atoms"] = "translate all selected atoms by given vector";
[446bc1]260 DescriptionMap["undo"] = "undo last action";
[4e4c4d]261 DescriptionMap["unselect-all-atoms"] = "unselect all atoms";
262 DescriptionMap["unselect-all-molecules"] = "unselect all molecules";
[51769f]263 DescriptionMap["unselect-atom-by-element"] = "unselect an atom by element";
[4e4c4d]264 DescriptionMap["unselect-atom-by-id"] = "unselect an atom by index";
[1cc87e]265 DescriptionMap["unselect-atoms-inside-cuboid"] = "unselect all atoms inside a cuboid";
266 DescriptionMap["unselect-atoms-inside-sphere"] = "unselect all atoms inside a sphere";
[51769f]267 DescriptionMap["unselect-molecule-by-formula"] = "unselect a molecule by chemical formula";
[4e4c4d]268 DescriptionMap["unselect-molecule-by-id"] = "unselect a molecule by index";
[75a80f]269 DescriptionMap["unselect-molecule-of-atom"] = "unselect a molecule to which a given atom belongs";
[381c5f]270 DescriptionMap["unselect-molecules-atoms"] = "unselect all atoms of a molecule";
[97ebf8]271 DescriptionMap["verbose"] = "set verbosity level";
272 DescriptionMap["verlet-integrate"] = "perform verlet integration of a given force file";
273 DescriptionMap["version"] = "show version";
274 // keys for values
[31fb1d]275 DescriptionMap["angle-x"] = "angle of a rotation around x axis";
276 DescriptionMap["angle-y"] = "angle of a rotation around y axis";
277 DescriptionMap["angle-z"] = "angle of a rotation around z axis";
[97ebf8]278 DescriptionMap["bin-output-file"] = "name of the bin output file";
279 DescriptionMap["bin-end"] = "start of the last bin";
280 DescriptionMap["bin-start"] = "start of the first bin";
281 DescriptionMap["bin-width"] = "width of the bins";
[f6bd32]282 DescriptionMap["convex-file"] = "filename of the non-convex envelope";
[97ebf8]283 DescriptionMap["distance"] = "distance in space";
284 DescriptionMap["distances"] = "list of three of distances in space, one for each axis direction";
[0286bc]285 DescriptionMap["DoRotate"] = "whether to rotate or just report angles";
[58bbd3]286 DescriptionMap["element"] = "single element";
287 DescriptionMap["elements"] = "set of elements";
[a02462]288 DescriptionMap["end-step"] = "last or end step";
289 DescriptionMap["id-mapping"] = "whether the identity shall be used in mapping atoms onto atoms or some closest distance measure shall be used";
[97ebf8]290 DescriptionMap["input"] = "name of input file";
291 DescriptionMap["length"] = "length in space";
292 DescriptionMap["lengths"] = "list of three of lengths in space, one for each axis direction";
293 DescriptionMap["MaxDistance"] = "maximum distance in space";
294 DescriptionMap["molecule-by-id"] = "index of a molecule";
[f6bd32]295 DescriptionMap["nonconvex-file"] = "filename of the non-convex envelope";
[e4b5de]296 DescriptionMap["order"] = "order of a discretization, dissection, ...";
[97ebf8]297 DescriptionMap["output-file"] = "name of the output file";
298 DescriptionMap["periodic"] = "system is constraint to periodic boundary conditions (y/n)";
299 DescriptionMap["position"] = "position in R^3 space";
[a02462]300 DescriptionMap["start-step"] = "first or start step";
[97ebf8]301
302 // short forms for the actions
303 ShortFormMap["add-atom"] = "a";
304 ShortFormMap["bond-table"] = "g";
305 ShortFormMap["bond-file"] = "A";
306 ShortFormMap["boundary"] = "c";
[6ca1f7]307 ShortFormMap["change-box"] = "B";
[97ebf8]308 ShortFormMap["center-edge"] = "O";
309 ShortFormMap["center-in-box"] = "b";
310 ShortFormMap["change-element"] = "E";
[b9c847]311// ShortFormMap["convex-envelope"] = "x";
[97ebf8]312 ShortFormMap["default-molname"] = "X";
313 ShortFormMap["depth-first-search"] = "D";
314 ShortFormMap["element-db"] = "e";
315 ShortFormMap["fastparsing"] = "n";
316 ShortFormMap["fill-molecule"] = "F";
317 ShortFormMap["fragment-mol"] = "f";
318 ShortFormMap["help"] = "h";
319 ShortFormMap["input"] = "i";
320 ShortFormMap["linear-interpolate"] = "L";
321 ShortFormMap["nonconvex-envelope"] = "N";
[cd8e55]322// ShortFormMap["output"] = "o";
[e65de8]323// ShortFormMap["pair-correlation"] = "C";
[97ebf8]324 ShortFormMap["parse-xyz"] = "p";
325 ShortFormMap["remove-atom"] = "r";
326 ShortFormMap["repeat-box"] = "d";
327 ShortFormMap["rotate-to-pas"] = "m";
328 ShortFormMap["save-adjacency"] = "J";
329 ShortFormMap["save-bonds"] = "j";
330 ShortFormMap["save-temperature"] = "S";
331 ShortFormMap["scale-box"] = "s";
332 ShortFormMap["set-basis"] = "M";
[b9c847]333 ShortFormMap["set-output"] = "o";
[6866aa]334 ShortFormMap["subgraph-dissect"] = "I";
[48ab70a]335 ShortFormMap["suspend-in-water"] = "u";
[34c338]336 ShortFormMap["translate-atoms"] = "t";
[6670a97]337 ShortFormMap["verbose"] = "v";
[97ebf8]338 ShortFormMap["verlet-integrate"] = "P";
[6670a97]339 ShortFormMap["version"] = "V";
[97ebf8]340
341 // value types for the actions
[e5c0a1]342 TypeMap["add-atom"] = &typeid(const element);
[ab9a27]343 TypeMap["bond-file"] = &typeid(std::string);
344 TypeMap["bond-table"] = &typeid(std::string);
345 TypeMap["boundary"] = &typeid(VectorValue);
346 TypeMap["center-in-box"] = &typeid(BoxValue);
347 TypeMap["change-box"] = &typeid(BoxValue);
[e5c0a1]348 TypeMap["change-element"] = &typeid(const element);
[ab9a27]349 TypeMap["change-molname"] = &typeid(std::string);
[e212ff]350 TypeMap["clear-atom-selection"] = &typeid(void);
[2218d94]351 TypeMap["clear-molecule-selection"] = &typeid(void);
[c449d9]352 TypeMap["construct-bondgraph"] = &typeid(void);
[1d9b7d2]353 TypeMap["convex-envelope"] = &typeid(void);
