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37 * Implements gmx::TrajectoryAnalysisCommandLineRunner.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
42 #include "cmdlinerunner.h"
48 #include "gromacs/legacyheaders/pbc.h"
49 #include "gromacs/legacyheaders/rmpbc.h"
51 #include "gromacs/analysisdata/paralleloptions.h"
52 #include "gromacs/commandline/cmdlinehelpcontext.h"
53 #include "gromacs/commandline/cmdlinehelpwriter.h"
54 #include "gromacs/commandline/cmdlinemodule.h"
55 #include "gromacs/commandline/cmdlinemodulemanager.h"
56 #include "gromacs/commandline/cmdlineparser.h"
57 #include "gromacs/options/options.h"
58 #include "gromacs/selection/selectioncollection.h"
59 #include "gromacs/selection/selectionoptionmanager.h"
60 #include "gromacs/trajectoryanalysis/analysismodule.h"
61 #include "gromacs/trajectoryanalysis/analysissettings.h"
62 #include "gromacs/trajectoryanalysis/runnercommon.h"
63 #include "gromacs/utility/exceptions.h"
64 #include "gromacs/utility/file.h"
65 #include "gromacs/utility/gmxassert.h"
66 #include "gromacs/utility/programinfo.h"
71 /********************************************************************
72 * TrajectoryAnalysisCommandLineRunner::Impl
75 class TrajectoryAnalysisCommandLineRunner::Impl
78 class RunnerCommandLineModule;
80 Impl(TrajectoryAnalysisModule *module);
83 void parseOptions(TrajectoryAnalysisSettings *settings,
84 TrajectoryAnalysisRunnerCommon *common,
85 SelectionCollection *selections,
86 int *argc, char *argv[]);
88 TrajectoryAnalysisModule *module_;
89 bool bUseDefaultGroups_;
94 TrajectoryAnalysisCommandLineRunner::Impl::Impl(
95 TrajectoryAnalysisModule *module)
96 : module_(module), bUseDefaultGroups_(true), debugLevel_(0)
101 TrajectoryAnalysisCommandLineRunner::Impl::~Impl()
107 TrajectoryAnalysisCommandLineRunner::Impl::parseOptions(
108 TrajectoryAnalysisSettings *settings,
109 TrajectoryAnalysisRunnerCommon *common,
110 SelectionCollection *selections,
111 int *argc, char *argv[])
113 Options options(NULL, NULL);
114 Options moduleOptions(module_->name(), module_->description());
115 Options commonOptions("common", "Common analysis control");
116 Options selectionOptions("selection", "Common selection control");
117 module_->initOptions(&moduleOptions, settings);
118 common->initOptions(&commonOptions);
119 selections->initOptions(&selectionOptions);
121 options.addSubSection(&commonOptions);
122 options.addSubSection(&selectionOptions);
123 options.addSubSection(&moduleOptions);
125 SelectionOptionManager seloptManager(selections);
126 setManagerForSelectionOptions(&options, &seloptManager);
129 CommandLineParser parser(&options);
130 // TODO: Print the help if user provides an invalid option?
131 // Or just add a message advising the user to invoke the help?
132 parser.parse(argc, argv);
133 common->scaleTimeOptions(&options);
137 common->optionsFinished(&commonOptions);
138 module_->optionsFinished(&moduleOptions, settings);
140 common->initIndexGroups(selections, bUseDefaultGroups_);
142 // TODO: Check whether the input is a pipe.
