/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2010,2011,2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2010,2011,2012,2013,2014,2015, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "gromacs/selection/selectionoptionmanager.h"
#include "gromacs/trajectoryanalysis/analysismodule.h"
#include "gromacs/trajectoryanalysis/analysissettings.h"
-#include "gromacs/trajectoryanalysis/runnercommon.h"
#include "gromacs/utility/exceptions.h"
-#include "gromacs/utility/file.h"
+#include "gromacs/utility/filestream.h"
#include "gromacs/utility/gmxassert.h"
+#include "runnercommon.h"
+
namespace gmx
{
void parseOptions(TrajectoryAnalysisSettings *settings,
TrajectoryAnalysisRunnerCommon *common,
SelectionCollection *selections,
- int *argc, char *argv[]);
+ int *argc, char *argv[], bool full = true);
TrajectoryAnalysisModule *module_;
bool bUseDefaultGroups_;
TrajectoryAnalysisSettings *settings,
TrajectoryAnalysisRunnerCommon *common,
SelectionCollection *selections,
- int *argc, char *argv[])
+ int *argc, char *argv[], bool full)
{
FileNameOptionManager fileoptManager;
SelectionOptionManager seloptManager(selections);
Options options(NULL, NULL);
- Options moduleOptions(module_->name(), module_->description());
- Options commonOptions("common", "Common analysis control");
- Options selectionOptions("selection", "Common selection control");
+ IOptionsContainer &commonOptions = options.addGroup();
+ IOptionsContainer &moduleOptions = options.addGroup();
options.addManager(&fileoptManager);
options.addManager(&seloptManager);
- options.addSubSection(&commonOptions);
- options.addSubSection(&selectionOptions);
- options.addSubSection(&moduleOptions);
module_->initOptions(&moduleOptions, settings);
- common->initOptions(&commonOptions);
- selections->initOptions(&selectionOptions);
+ if (full)
+ {
+ common->initOptions(&commonOptions);
+ }
+ selections->initOptions(&commonOptions);
{
CommandLineParser parser(&options);
options.finish();
}
- common->optionsFinished(&commonOptions);
- module_->optionsFinished(&moduleOptions, settings);
+ if (full)
+ {
+ common->optionsFinished();
+ }
+ module_->optionsFinished(settings);
common->initIndexGroups(selections, bUseDefaultGroups_);
- const bool bInteractive = File::standardInput().isInteractive();
+ const bool bInteractive = StandardInputStream::instance().isInteractive();
seloptManager.parseRequestedFromStdin(bInteractive);
- common->doneIndexGroups(selections);
+ common->doneIndexGroups(selections);
common->initTopology(selections);
+
selections->compile();
}
const TopologyInformation &topology = common.topologyInformation();
module->initAnalysis(settings, topology);
+ TrajectoryAnalysisModule::Batch batch = module->getBatch();
+ std::vector<SelectionCollection*> batchSelections;
+ std::vector<Impl*> impls;
+ for (size_t i = 0; i < batch.size(); i++)
+ {
+ TrajectoryAnalysisModule *bmodule = batch[i];
+ batchSelections.push_back(new SelectionCollection());
+ impls.push_back(new Impl(bmodule));
+ std::vector<char*> modArgv = module->getArgv(i);
+ int modArgc = modArgv.size();
+ impls.back()->parseOptions(&settings, &common, batchSelections.back(), &modArgc, modArgv.data(), false);
+
+ batch[i]->initAnalysis(settings, topology);
+ }
+
// Load first frame.
common.initFirstFrame();
module->initAfterFirstFrame(settings, common.frame());
AnalysisDataParallelOptions dataOptions;
TrajectoryAnalysisModuleDataPointer pdata(
module->startFrames(dataOptions, selections));
+
+ std::vector<AnalysisDataParallelOptions> batchOptions;
+ std::vector<TrajectoryAnalysisModuleDataPointer> batchDataPointers;
+ for (size_t i = 0; i < batch.size(); i++)
+ {
+ batch[i]->initAfterFirstFrame(settings, common.frame());
+
+ batchOptions.push_back(AnalysisDataParallelOptions());
+ batchDataPointers.push_back(batch[i]->startFrames(
+ batchOptions.back(), *batchSelections[i]));
+ }
+
do
{
common.initFrame();
set_pbc(ppbc, topology.ePBC(), frame.box);
}
+ for (size_t i = 0; i < batch.size(); i++)
+ {
+ batchSelections[i]->evaluate(&frame, ppbc);
+ batch[i]->analyzeFrame(nframes, frame, ppbc, batchDataPointers[i].get());
+ batch[i]->finishFrameSerial(nframes);
+ }
selections.evaluate(&frame, ppbc);
module->analyzeFrame(nframes, frame, ppbc, pdata.get());
+ module->finishFrameSerial(nframes);
- nframes++;
+ ++nframes;
}
while (common.readNextFrame());
+ for (size_t i = 0; i < batch.size(); i++)
+ {
+ batch[i]->finishFrames(batchDataPointers[i].get());
+ if (batchDataPointers[i].get() != NULL)
+ {
+ batchDataPointers[i]->finish();
+ }
+ batchDataPointers[i].reset();
+ }
+
module->finishFrames(pdata.get());
if (pdata.get() != NULL)
{
}
// Restore the maximal groups for dynamic selections.
