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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::setColumnCount(int ncol)
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");
86 AbstractAnalysisData::setColumnCount(ncol);
91 AnalysisData::setMultipoint(bool bMultipoint)
93 GMX_RELEASE_ASSERT(impl_->handles_.empty(),
94 "Cannot change data type after creating handles");
95 AbstractAnalysisData::setMultipoint(bMultipoint);
96 impl_->storage_.setMultipoint(bMultipoint);
101 AnalysisData::startData(const AnalysisDataParallelOptions &opt)
103 GMX_RELEASE_ASSERT(impl_->handles_.size() < static_cast<unsigned>(opt.parallelizationFactor()),
104 "Too many calls to startData() compared to provided options");
105 if (impl_->handles_.empty())
108 impl_->storage_.setParallelOptions(opt);
109 impl_->storage_.startDataStorage(this);
111 else if (isMultipoint())
113 GMX_THROW(NotImplementedError("Parallelism not supported for multipoint data"));
116 Impl::HandlePointer handle(new internal::AnalysisDataHandleImpl(this));
117 impl_->handles_.push_back(move(handle));
118 return AnalysisDataHandle(impl_->handles_.back().get());
123 AnalysisData::finishData(AnalysisDataHandle handle)
125 Impl::HandleList::iterator i;
127 for (i = impl_->handles_.begin(); i != impl_->handles_.end(); ++i)
129 if (i->get() == handle.impl_)
134 GMX_RELEASE_ASSERT(i != impl_->handles_.end(),
135 "finishData() called for an unknown handle");
137 impl_->handles_.erase(i);
139 if (impl_->handles_.empty())
147 AnalysisData::tryGetDataFrameInternal(int index) const
149 return impl_->storage_.tryGetDataFrame(index);
154 AnalysisData::requestStorageInternal(int nframes)
156 return impl_->storage_.requestStorage(nframes);
160 /********************************************************************
161 * AnalysisDataHandleImpl
164 internal::AnalysisDataHandleImpl::AnalysisDataHandleImpl(AnalysisData *data)
165 : data_(*data), currentFrame_(NULL)
170 /********************************************************************
174 AnalysisDataHandle::AnalysisDataHandle()
180 AnalysisDataHandle::AnalysisDataHandle(internal::AnalysisDataHandleImpl *impl)
187 AnalysisDataHandle::startFrame(int index, real x, real dx)
189 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
190 GMX_RELEASE_ASSERT(impl_->currentFrame_ == NULL,
191 "startFrame() called twice without calling finishFrame()");
192 impl_->currentFrame_ =
193 &impl_->data_.impl_->storage_.startFrame(index, x, dx);
198 AnalysisDataHandle::setPoint(int col, real y, real dy, bool present)
200 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
201 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
202 "setPoint() called without calling startFrame()");
203 impl_->currentFrame_->setValue(col, y, dy, present);
208 AnalysisDataHandle::setPoints(int firstcol, int n, const real *y)
210 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
211 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
212 "setPoints() called without calling startFrame()");
213 for (int i = 0; i < n; ++i)
215 impl_->currentFrame_->setValue(firstcol + i, y[i]);
221 AnalysisDataHandle::finishPointSet()
223 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
224 GMX_RELEASE_ASSERT(impl_->data_.isMultipoint(),
225 "finishPointSet() called for non-multipoint data");
226 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
227 "finishPointSet() called without calling startFrame()");
228 impl_->currentFrame_->finishPointSet();
233 AnalysisDataHandle::finishFrame()
235 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
236 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
237 "finishFrame() called without calling startFrame()");
238 int index = impl_->currentFrame_->frameIndex();
239 impl_->currentFrame_ = NULL;
240 impl_->data_.impl_->storage_.finishFrame(index);
245 AnalysisDataHandle::finishData()
247 GMX_RELEASE_ASSERT(impl_ != NULL, "Invalid data handle used");
248 // Deletes the implementation pointer.
249 impl_->data_.finishData(*this);