143 const bool bInteractive = true;
144 seloptManager.parseRequestedFromStdin(bInteractive);
145 common->doneIndexGroups(selections);
147 common->initTopology(selections);
148 selections->compile();
152 /********************************************************************
153 * TrajectoryAnalysisCommandLineRunner
156 TrajectoryAnalysisCommandLineRunner::TrajectoryAnalysisCommandLineRunner(
157 TrajectoryAnalysisModule *module)
158 : impl_(new Impl(module))
163 TrajectoryAnalysisCommandLineRunner::~TrajectoryAnalysisCommandLineRunner()
169 TrajectoryAnalysisCommandLineRunner::setUseDefaultGroups(bool bUseDefaults)
171 impl_->bUseDefaultGroups_ = bUseDefaults;
176 TrajectoryAnalysisCommandLineRunner::setSelectionDebugLevel(int debuglevel)
178 impl_->debugLevel_ = debuglevel;
183 TrajectoryAnalysisCommandLineRunner::run(int argc, char *argv[])
185 TrajectoryAnalysisModule *module = impl_->module_;
187 SelectionCollection selections;
188 selections.setDebugLevel(impl_->debugLevel_);
190 TrajectoryAnalysisSettings settings;
191 TrajectoryAnalysisRunnerCommon common(&settings);
193 impl_->parseOptions(&settings, &common, &selections, &argc, argv);
195 const TopologyInformation &topology = common.topologyInformation();
196 module->initAnalysis(settings, topology);
199 common.initFirstFrame();
200 module->initAfterFirstFrame(common.frame());
203 t_pbc *ppbc = settings.hasPBC() ? &pbc : NULL;
206 AnalysisDataParallelOptions dataOptions;
207 TrajectoryAnalysisModuleDataPointer pdata(
208 module->startFrames(dataOptions, selections));
212 t_trxframe &frame = common.frame();
215 set_pbc(ppbc, topology.ePBC(), frame.box);
218 selections.evaluate(&frame, ppbc);
219 module->analyzeFrame(nframes, frame, ppbc, pdata.get());
223 while (common.readNextFrame());
224 module->finishFrames(pdata.get());
225 if (pdata.get() != NULL)
231 if (common.hasTrajectory())
233 fprintf(stderr, "Analyzed %d frames, last time %.3f\n",
234 nframes, common.frame().time);
238 fprintf(stderr, "Analyzed topology coordinates\n");
241 // Restore the maximal groups for dynamic selections.
242 selections.evaluateFinal(nframes);
244 module->finishAnalysis(nframes);
245 module->writeOutput();
252 TrajectoryAnalysisCommandLineRunner::writeHelp(const CommandLineHelpContext &context)
254 // TODO: This method duplicates some code from run().
255 // See how to best refactor it to share the common code.
256 SelectionCollection selections;
257 TrajectoryAnalysisSettings settings;
258 TrajectoryAnalysisRunnerCommon common(&settings);
260 Options options(NULL, NULL);
261 Options moduleOptions(impl_->module_->name(), impl_->module_->description());
262 Options commonOptions("common", "Common analysis control");
263 Options selectionOptions("selection", "Common selection control");
265 impl_->module_->initOptions(&moduleOptions, &settings);
266 common.initOptions(&commonOptions);
267 selections.initOptions(&selectionOptions);
269 options.addSubSection(&commonOptions);
270 options.addSubSection(&selectionOptions);
271 options.addSubSection(&moduleOptions);
273 SelectionOptionManager seloptManager(&selections);
274 setManagerForSelectionOptions(&options, &seloptManager);
276 CommandLineHelpWriter(options)
277 .setShowDescriptions(true)
278 .setTimeUnitString(settings.timeUnitManager().timeUnitAsString())
284 * Command line module for a trajectory analysis module.
286 * \ingroup module_trajectoryanalysis
288 class TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule
289 : public CommandLineModuleInterface
293 * Constructs a module.
295 * \param[in] name Name for the module.
296 * \param[in] description One-line description for the module.
297 * \param[in] factory Factory method to create the analysis module.
299 * Does not throw. This is important for correct implementation of
302 RunnerCommandLineModule(const char *name, const char *description,
303 ModuleFactoryMethod factory)
304 : name_(name), description_(description), factory_(factory)
308 virtual const char *name() const { return name_; }
309 virtual const char *shortDescription() const { return description_; };
311 virtual int run(int argc, char *argv[]);
312 virtual void writeHelp(const CommandLineHelpContext &context) const;
316 const char *description_;
317 ModuleFactoryMethod factory_;
319 GMX_DISALLOW_COPY_AND_ASSIGN(RunnerCommandLineModule);
322 int TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule::run(
323 int argc, char *argv[])
325 TrajectoryAnalysisModulePointer module(factory_());
326 TrajectoryAnalysisCommandLineRunner runner(module.get());
327 return runner.run(argc, argv);
330 void TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule::writeHelp(
331 const CommandLineHelpContext &context) const
333 TrajectoryAnalysisModulePointer module(factory_());
334 TrajectoryAnalysisCommandLineRunner runner(module.get());
335 runner.writeHelp(context);
340 TrajectoryAnalysisCommandLineRunner::runAsMain(
341 int argc, char *argv[], ModuleFactoryMethod factory)
343 Impl::RunnerCommandLineModule module(NULL, NULL, factory);
344 return CommandLineModuleManager::runAsMainSingleModule(argc, argv, &module);
349 TrajectoryAnalysisCommandLineRunner::registerModule(
350 CommandLineModuleManager *manager, const char *name,
351 const char *description, ModuleFactoryMethod factory)
353 CommandLineModulePointer module(
354 new Impl::RunnerCommandLineModule(name, description, factory));
355 manager->addModule(move(module));