[ab9a27]354 TypeMap["default-molname"] = &typeid(std::string);
355 TypeMap["depth-first-search"] = &typeid(double);
356 TypeMap["element-db"] = &typeid(std::string);
357 TypeMap["fastparsing"] = &typeid(bool);
358 TypeMap["fill-molecule"] = &typeid(std::string);
359 TypeMap["fragment-mol"] = &typeid(std::string);
360 TypeMap["input"] = &typeid(std::string);
361 TypeMap["linear-interpolate"] = &typeid(std::string);
362 TypeMap["molecular-volume"] = &typeid(molecule);
[1d9b7d2]363 TypeMap["nonconvex-envelope"] = &typeid(double);
[ab9a27]364 TypeMap["output"] = &typeid(void);
365 TypeMap["parse-xyz"] = &typeid(std::string);
[e65de8]366 TypeMap["pair-correlation"] = &typeid(void);
367 TypeMap["point-correlation"] = &typeid(void);
[b76394]368 TypeMap["principal-axis-system"] = &typeid(void);
[446bc1]369 TypeMap["redo"] = &typeid(void);
[120088]370 TypeMap["remove-atom"] = &typeid(void);
[ab9a27]371 TypeMap["repeat-box"] = &typeid(VectorValue);
[eaf4ae]372 TypeMap["rotate-origin"] = &typeid(double);
373 TypeMap["rotate-self"] = &typeid(double);
374 TypeMap["rotate-to-pas"] = &typeid(VectorValue);
[ab9a27]375 TypeMap["save-adjacency"] = &typeid(std::string);
376 TypeMap["save-bonds"] = &typeid(std::string);
377 TypeMap["save-temperature"] = &typeid(std::string);
378 TypeMap["scale-box"] = &typeid(VectorValue);
[770287]379 TypeMap["select-all-atoms"] = &typeid(void);
380 TypeMap["select-all-molecules"] = &typeid(void);
[51769f]381 TypeMap["select-atom-by-element"] = &typeid(const element);
[770287]382 TypeMap["select-atom-by-id"] = &typeid(atom);
[1cc87e]383 TypeMap["select-atoms-inside-cuboid"] = &typeid(VectorValue);
384 TypeMap["select-atoms-inside-sphere"] = &typeid(double);
[51769f]385 TypeMap["select-molecule-by-formula"] = &typeid(std::string);
[770287]386 TypeMap["select-molecule-by-id"] = &typeid(molecule);
[481e92]387 TypeMap["select-molecule-of-atom"] = &typeid(atom);
[770287]388 TypeMap["select-molecules-atoms"] = &typeid(molecule);
[ab9a27]389 TypeMap["set-basis"] = &typeid(std::string);
390 TypeMap["set-output"] = &typeid(std::vector<std::string>);
391 TypeMap["subgraph-dissect"] = &typeid(void);
[e65de8]392 TypeMap["surface-correlation"] = &typeid(void);
[ab9a27]393 TypeMap["suspend-in-water"] = &typeid(double);
[34c338]394 TypeMap["translate-atoms"] = &typeid(VectorValue);
[446bc1]395 TypeMap["undo"] = &typeid(void);
[770287]396 TypeMap["unselect-all-atoms"] = &typeid(void);
397 TypeMap["unselect-all-molecules"] = &typeid(void);
[51769f]398 TypeMap["unselect-atom-by-element"] = &typeid(const element);
[770287]399 TypeMap["unselect-atom-by-id"] = &typeid(atom);
[1cc87e]400 TypeMap["unselect-atoms-inside-cuboid"] = &typeid(VectorValue);
401 TypeMap["unselect-atoms-inside-sphere"] = &typeid(double);
[51769f]402 TypeMap["unselect-molecule-by-formula"] = &typeid(std::string);
[770287]403 TypeMap["unselect-molecule-by-id"] = &typeid(molecule);
[75a80f]404 TypeMap["unselect-molecule-of-atom"] = &typeid(atom);
[381c5f]405 TypeMap["unselect-molecules-atoms"] = &typeid(molecule);
[ab9a27]406 TypeMap["verlet-integrate"] = &typeid(std::string);
407 TypeMap["verbose"] = &typeid(int);
[e30ce8]408
[97ebf8]409 // value types for the values
[31fb1d]410 TypeMap["angle-x"] = &typeid(double);
411 TypeMap["angle-y"] = &typeid(double);
412 TypeMap["angle-z"] = &typeid(double);
[ab9a27]413 TypeMap["bin-output-file"] = &typeid(std::string);
414 TypeMap["bin-end"] = &typeid(double);
415 TypeMap["bin-start"] = &typeid(double);
416 TypeMap["bin-width"] = &typeid(double);
417 TypeMap["convex-file"] = &typeid(std::string);
418 TypeMap["distance"] = &typeid(double);
419 TypeMap["distances"] = &typeid(VectorValue);
420 TypeMap["DoRotate"] = &typeid(bool);
[e5c0a1]421 TypeMap["element"] = &typeid(const element);
422 TypeMap["elements"] = &typeid(std::vector<const element *>);
[ab9a27]423 TypeMap["end-step"] = &typeid(int);
424 TypeMap["id-mapping"] = &typeid(bool);
425 TypeMap["length"] = &typeid(double);
426 TypeMap["lengths"] = &typeid(VectorValue);
427 TypeMap["MaxDistance"] = &typeid(double);
[e65de8]428 TypeMap["molecule-by-id"] = &typeid(molecule);
[ab9a27]429 TypeMap["nonconvex-file"] = &typeid(std::string);
430 TypeMap["order"] = &typeid(int);
431 TypeMap["output-file"] = &typeid(std::string);
432 TypeMap["periodic"] = &typeid(bool);
433 TypeMap["position"] = &typeid(VectorValue);
434 TypeMap["start-step"] = &typeid(int);
435
[0b0a20]436 TypeEnumMap[&typeid(void)] = None;
437 TypeEnumMap[&typeid(bool)] = Boolean;
[ab9a27]438 TypeEnumMap[&typeid(int)] = Integer;
[0b0a20]439 TypeEnumMap[&typeid(std::vector<int>)] = ListOfIntegers;
[ab9a27]440 TypeEnumMap[&typeid(double)] = Double;
[0b0a20]441 TypeEnumMap[&typeid(std::vector<double>)] = ListOfDoubles;
[ab9a27]442 TypeEnumMap[&typeid(std::string)] = String;
[0b0a20]443 TypeEnumMap[&typeid(std::vector<std::string>)] = ListOfStrings;
444 TypeEnumMap[&typeid(VectorValue)] = Vector;
[39b639]445 TypeEnumMap[&typeid(std::vector<VectorValue>)] = ListOfVectors;
[0b0a20]446 TypeEnumMap[&typeid(BoxValue)] = Box;
447 TypeEnumMap[&typeid(molecule)] = Molecule;
448 TypeEnumMap[&typeid(std::vector<molecule *>)] = ListOfMolecules;
[ab9a27]449 TypeEnumMap[&typeid(atom)] = Atom;
[0b0a20]450 TypeEnumMap[&typeid(std::vector<atom *>)] = ListOfAtoms;
[e5c0a1]451 TypeEnumMap[&typeid(const element)] = Element;
452 TypeEnumMap[&typeid(std::vector<const element *>)] = ListOfElements;
[97ebf8]453
[e30ce8]454 // default values for any action that needs one (always string!)