+ for (size_t i = 0; i < batch.size(); i++)
+ {
+ batchSelections[i]->evaluateFinal(nframes);
+ batch[i]->finishAnalysis(nframes);
+ batch[i]->writeOutput();
+
+ delete batchSelections[i];
+ delete impls[i];
+ }
+
selections.evaluateFinal(nframes);
module->finishAnalysis(nframes);
SelectionOptionManager seloptManager(&selections);
Options options(NULL, NULL);
- Options moduleOptions(impl_->module_->name(), impl_->module_->description());
- Options commonOptions("common", "Common analysis control");
- Options selectionOptions("selection", "Common selection control");
options.addManager(&seloptManager);
- options.addSubSection(&commonOptions);
- options.addSubSection(&selectionOptions);
- options.addSubSection(&moduleOptions);
+ IOptionsContainer &commonOptions = options.addGroup();
+ IOptionsContainer &moduleOptions = options.addGroup();
impl_->module_->initOptions(&moduleOptions, &settings);
common.initOptions(&commonOptions);
- selections.initOptions(&selectionOptions);
+ selections.initOptions(&commonOptions);
CommandLineHelpWriter(options)
- .setShowDescriptions(true)
+ .setHelpText(settings.helpText())
.setTimeUnitString(settings.timeUnitManager().timeUnitAsString())
.writeHelp(context);
}
* \ingroup module_trajectoryanalysis
*/
class TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule
- : public CommandLineModuleInterface
+ : public ICommandLineModule
{
public:
/*! \brief
*/
RunnerCommandLineModule(const char *name, const char *description,
ModuleFactoryMethod factory)
- : name_(name), description_(description), factory_(factory)
+ : name_(name), description_(description), hasFunction_(true), factory_(factory), functor_(NULL)
+ {
+ }
+
+ /*! \brief
+ * Overloaded constructor accepting a functor instead of function pointer.
+ */
+ RunnerCommandLineModule(const char *name, const char *description,
+ ModuleFactoryFunctor *factory)
+ : name_(name), description_(description), hasFunction_(false), factory_(NULL), functor_(factory)
{
}
private:
const char *name_;
const char *description_;
+ bool hasFunction_;
ModuleFactoryMethod factory_;
+ ModuleFactoryFunctor *functor_;
GMX_DISALLOW_COPY_AND_ASSIGN(RunnerCommandLineModule);
};
int TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule::run(
int argc, char *argv[])
{
- TrajectoryAnalysisModulePointer module(factory_());
+ TrajectoryAnalysisModulePointer module(hasFunction_ ? factory_() : (*functor_)());
TrajectoryAnalysisCommandLineRunner runner(module.get());
return runner.run(argc, argv);
}
void TrajectoryAnalysisCommandLineRunner::Impl::RunnerCommandLineModule::writeHelp(
const CommandLineHelpContext &context) const
{
- TrajectoryAnalysisModulePointer module(factory_());
+ TrajectoryAnalysisModulePointer module(hasFunction_ ? factory_() : (*functor_)());
TrajectoryAnalysisCommandLineRunner runner(module.get());
runner.writeHelp(context);
}
return CommandLineModuleManager::runAsMainSingleModule(argc, argv, &module);
}
+// static
+int
+TrajectoryAnalysisCommandLineRunner::runAsMain(
+ int argc, char *argv[], ModuleFactoryFunctor *factory)
+{
+ Impl::RunnerCommandLineModule module(NULL, NULL, factory);
+ return CommandLineModuleManager::runAsMainSingleModule(argc, argv, &module);
+}
+
// static
void
TrajectoryAnalysisCommandLineRunner::registerModule(
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff