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37 * Implements classes in analysisdata.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_analysisdata
42 #include "gromacs/analysisdata/analysisdata.h"
44 #include "gromacs/analysisdata/dataframe.h"
45 #include "gromacs/analysisdata/datastorage.h"
46 #include "gromacs/analysisdata/paralleloptions.h"
47 #include "gromacs/utility/exceptions.h"
48 #include "gromacs/utility/gmxassert.h"
49 #include "gromacs/utility/uniqueptr.h"
54 /********************************************************************
55 * AnalysisDataHandleImpl
62 * Private implementation class for AnalysisDataHandle.
64 * \ingroup module_analysisdata
66 class AnalysisDataHandleImpl
69 //! Creates a handle associated with the given data object.
70 explicit AnalysisDataHandleImpl(AnalysisData *data)
71 : data_(*data), currentFrame_(NULL)
75 //! The data object that this handle belongs to.
77 //! Current storage frame object, or NULL if no current frame.
78 AnalysisDataStorageFrame *currentFrame_;
81 } // namespace internal
83 /********************************************************************
88 * Private implementation class for AnalysisData.
90 * \ingroup module_analysisdata
92 class AnalysisData::Impl
95 //! Smart pointer type to manage a data handle implementation.
96 typedef gmx_unique_ptr<internal::AnalysisDataHandleImpl>::type
98 //! Shorthand for a list of data handles.
99 typedef std::vector<HandlePointer> HandleList;
101 //! Storage implementation.
102 AnalysisDataStorage storage_;
104 * List of handles for this data object.
106 * Note that AnalysisDataHandle objects also contain (raw) pointers
112 /********************************************************************
116 AnalysisData::AnalysisData()
122 AnalysisData::~AnalysisData()
128 AnalysisData::setColumnCount(int ncol)
130 GMX_RELEASE_ASSERT(ncol > 0, "Number of columns must be positive");
131 GMX_RELEASE_ASSERT(impl_->handles_.empty(),
132 "Cannot change data dimensionality after creating handles");
133 AbstractAnalysisData::setColumnCount(ncol);
138 AnalysisData::setMultipoint(bool bMultipoint)
140 GMX_RELEASE_ASSERT(impl_->handles_.empty(),
141 "Cannot change data type after creating handles");
142 AbstractAnalysisData::setMultipoint(bMultipoint);
143 impl_->storage_.setMultipoint(bMultipoint);
148 AnalysisData::startData(const AnalysisDataParallelOptions &opt)
150 GMX_RELEASE_ASSERT(impl_->handles_.size() < static_cast<unsigned>(opt.parallelizationFactor()),
151 "Too many calls to startData() compared to provided options");
152 if (impl_->handles_.empty())
155 impl_->storage_.setParallelOptions(opt);
156 impl_->storage_.startDataStorage(this);
158 else if (isMultipoint())
160 GMX_THROW(NotImplementedError("Parallelism not supported for multipoint data"));
163 Impl::HandlePointer handle(new internal::AnalysisDataHandleImpl(this));
164 impl_->handles_.push_back(move(handle));
165 return AnalysisDataHandle(impl_->handles_.back().get());
170 AnalysisData::finishData(AnalysisDataHandle handle)
172 Impl::HandleList::iterator i;
174 for (i = impl_->handles_.begin(); i != impl_->handles_.end(); ++i)
176 if (i->get() == handle.impl_)
181 GMX_RELEASE_ASSERT(i != impl_->handles_.end(),
182 "finishData() called for an unknown handle");
184 impl_->handles_.erase(i);
186 if (impl_->handles_.empty())
194 AnalysisData::tryGetDataFrameInternal(int index) const
196 return impl_->storage_.tryGetDataFrame(index);
201 AnalysisData::requestStorageInternal(int nframes)
203 return impl_->storage_.requestStorage(nframes);
207 /********************************************************************
211 AnalysisDataHandle::AnalysisDataHandle()
217 AnalysisDataHandle::AnalysisDataHandle(internal::AnalysisDataHandleImpl *impl)
224 AnalysisDataHandle::startFrame(int index, real x, real dx)
226 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
227 GMX_RELEASE_ASSERT(impl_->currentFrame_ == NULL,
228 "startFrame() called twice without calling finishFrame()");
229 impl_->currentFrame_ =
230 &impl_->data_.impl_->storage_.startFrame(index, x, dx);
235 AnalysisDataHandle::setPoint(int column, real value, bool bPresent)
237 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
238 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
239 "setPoint() called without calling startFrame()");
240 impl_->currentFrame_->setValue(column, value, bPresent);
245 AnalysisDataHandle::setPoint(int column, real value, real error, bool bPresent)
247 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
248 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
249 "setPoint() called without calling startFrame()");
250 impl_->currentFrame_->setValue(column, value, error, bPresent);
255 AnalysisDataHandle::setPoints(int firstColumn, int count, const real *values)
257 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
258 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
259 "setPoints() called without calling startFrame()");
260 for (int i = 0; i < count; ++i)
262 impl_->currentFrame_->setValue(firstColumn + i, values[i]);
268 AnalysisDataHandle::finishPointSet()
270 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
271 GMX_RELEASE_ASSERT(impl_->data_.isMultipoint(),
272 "finishPointSet() called for non-multipoint data");
273 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
274 "finishPointSet() called without calling startFrame()");
275 impl_->currentFrame_->finishPointSet();
280 AnalysisDataHandle::finishFrame()
282 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
283 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
284 "finishFrame() called without calling startFrame()");
285 AnalysisDataStorageFrame *frame = impl_->currentFrame_;
286 impl_->currentFrame_ = NULL;
287 frame->finishFrame();
292 AnalysisDataHandle::finishData()
294 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
295 // Deletes the implementation pointer.
296 impl_->data_.finishData(*this);