[ab9a27]455 CurrentValue["bin-width"] = "0.5";
456 CurrentValue["fastparsing"] = "0";
457 CurrentValue["periodic"] = "0";
[e30ce8]458
[326bbe]459 // put action into each menu category
[b2531f]460 MenuDescription["analysis"] = pair<std::string,std::string>("Analysis (pair correlation, volume)", "Analysis");
[5b5c4d]461 MenuDescription["atom"] = pair<std::string,std::string>("Edit atoms", "Atoms");
462 MenuDescription["command"] = pair<std::string,std::string>("Configuration", "configuration options");
[b2531f]463 MenuDescription["fragmentation"] = pair<std::string,std::string>("Fragmentation", "Fragmentation");
[5b5c4d]464 MenuDescription["molecule"] = pair<std::string,std::string>("Parse files into system", "Molecules");
465 MenuDescription["parser"] = pair<std::string,std::string>("Edit molecules (load, parse, save)", "Input/Output");
466 MenuDescription["selection"] = pair<std::string,std::string>("Select atoms/molecules", "Selection");
467 MenuDescription["tesselation"] = pair<std::string,std::string>("Tesselate molecules", "Tesselation");
468 MenuDescription["world"] = pair<std::string,std::string>("Edit world", "Globals");
[b2531f]469
[326bbe]470 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "molecular-volume") );
471 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "pair-correlation") );
[e65de8]472 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "point-correlation") );
473 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "surface-correlation") );
[326bbe]474 MenuContainsActionMap.insert( pair<std::string, std::string> ("analysis", "principal-axis-system") );
[e30ce8]475
[326bbe]476 MenuContainsActionMap.insert( pair<std::string, std::string> ("atom", "add-atom") );
477 MenuContainsActionMap.insert( pair<std::string, std::string> ("atom", "change-element") );
478 MenuContainsActionMap.insert( pair<std::string, std::string> ("atom", "remove-atom") );
[34c338]479 MenuContainsActionMap.insert( pair<std::string, std::string> ("atom", "translate-atoms") );
[326bbe]480
481 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "bond-table") );
482 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "element-db") );
483 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "fastparsing") );
484 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "verbose") );
485 MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "version") );
486
[c449d9]487 MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "construct-bondgraph") );
[326bbe]488 MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "depth-first-search") );
489 MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "fragment-mol") );
490 MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "subgraph-dissect") );
491
492 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "bond-file") );
493 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "change-molname") );
494 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "fill-molecule") );
495 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "linear-interpolate") );
[eaf4ae]496 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-origin") );
497 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-self") );
[326bbe]498 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-to-pas") );
499 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "save-adjacency") );
500 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "save-bonds") );
501 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "save-temperature") );
502 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "suspend-in-water") );
503 MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "verlet-integrate") );
504
505 MenuContainsActionMap.insert( pair<std::string, std::string> ("parser", "parse-xyz") );
506 MenuContainsActionMap.insert( pair<std::string, std::string> ("parser", "SaveXyz") );
507
[e212ff]508 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "clear-atom-selection") );
[2218d94]509 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "clear-molecule-selection") );
[e212ff]510 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-all-atoms") );
511 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-all-molecules") );
[51769f]512 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atom-by-element") );
[5b5c4d]513 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atom-by-id") );
[1cc87e]514 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atoms-inside-cuboid") );
515 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atoms-inside-sphere") );
[5b5c4d]516 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-by-id") );
[51769f]517 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-by-formula") );
[481e92]518 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-of-atom") );
[770287]519 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecules-atoms") );
[e212ff]520 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-all-atoms") );
521 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-all-molecules") );
[51769f]522 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atom-by-element") );
[5b5c4d]523 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atom-by-id") );
[1cc87e]524 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atoms-inside-cuboid") );
525 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atoms-inside-sphere") );
[51769f]526 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-by-formula") );
[5b5c4d]527 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-by-id") );
