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33 * Implements classes in analysisdata.h.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
36 * \ingroup module_analysisdata
38 #include "gromacs/analysisdata/analysisdata.h"
40 #include "gromacs/analysisdata/dataframe.h"
41 #include "gromacs/analysisdata/datastorage.h"
42 #include "gromacs/analysisdata/paralleloptions.h"
43 #include "gromacs/fatalerror/exceptions.h"
44 #include "gromacs/fatalerror/gmxassert.h"
46 #include "analysisdata-impl.h"
51 /********************************************************************
55 AnalysisData::Impl::Impl()
60 AnalysisData::Impl::~Impl()
65 /********************************************************************
69 AnalysisData::AnalysisData()
75 AnalysisData::~AnalysisData()
81 AnalysisData::setColumns(int ncol, bool multipoint)
83 GMX_RELEASE_ASSERT(ncol > 0, "Number of columns must be positive");
84 GMX_RELEASE_ASSERT(impl_->handles_.empty(),
85 "Cannot change data dimensionality after creating handles");
87 setMultipoint(multipoint);
88 impl_->storage_.setMultipoint(multipoint);
93 AnalysisData::startData(const AnalysisDataParallelOptions &opt)
95 GMX_RELEASE_ASSERT(impl_->handles_.size() < static_cast<unsigned>(opt.parallelizationFactor()),
96 "Too many calls to startData() compared to provided options");
97 if (impl_->handles_.empty())
100 impl_->storage_.setParallelOptions(opt);
101 impl_->storage_.startDataStorage(this);
103 else if (isMultipoint())
105 GMX_THROW(NotImplementedError("Parallelism not supported for multipoint data"));
108 Impl::HandlePointer handle(new AnalysisDataHandle(this));
109 impl_->handles_.push_back(move(handle));
110 return impl_->handles_.back().get();
115 AnalysisData::finishData(AnalysisDataHandle *handle)
117 Impl::HandleList::iterator i;
119 for (i = impl_->handles_.begin(); i != impl_->handles_.end(); ++i)
121 if (i->get() == handle)
126 GMX_RELEASE_ASSERT(i != impl_->handles_.end(),
127 "finishData() called for an unknown handle");
129 impl_->handles_.erase(i);
131 if (impl_->handles_.empty())
139 AnalysisData::tryGetDataFrameInternal(int index) const
141 return impl_->storage_.tryGetDataFrame(index);
146 AnalysisData::requestStorageInternal(int nframes)
148 return impl_->storage_.requestStorage(nframes);
152 /********************************************************************
153 * AnalysisDataHandle::Impl
156 AnalysisDataHandle::Impl::Impl(AnalysisData *data)
157 : data_(*data), currentFrame_(NULL)
162 /********************************************************************
166 AnalysisDataHandle::AnalysisDataHandle(AnalysisData *data)
167 : impl_(new Impl(data))
172 AnalysisDataHandle::~AnalysisDataHandle()
178 AnalysisDataHandle::startFrame(int index, real x, real dx)
180 GMX_RELEASE_ASSERT(impl_->currentFrame_ == NULL,
181 "startFrame() called twice without calling finishFrame()");
182 impl_->currentFrame_ =
183 &impl_->data_.impl_->storage_.startFrame(index, x, dx);
188 AnalysisDataHandle::setPoint(int col, real y, real dy, bool present)
190 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
191 "setPoint() called without calling startFrame()");
192 impl_->currentFrame_->setValue(col, y, dy, present);
197 AnalysisDataHandle::setPoints(int firstcol, int n, const real *y)
199 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
200 "setPoints() called without calling startFrame()");
201 for (int i = 0; i < n; ++i)
203 impl_->currentFrame_->setValue(firstcol + i, y[i]);
209 AnalysisDataHandle::finishPointSet()
211 GMX_RELEASE_ASSERT(impl_->data_.isMultipoint(),
212 "finishPointSet() called for non-multipoint data");
213 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
214 "finishPointSet() called without calling startFrame()");
215 impl_->currentFrame_->finishPointSet();
220 AnalysisDataHandle::finishFrame()
222 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
223 "finishFrame() called without calling startFrame()");
224 int index = impl_->currentFrame_->frameIndex();
225 impl_->currentFrame_ = NULL;
226 impl_->data_.impl_->storage_.finishFrame(index);
231 AnalysisDataHandle::finishData()
234 impl_->data_.finishData(this);