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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 bool parseOptions(TrajectoryAnalysisSettings *settings,
84 TrajectoryAnalysisRunnerCommon *common,
85 SelectionCollection *selections,
86 int *argc, char *argv[]);
88 TrajectoryAnalysisModule *module_;
93 TrajectoryAnalysisCommandLineRunner::Impl::Impl(
94 TrajectoryAnalysisModule *module)
95 : module_(module), debugLevel_(0)
100 TrajectoryAnalysisCommandLineRunner::Impl::~Impl()
106 TrajectoryAnalysisCommandLineRunner::Impl::parseOptions(
107 TrajectoryAnalysisSettings *settings,
108 TrajectoryAnalysisRunnerCommon *common,
109 SelectionCollection *selections,
110 int *argc, char *argv[])
112 Options options(NULL, NULL);
113 Options moduleOptions(module_->name(), module_->description());
114 Options commonOptions("common", "Common analysis control");
115 Options selectionOptions("selection", "Common selection control");
116 module_->initOptions(&moduleOptions, settings);
117 common->initOptions(&commonOptions);
118 selections->initOptions(&selectionOptions);
120 options.addSubSection(&commonOptions);
121 options.addSubSection(&selectionOptions);
122 options.addSubSection(&moduleOptions);
124 SelectionOptionManager seloptManager(selections);
125 setManagerForSelectionOptions(&options, &seloptManager);
128 CommandLineParser parser(&options);
129 // TODO: Print the help if user provides an invalid option?
130 // Or just add a message advising the user to invoke the help?
131 parser.parse(argc, argv);
132 common->scaleTimeOptions(&options);
136 common->optionsFinished(&commonOptions);
137 module_->optionsFinished(&moduleOptions, settings);
139 common->initIndexGroups(selections);
141 // TODO: Check whether the input is a pipe.
142 bool bInteractive = true;
143 seloptManager.parseRequestedFromStdin(bInteractive);
144 common->doneIndexGroups(selections);
150 /********************************************************************
151 * TrajectoryAnalysisCommandLineRunner
154 TrajectoryAnalysisCommandLineRunner::TrajectoryAnalysisCommandLineRunner(
155 TrajectoryAnalysisModule *module)
156 : impl_(new Impl(module))
161 TrajectoryAnalysisCommandLineRunner::~TrajectoryAnalysisCommandLineRunner()
167 TrajectoryAnalysisCommandLineRunner::setSelectionDebugLevel(int debuglevel)
169 impl_->debugLevel_ = debuglevel;
174 TrajectoryAnalysisCommandLineRunner::run(int argc, char *argv[])
176 TrajectoryAnalysisModule *module = impl_->module_;
178 SelectionCollection selections;
179 selections.setDebugLevel(impl_->debugLevel_);
181 TrajectoryAnalysisSettings settings;
182 TrajectoryAnalysisRunnerCommon common(&settings);
184 if (!impl_->parseOptions(&settings, &common, &selections, &argc, argv))
189 common.initTopology(&selections);
190 selections.compile();
192 const TopologyInformation &topology = common.topologyInformation();
193 module->initAnalysis(settings, topology);
196 common.initFirstFrame();
197 module->initAfterFirstFrame(common.frame());
200 t_pbc *ppbc = settings.hasPBC() ? &pbc : NULL;
203 AnalysisDataParallelOptions dataOptions;
204 TrajectoryAnalysisModuleDataPointer pdata(
205 module->startFrames(dataOptions, selections));
209 t_trxframe &frame = common.frame();
212 set_pbc(ppbc, topology.ePBC(), frame.box);
215 selections.evaluate(&frame, ppbc);
216 module->analyzeFrame(nframes, frame, ppbc, pdata.get());
220 while (common.readNextFrame());
221 module->finishFrames(pdata.get());
222 if (pdata.get() != NULL)
228 if (common.hasTrajectory())
230 fprintf(stderr, "Analyzed %d frames, last time %.3f\n",
231 nframes, common.frame().time);
235 fprintf(stderr, "Analyzed topology coordinates\n");
238 // Restore the maximal groups for dynamic selections.
239 selections.evaluateFinal(nframes);
241 module->finishAnalysis(nframes);
242 module->writeOutput();
249 TrajectoryAnalysisCommandLineRunner::writeHelp(const CommandLineHelpContext &context)
251 // TODO: This method duplicates some code from run().
252 // See how to best refactor it to share the common code.
253 SelectionCollection selections;
254 TrajectoryAnalysisSettings settings;
255 TrajectoryAnalysisRunnerCommon common(&settings);
257 Options options(NULL, NULL);
258 Options moduleOptions(impl_->module_->name(), impl_->module_->description());
259 Options commonOptions("common", "Common analysis control");
260 Options selectionOptions("selection", "Common selection control");
262 impl_->module_->initOptions(&moduleOptions, &settings);
263 common.initOptions(&commonOptions);
264 selections.initOptions(&selectionOptions);
266 options.addSubSection(&commonOptions);
267 options.addSubSection(&selectionOptions);
268 options.addSubSection(&moduleOptions);
270 SelectionOptionManager seloptManager(&selections);
271 setManagerForSelectionOptions(&options, &seloptManager);
273 CommandLineHelpWriter(options)
274 .setShowDescriptions(true)
275 .setTimeUnitString(settings.timeUnitManager().timeUnitAsString())
281 * Command line module for a trajectory analysis module.
283 * \ingroup module_trajectoryanalysis
285 class TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule
286 : public CommandLineModuleInterface
290 * Constructs a module.
292 * \param[in] name Name for the module.
293 * \param[in] description One-line description for the module.
294 * \param[in] factory Factory method to create the analysis module.
296 * Does not throw. This is important for correct implementation of
299 RunnerCommandLineModule(const char *name, const char *description,
300 ModuleFactoryMethod factory)
301 : name_(name), description_(description), factory_(factory)
305 virtual const char *name() const { return name_; }
306 virtual const char *shortDescription() const { return description_; };
308 virtual int run(int argc, char *argv[]);
309 virtual void writeHelp(const CommandLineHelpContext &context) const;
313 const char *description_;
314 ModuleFactoryMethod factory_;
316 GMX_DISALLOW_COPY_AND_ASSIGN(RunnerCommandLineModule);
319 int TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule::run(
320 int argc, char *argv[])
322 TrajectoryAnalysisModulePointer module(factory_());
323 TrajectoryAnalysisCommandLineRunner runner(module.get());
324 return runner.run(argc, argv);
327 void TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule::writeHelp(
328 const CommandLineHelpContext &context) const
330 // TODO: Implement #969.
331 if (context.writerContext().outputFormat() != eHelpOutputFormat_Console)
335 TrajectoryAnalysisModulePointer module(factory_());
336 TrajectoryAnalysisCommandLineRunner runner(module.get());
337 runner.writeHelp(context);
342 TrajectoryAnalysisCommandLineRunner::runAsMain(
343 int argc, char *argv[], ModuleFactoryMethod factory)
345 Impl::RunnerCommandLineModule module(NULL, NULL, factory);
346 return CommandLineModuleManager::runAsMainSingleModule(argc, argv, &module);
351 TrajectoryAnalysisCommandLineRunner::registerModule(
352 CommandLineModuleManager *manager, const char *name,
353 const char *description, ModuleFactoryMethod factory)
355 CommandLineModulePointer module(
356 new Impl::RunnerCommandLineModule(name, description, factory));
357 manager->addModule(move(module));