[75a80f]528 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-of-atom") );
[381c5f]529 MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecules-atoms") );
[5b5c4d]530
[326bbe]531 MenuContainsActionMap.insert( pair<std::string, std::string> ("tesselation", "convex-envelope") );
532 MenuContainsActionMap.insert( pair<std::string, std::string> ("tesselation", "nonconvex-envelope") );
533
534 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "boundary") );
535 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "bound-in-box") );
536 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "center-in-box") );
537 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "center-edge") );
538 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "change-box") );
539 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "input") );
540 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "output") );
541 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "repeat-box") );
542 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "scale-box") );
543 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "default-molname") );
544 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "set-basis") );
[b9c847]545 MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "set-output") );
[326bbe]546
547 // put actions into command line category
[f0a3ec]548 generic.insert("add-atom");
[f4bd01]549 generic.insert("bond-file");
[39af9f]550 generic.insert("bond-table");
[116f37]551 generic.insert("boundary");
[97ebf8]552// generic.insert("bound-in-box");
[584a2a]553 generic.insert("center-edge");
[158c594]554 generic.insert("center-in-box");
[6ca1f7]555 generic.insert("change-box");
[97ebf8]556// generic.insert("change-molname");
[e212ff]557 generic.insert("change-element");
558 generic.insert("clear-atom-selection");
[2218d94]559 generic.insert("clear-molecule-selection");
[c449d9]560 generic.insert("construct-bondgraph");
[f6bd32]561 generic.insert("convex-envelope");
[387b36]562 generic.insert("default-molname");
[8540f0]563 generic.insert("depth-first-search");
[198494]564 generic.insert("element-db");
[f821d6]565 generic.insert("fastparsing");
[0286bc]566 generic.insert("fill-molecule");
[e4b5de]567 generic.insert("fragment-mol");
[97ebf8]568 generic.insert("help");
[4f7f34e]569 generic.insert("input");
570 generic.insert("linear-interpolate");
[97ebf8]571// generic.insert("molecular-volume");
[980dd6]572 generic.insert("nonconvex-envelope");
[4f7f34e]573 generic.insert("output");
[58bbd3]574 generic.insert("pair-correlation");
[a1e929]575 generic.insert("parse-xyz");
[e65de8]576 generic.insert("point-correlation");
[97ebf8]577// generic.insert("principal-axis-system");
[446bc1]578 generic.insert("redo");
[d55743e]579 generic.insert("remove-atom");
[0286bc]580 generic.insert("repeat-box");
[eaf4ae]581 generic.insert("rotate-origin");
582 generic.insert("rotate-self");
[2b5574]583 generic.insert("rotate-to-pas");
[77de81]584 generic.insert("save-adjacency");
585 generic.insert("save-bonds");
[a307af]586 generic.insert("save-temperature");
[2a92ff]587 generic.insert("scale-box");
[e472eab]588 generic.insert("select-all-atoms");
589 generic.insert("select-all-molecules");
[51769f]590 generic.insert("select-atom-by-element");
[e472eab]591 generic.insert("select-atom-by-id");
[1cc87e]592 generic.insert("select-atoms-inside-cuboid");
593 generic.insert("select-atoms-inside-sphere");
[e472eab]594 generic.insert("select-molecule-by-id");
[51769f]595 generic.insert("select-molecule-by-formula");
[481e92]596 generic.insert("select-molecule-of-atom");
[770287]597 generic.insert("select-molecules-atoms");
[bdaacd]598 generic.insert("set-basis");
[b9c847]599 generic.insert("set-output");
[6866aa]600 generic.insert("subgraph-dissect");
[e65de8]601 generic.insert("surface-correlation");
[48ab70a]602 generic.insert("suspend-in-water");
[34c338]603 generic.insert("translate-atoms");
[446bc1]604 generic.insert("undo");
[e472eab]605 generic.insert("unselect-all-atoms");
606 generic.insert("unselect-all-molecules");
[51769f]607 generic.insert("unselect-atom-by-element");
[e472eab]608 generic.insert("unselect-atom-by-id");
[1cc87e]609 generic.insert("unselect-atoms-inside-cuboid");
610 generic.insert("unselect-atoms-inside-sphere");
[51769f]611 generic.insert("unselect-molecule-by-formula");
[e472eab]612 generic.insert("unselect-molecule-by-id");
[75a80f]613 generic.insert("unselect-molecule-of-atom");
[381c5f]614 generic.insert("unselect-molecules-atoms");
[97ebf8]615 generic.insert("verbose");
[aacce8]616 generic.insert("verlet-integrate");
[97ebf8]617 generic.insert("version");
618
619 // positional arguments
[f6bd32]620 generic.insert("input");
[0286bc]621
622 // hidden arguments
[31fb1d]623 hidden.insert("angle-x");
624 hidden.insert("angle-y");
625 hidden.insert("angle-z");
[533838]626 hidden.insert("bin-end");
627 hidden.insert("bin-output-file");
628 hidden.insert("bin-start");
629 hidden.insert("bin-width");
630 hidden.insert("convex-file");
631 hidden.insert("distance");
632 hidden.insert("DoRotate");
633 hidden.insert("distances");
634 hidden.insert("element");
635 hidden.insert("elements");
636 hidden.insert("end-step");
637 hidden.insert("id-mapping");
638 hidden.insert("lengths");
639 hidden.insert("MaxDistance");
[e65de8]640 hidden.insert("molecule-by-id");
[533838]641 hidden.insert("nonconvex-file");
642 hidden.insert("order");
643 hidden.insert("output-file");
644 hidden.insert("periodic");
645 hidden.insert("position");
646 hidden.insert("start-step");
[97ebf8]647}
648
649/** Destructor of class MapOfActions.
650 *
651 */
652MapOfActions::~MapOfActions()
653{
654 DescriptionMap.clear();
655}
656
[03c902]657bool MapOfActions::isCurrentValuePresent(const char *name) const
658{
659 return (CurrentValue.find(name) != CurrentValue.end());
660}
661
[d02e07]662void MapOfActions::queryCurrentValue(const char * name, class atom * &_T)
663{
664 int atomID = -1;
[4e145c]665 if (typeid( atom ) == *TypeMap[name]) {
666 if (CurrentValue.find(name) == CurrentValue.end())
667 throw MissingValueException(__FILE__, __LINE__);
[d02e07]668 atomID = lexical_cast<int>(CurrentValue[name].c_str());
[4e145c]669 CurrentValue.erase(name);
670 } else
[d02e07]671 throw IllegalTypeException(__FILE__,__LINE__);
672 _T = World::getInstance().getAtom(AtomById(atomID));
673}
674
[e5c0a1]675void MapOfActions::queryCurrentValue(const char * name, const element * &_T) {
[d02e07]676 int Z = -1;
[e5c0a1]677 if (typeid(const element ) == *TypeMap[name]) {
[4e145c]678 if (CurrentValue.find(name) == CurrentValue.end())
679 throw MissingValueException(__FILE__, __LINE__);
[d02e07]680 Z = lexical_cast<int>(CurrentValue[name].c_str());
[4e145c]681 CurrentValue.erase(name);
682 } else
[d02e07]683 throw IllegalTypeException(__FILE__,__LINE__);
684 _T = World::getInstance().getPeriode()->FindElement(Z);
685}
686
687void MapOfActions::queryCurrentValue(const char * name, class molecule * &_T) {
688 int molID = -1;
[4e145c]689 if (typeid( molecule ) == *TypeMap[name]) {
690 if (CurrentValue.find(name) == CurrentValue.end())
691 throw MissingValueException(__FILE__, __LINE__);
[d02e07]692 molID = lexical_cast<int>(CurrentValue[name].c_str());
[4e145c]693 CurrentValue.erase(name);
694 } else
[d02e07]695 throw IllegalTypeException(__FILE__,__LINE__);
696 _T = World::getInstance().getMolecule(MoleculeById(molID));
697}
698
699void MapOfActions::queryCurrentValue(const char * name, class Box &_T) {
700 Matrix M;
701 double tmp;
702 if (typeid( BoxValue ) == *TypeMap[name]) {
[4e145c]703 if (CurrentValue.find(name) == CurrentValue.end())
704 throw MissingValueException(__FILE__, __LINE__);
[d02e07]705 std::istringstream stream(CurrentValue[name]);
706 stream >> tmp;
707 M.set(0,0,tmp);
708 stream >> tmp;
709 M.set(0,1,tmp);
710 M.set(1,0,tmp);
711 stream >> tmp;
712 M.set(0,2,tmp);
713 M.set(2,0,tmp);
714 stream >> tmp;
715 M.set(1,1,tmp);
716 stream >> tmp;
717 M.set(1,2,tmp);
718 M.set(2,1,tmp);
719 stream >> tmp;
720 M.set(2,2,tmp);
[39b639]721 _T = M;
722 CurrentValue.erase(name);
[d02e07]723 } else
724 throw IllegalTypeException(__FILE__,__LINE__);
725}
726
727void MapOfActions::queryCurrentValue(const char * name, class Vector &_T) {
728 if (typeid( VectorValue ) == *TypeMap[name]) {
729 std::istringstream stream(CurrentValue[name]);
[4e145c]730 CurrentValue.erase(name);
[d02e07]731 stream >> _T[0];
732 stream >> _T[1];
733 stream >> _T[2];
734 } else
735 throw IllegalTypeException(__FILE__,__LINE__);
736}
737
[72f611]738void MapOfActions::queryCurrentValue(const char * name, class BoxVector &_T) {
739 if (typeid( VectorValue ) == *TypeMap[name]) {
740 std::istringstream stream(CurrentValue[name]);
741 CurrentValue.erase(name);
742 stream >> _T[0];
743 stream >> _T[1];
744 stream >> _T[2];
745 } else
746 throw IllegalTypeException(__FILE__,__LINE__);
747}
748
[0b0a20]749void MapOfActions::queryCurrentValue(const char * name, std::vector<atom *>&_T)
750{
751 int atomID = -1;
752 atom *Walker = NULL;
753 if (typeid( std::vector<atom *> ) == *TypeMap[name]) {
754 if (CurrentValue.find(name) == CurrentValue.end())
755 throw MissingValueException(__FILE__, __LINE__);
756 std::istringstream stream(CurrentValue[name]);
757 CurrentValue.erase(name);
758 while (!stream.fail()) {
[e65de8]759 stream >> atomID >> ws;
[0b0a20]760 Walker = World::getInstance().getAtom(AtomById(atomID));
761 if (Walker != NULL)
762 _T.push_back(Walker);
[e65de8]763 atomID = -1;
764 Walker = NULL;
[0b0a20]765 }
766 } else
767 throw IllegalTypeException(__FILE__,__LINE__);
768}
769
[e5c0a1]770void MapOfActions::queryCurrentValue(const char * name, std::vector<const element *>&_T)
[d02e07]771{
772 int Z = -1;
[e5c0a1]773 const element *elemental = NULL;
774 if (typeid( std::vector<const element *> ) == *TypeMap[name]) {
[4e145c]775 if (CurrentValue.find(name) == CurrentValue.end())
776 throw MissingValueException(__FILE__, __LINE__);
[d02e07]777 std::istringstream stream(CurrentValue[name]);
[4e145c]778 CurrentValue.erase(name);
[d02e07]779 while (!stream.fail()) {
[e65de8]780 stream >> Z >> ws;
[d02e07]781 elemental = World::getInstance().getPeriode()->FindElement(Z);
782 if (elemental != NULL)
783 _T.push_back(elemental);
[e65de8]784 Z = -1;
[d02e07]785 }
786 } else
787 throw IllegalTypeException(__FILE__,__LINE__);
788}
789
[0b0a20]790void MapOfActions::queryCurrentValue(const char * name, std::vector<molecule *>&_T)
[3e54d0]791{
[0b0a20]792 int molID = -1;
793 molecule *mol = NULL;
794 if (typeid( std::vector<molecule *> ) == *TypeMap[name]) {
[4e145c]795 if (CurrentValue.find(name) == CurrentValue.end())
796 throw MissingValueException(__FILE__, __LINE__);
[3e54d0]797 std::istringstream stream(CurrentValue[name]);
[4e145c]798 CurrentValue.erase(name);
[3e54d0]799 while (!stream.fail()) {
[e65de8]800 stream >> molID >> ws;
[0b0a20]801 mol = World::getInstance().getMolecule(MoleculeById(molID));
802 if (mol != NULL)
803 _T.push_back(mol);
[e65de8]804 molID = -1;
805 mol = NULL;
[3e54d0]806 }
807 } else
808 throw IllegalTypeException(__FILE__,__LINE__);
809}
810
[d02e07]811
812void MapOfActions::setCurrentValue(const char * name, class atom * &_T)
813{
814 if (typeid( atom ) == *TypeMap[name]) {
815 std::ostringstream stream;
816 stream << _T->getId();
817 CurrentValue[name] = stream.str();
818 } else
819 throw IllegalTypeException(__FILE__,__LINE__);
820}
821
[e5c0a1]822void MapOfActions::setCurrentValue(const char * name, const element * &_T)
[d02e07]823{
[e5c0a1]824 if (typeid(const element ) == *TypeMap[name]) {
[d02e07]825 std::ostringstream stream;
[83f176]826 stream << _T->getAtomicNumber();
[d02e07]827 CurrentValue[name] = stream.str();
828 } else
829 throw IllegalTypeException(__FILE__,__LINE__);
830}
831
832void MapOfActions::setCurrentValue(const char * name, class molecule * &_T)
833{
834 if (typeid( molecule ) == *TypeMap[name]) {
835 std::ostringstream stream;
836 stream << _T->getId();
837 CurrentValue[name] = stream.str();
838 } else
839 throw IllegalTypeException(__FILE__,__LINE__);
840}
841
842void MapOfActions::setCurrentValue(const char * name, class Box &_T)
843{
844 const Matrix &M = _T.getM();
[39b639]845 if (typeid( BoxValue ) == *TypeMap[name]) {
[d02e07]846 std::ostringstream stream;
847 stream << M.at(0,0) << " ";
848 stream << M.at(0,1) << " ";
849 stream << M.at(0,2) << " ";
850 stream << M.at(1,1) << " ";
851 stream << M.at(1,2) << " ";
852 stream << M.at(2,2) << " ";
853 CurrentValue[name] = stream.str();
854 } else
855 throw IllegalTypeException(__FILE__,__LINE__);
856}
857
858void MapOfActions::setCurrentValue(const char * name, class Vector &_T)
859{
[39b639]860 if (typeid( VectorValue ) == *TypeMap[name]){
[d02e07]861 std::ostringstream stream;
862 stream << _T[0] << " ";
863 stream << _T[1] << " ";
864 stream << _T[2] << " ";
865 CurrentValue[name] = stream.str();
866 } else
867 throw IllegalTypeException(__FILE__,__LINE__);
868}
869
[72f611]870void MapOfActions::setCurrentValue(const char * name, class BoxVector &_T)
871{
872 if (typeid( VectorValue ) == *TypeMap[name]){
873 std::ostringstream stream;
874 stream << _T[0] << " ";
875 stream << _T[1] << " ";
876 stream << _T[2] << " ";
877 CurrentValue[name] = stream.str();
878 } else
879 throw IllegalTypeException(__FILE__,__LINE__);
880}
881
[0b0a20]882void MapOfActions::setCurrentValue(const char * name, std::vector<atom *>&_T)
883{
884 if (typeid( std::vector<atom *> ) == *TypeMap[name]) {
885 std::ostringstream stream;
886 for (std::vector<atom *>::iterator iter = _T.begin(); iter != _T.end(); ++iter) {
887 stream << (*iter)->getId() << " ";
888 }
889 CurrentValue[name] = stream.str();
890 } else
891 throw IllegalTypeException(__FILE__,__LINE__);
892}
893
[e5c0a1]894void MapOfActions::setCurrentValue(const char * name, std::vector<const element *>&_T)
[d02e07]895{
[e5c0a1]896 if (typeid( std::vector<const element *> ) == *TypeMap[name]) {
[d02e07]897 std::ostringstream stream;
[e5c0a1]898 for (std::vector<const element *>::iterator iter = _T.begin(); iter != _T.end(); ++iter) {
[83f176]899 stream << (*iter)->getAtomicNumber() << " ";
[d02e07]900 }
901 CurrentValue[name] = stream.str();
902 } else
903 throw IllegalTypeException(__FILE__,__LINE__);
904}
905
[0b0a20]906void MapOfActions::setCurrentValue(const char * name, std::vector<molecule *>&_T)
[3e54d0]907{
[0b0a20]908 if (typeid( std::vector<molecule *> ) == *TypeMap[name]) {
[3e54d0]909 std::ostringstream stream;
[0b0a20]910 for (std::vector<molecule *>::iterator iter = _T.begin(); iter != _T.end(); ++iter) {
911 stream << (*iter)->getId() << " ";
[3e54d0]912 }
913 CurrentValue[name] = stream.str();
914 } else
915 throw IllegalTypeException(__FILE__,__LINE__);
916}
917
[d02e07]918
[326bbe]919
920void MapOfActions::populateActions()
921{
922 new AnalysisMolecularVolumeAction();
923 new AnalysisPairCorrelationAction();
[d02e07]924 new AnalysisPointCorrelationAction();
[326bbe]925 new AnalysisPrincipalAxisSystemAction();
[d02e07]926 new AnalysisSurfaceCorrelationAction();
[326bbe]927
928 new AtomAddAction();
929 new AtomChangeElementAction();
930 new AtomRemoveAction();
[22c44bf]931 new AtomRotateAroundOriginByAngleAction();
[34c338]932 new AtomTranslateAction();
[326bbe]933
[53d01c]934 new CommandBondLengthTableAction();
935 new CommandElementDbAction();
936 new CommandFastParsingAction();
937 new CommandHelpAction();
938 new CommandVerboseAction();
939 new CommandVersionAction();
[326bbe]940
941 new FragmentationDepthFirstSearchAction();
942 new FragmentationFragmentationAction();
943 new FragmentationSubgraphDissectionAction();
944
945 new MoleculeBondFileAction();
946 new MoleculeChangeNameAction();
947 new MoleculeFillWithMoleculeAction();
948 new MoleculeLinearInterpolationofTrajectoriesAction();
[eaf4ae]949 new MoleculeRotateAroundSelfByAngleAction();
[b2531f]950 new MoleculeRotateToPrincipalAxisSystemAction();
[326bbe]951 new MoleculeSaveAdjacencyAction();
952 new MoleculeSaveBondsAction();
953 new MoleculeSaveTemperatureAction();
[b2531f]954 new MoleculeSuspendInWaterAction();
[326bbe]955 new MoleculeVerletIntegrationAction();
956
957 new ParserLoadXyzAction();
958 new ParserSaveXyzAction();
959
[e212ff]960 new SelectionClearAllAtomsAction();
[2218d94]961 new SelectionClearAllMoleculesAction();
[e472eab]962 new SelectionAllAtomsAction();
[1cc87e]963 new SelectionAllAtomsInsideCuboidAction();
964 new SelectionAllAtomsInsideSphereAction();
[770287]965 new SelectionAllAtomsOfMoleculeAction();
[e472eab]966 new SelectionAllMoleculesAction();
[51769f]967 new SelectionAtomByElementAction();
[533838]968 new SelectionAtomByIdAction();
969 new SelectionMoleculeByIdAction();
[51769f]970 new SelectionMoleculeByFormulaAction();
[481e92]971 new SelectionMoleculeOfAtomAction();
[e472eab]972 new SelectionNotAllAtomsAction();
[1cc87e]973 new SelectionNotAllAtomsInsideCuboidAction();
974 new SelectionNotAllAtomsInsideSphereAction();
[381c5f]975 new SelectionNotAllAtomsOfMoleculeAction();
[e472eab]976 new SelectionNotAllMoleculesAction();
[51769f]977 new SelectionNotAtomByElementAction();
[533838]978 new SelectionNotAtomByIdAction();
[51769f]979 new SelectionNotMoleculeByFormulaAction();
[533838]980 new SelectionNotMoleculeByIdAction();
[75a80f]981 new SelectionNotMoleculeOfAtomAction();
[533838]982
[326bbe]983 new TesselationConvexEnvelopeAction();
984 new TesselationNonConvexEnvelopeAction();
985
986 new WorldAddEmptyBoundaryAction();
987 new WorldBoundInBoxAction();
988 new WorldCenterInBoxAction();
989 new WorldCenterOnEdgeAction();
990 new WorldChangeBoxAction();
991 new WorldInputAction();
992 new WorldOutputAction();
993 new WorldRepeatBoxAction();
994 new WorldScaleBoxAction();
995 new WorldSetDefaultNameAction();
996 new WorldSetGaussianBasisAction();
[b9c847]997 new WorldSetOutputFormatsAction();
[326bbe]998}
999
[97ebf8]1000/** Adds all options to the CommandLineParser.
1001 *
1002 */
1003void MapOfActions::AddOptionsToParser()
1004{
1005 // add other options
1006 for (map< set<string>*, po::options_description* >::iterator ListRunner = CmdParserLookup.begin(); ListRunner != CmdParserLookup.end(); ++ListRunner) {
1007 for (set<string>::iterator OptionRunner = ListRunner->first->begin(); OptionRunner != ListRunner->first->end(); ++OptionRunner) {
1008 if (hasValue(*OptionRunner)) {
[e65de8]1009 DoLog(1) && (Log() << Verbose(1) << "Adding option " << *OptionRunner << " with type " << TypeMap[*OptionRunner]->name() << " to CommandLineParser." << endl);
[ab9a27]1010 switch(TypeEnumMap[TypeMap[*OptionRunner]]) {
[97ebf8]1011 default:
1012 case None:
1013 ListRunner->second->add_options()
1014 (getKeyAndShortForm(*OptionRunner).c_str(), getDescription(*OptionRunner).c_str())
1015 ;
1016 break;
1017 case Boolean:
1018 ListRunner->second->add_options()
[e30ce8]1019 (getKeyAndShortForm(*OptionRunner).c_str(),
[ab9a27]1020 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
[39b639]1021 po::value< bool >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
[e30ce8]1022 po::value< bool >(),
1023 getDescription(*OptionRunner).c_str())
[97ebf8]1024 ;
1025 break;
[0286bc]1026 case Box:
1027 ListRunner->second->add_options()
1028 (getKeyAndShortForm(*OptionRunner).c_str(),
[39b639]1029 po::value<BoxValue>(),
[0286bc]1030 getDescription(*OptionRunner).c_str())
1031 ;
1032 break;
[97ebf8]1033 case Integer:
1034 ListRunner->second->add_options()
[e30ce8]1035 (getKeyAndShortForm(*OptionRunner).c_str(),
[ab9a27]1036 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
[39b639]1037 po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
[e30ce8]1038 po::value< int >(),
1039 getDescription(*OptionRunner).c_str())
[97ebf8]1040 ;
1041 break;
[0b0a20]1042 case ListOfIntegers:
[97ebf8]1043 ListRunner->second->add_options()
[e30ce8]1044 (getKeyAndShortForm(*OptionRunner).c_str(),
1045 po::value< vector<int> >()->multitoken(),
1046 getDescription(*OptionRunner).c_str())
[97ebf8]1047 ;
1048 break;
1049 case Double:
1050 ListRunner->second->add_options()
[e30ce8]1051 (getKeyAndShortForm(*OptionRunner).c_str(),
[ab9a27]1052 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
[39b639]1053 po::value< double >()->default_value(lexical_cast<double>(CurrentValue[*OptionRunner].c_str())) :
[e30ce8]1054 po::value< double >(),
1055 getDescription(*OptionRunner).c_str())
[97ebf8]1056 ;
1057 break;
1058 case ListOfDoubles:
1059 ListRunner->second->add_options()
[e30ce8]1060 (getKeyAndShortForm(*OptionRunner).c_str(),
1061 po::value< vector<double> >()->multitoken(),
1062 getDescription(*OptionRunner).c_str())
[97ebf8]1063 ;
1064 break;
1065 case String:
1066 ListRunner->second->add_options()
[e30ce8]1067 (getKeyAndShortForm(*OptionRunner).c_str(),
[ab9a27]1068 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
1069 po::value< std::string >()->default_value(CurrentValue[*OptionRunner]) :
[e30ce8]1070 po::value< std::string >(),
1071 getDescription(*OptionRunner).c_str())
[97ebf8]1072 ;
1073 break;
[0b0a20]1074 case ListOfStrings:
[cd8e55]1075 ListRunner->second->add_options()
1076 (getKeyAndShortForm(*OptionRunner).c_str(),
1077 po::value< vector<std::string> >()->multitoken(),
1078 getDescription(*OptionRunner).c_str())
1079 ;
1080 break;
[0b0a20]1081 case Vector:
[97ebf8]1082 ListRunner->second->add_options()
[e30ce8]1083 (getKeyAndShortForm(*OptionRunner).c_str(),
[0b0a20]1084 po::value<VectorValue>(),
[e30ce8]1085 getDescription(*OptionRunner).c_str())
[97ebf8]1086 ;
1087 break;
[0b0a20]1088 case ListOfVectors:
[97ebf8]1089 ListRunner->second->add_options()
[e30ce8]1090 (getKeyAndShortForm(*OptionRunner).c_str(),
[0b0a20]1091 po::value< vector<VectorValue> >()->multitoken(),
[e30ce8]1092 getDescription(*OptionRunner).c_str())
[97ebf8]1093 ;
1094 break;
1095 case Molecule:
1096 ListRunner->second->add_options()
[e30ce8]1097 (getKeyAndShortForm(*OptionRunner).c_str(),
[ab9a27]1098 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
[39b639]1099 po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
[e30ce8]1100 po::value< int >(),
1101 getDescription(*OptionRunner).c_str())
[97ebf8]1102 ;
1103 break;
1104 case ListOfMolecules:
1105 ListRunner->second->add_options()
[e30ce8]1106 (getKeyAndShortForm(*OptionRunner).c_str(),
1107 po::value< vector<int> >()->multitoken(),
1108 getDescription(*OptionRunner).c_str())
[97ebf8]1109 ;
1110 break;
1111 case Atom:
1112 ListRunner->second->add_options()
[e30ce8]1113 (getKeyAndShortForm(*OptionRunner).c_str(),
[ab9a27]1114 CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
[39b639]1115 po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
[e30ce8]1116 po::value< int >(),
1117 getDescription(*OptionRunner).c_str())
[97ebf8]1118 ;
1119 break;
1120 case ListOfAtoms:
1121 ListRunner->second->add_options()
[e30ce8]1122 (getKeyAndShortForm(*OptionRunner).c_str(),
1123 po::value< vector<int> >()->multitoken(),
1124 getDescription(*OptionRunner).c_str())
[97ebf8]1125 ;
1126 break;
1127 case Element:
1128 ListRunner->second->add_options()
[e30ce8]1129 (getKeyAndShortForm(*OptionRunner).c_str(),
[39b639]1130 po::value< int >(),
[e30ce8]1131 getDescription(*OptionRunner).c_str())
[97ebf8]1132 ;
1133 break;
1134 case ListOfElements:
1135 ListRunner->second->add_options()
[e30ce8]1136 (getKeyAndShortForm(*OptionRunner).c_str(),
1137 po::value< vector<int> >()->multitoken(),
1138 getDescription(*OptionRunner).c_str())
[97ebf8]1139 ;
1140 break;
1141 }
1142 } else {
[0b0a20]1143 DoLog(3) && (Log() << Verbose(3) << "Adding option " << *OptionRunner << " to CommandLineParser." << endl);
[97ebf8]1144 ListRunner->second->add_options()
1145 (getKeyAndShortForm(*OptionRunner).c_str(), getDescription(*OptionRunner).c_str())
1146 ;
1147 }
1148 }
1149 }
1150}
1151
1152/** Getter for MapOfActions:DescriptionMap.
1153 * Note that we assert when action does not exist in CommandLineParser::DescriptionMap.
1154 * \param actionname name of the action to lookup
1155 * \return Description of the action
1156 */
1157std::string MapOfActions::getDescription(string actionname)
1158{
1159 ASSERT(DescriptionMap.find(actionname) != DescriptionMap.end(), "Unknown action name passed to MapOfActions::getDescription");
1160 return DescriptionMap[actionname];
1161}
1162
1163/** Specific Getter for a MapOfActions:ShortFormMap.
1164 * If action has a short for, then combination is as "actionname,ShortForm" (this is
1165 * the desired format for boost::program_options). If no short form exists in the map,
1166 * just actionname will be returned
1167 * Note that we assert when action does not exist in CommandLineParser::DescriptionMap.
1168 * \param actionname name of the action to lookup
1169 * \return actionname,ShortForm or Description of the action
1170 */
1171std::string MapOfActions::getKeyAndShortForm(string actionname)
1172{
1173 stringstream output;
1174 ASSERT(DescriptionMap.find(actionname) != DescriptionMap.end(), "Unknown action name passed to MapOfActions::getDescriptionAndShortForm");
1175 output << actionname;
1176 if (ShortFormMap.find(actionname) != DescriptionMap.end())
1177 output << "," << ShortFormMap[actionname];
1178 return output.str();
1179}
1180
1181/** Getter for MapOfActions:ShortFormMap.
1182 * Note that we assert when action does not exist CommandLineParser::ShortFormMap.
1183 * \param actionname name of the action to lookup
1184 * \return ShortForm of the action
1185 */
1186std::string MapOfActions::getShortForm(string actionname)
1187{
1188 ASSERT(ShortFormMap.find(actionname) != ShortFormMap.end(), "Unknown action name passed to MapOfActions::getShortForm");
1189 return ShortFormMap[actionname];
1190}
1191
1192/** Returns whether the given action needs a value or not.
1193 * \param actionname name of the action to look up
1194 * \return true - value is needed, false - no value is stored in MapOfActions::TypeMap
1195 */
1196bool MapOfActions::hasValue(string actionname)
1197{
1198 return (TypeMap.find(actionname) != TypeMap.end());
1199}
1200
1201/** Getter for MapOfActions::TypeMap.
1202 * \param actionname name of the action to look up
1203 * \return type of the action
1204 */
[ab9a27]1205std::string MapOfActions::getValueType(string actionname)
[97ebf8]1206{
[ab9a27]1207 return TypeMap[actionname]->name();
[97ebf8]1208}
1209
1210/** Searches whether action is registered with CommandLineParser.
1211 * Note that this method is only meant transitionally for ParseCommandLineOptions' removal.
1212 * I.e. All actions that are already handled by the new CommandLineUIFactory can be checked
1213 * by this function.
1214 * \param shortform command short form to look for
1215 * \return true - action has been registered, false - action has not been registered.
1216 */
1217bool MapOfActions::isShortFormPresent(string shortform)
1218{
1219 bool result = false;
1220 string actionname;
1221 for (map<std::string, std::string>::iterator ShortFormRunner = ShortFormMap.begin(); ShortFormRunner != ShortFormMap.end(); ++ShortFormRunner)
1222 if (ShortFormRunner->second == shortform) {
1223 actionname = ShortFormRunner->first;
1224 break;
1225 }
1226 result = result || (generic.find(actionname) != generic.end());
1227 result = result || (config.find(actionname) != config.end());
1228 result = result || (hidden.find(actionname) != hidden.end());
1229 result = result || (visible.find(actionname) != visible.end());
1230 result = result || (inputfile.find(actionname) != inputfile.end());
1231 return result;
1232}
1233
[7e6b00]1234/** Returns the inverse to MapOfActions::ShortFormMap, i.e. lookup actionname for its short form.
1235 * \return map from short form of action to name of action
1236 */
1237map <std::string, std::string> MapOfActions::getShortFormToActionMap()
1238{
1239 map <std::string, std::string> result;
1240
1241 for (map<std::string, std::string>::iterator iter = ShortFormMap.begin(); iter != ShortFormMap.end(); ++iter)
1242 result[iter->second] = iter->first;
1243
1244 return result;
1245}
[97ebf8]1246
1247
1248CONSTRUCT_SINGLETON(MapOfActions)
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