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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"
43 #include "gromacs/analysisdata/dataframe.h"
44 #include "gromacs/analysisdata/datastorage.h"
45 #include "gromacs/analysisdata/paralleloptions.h"
46 #include "gromacs/fatalerror/exceptions.h"
47 #include "gromacs/fatalerror/gmxassert.h"
49 #include "analysisdata-impl.h"
54 /********************************************************************
58 AnalysisData::Impl::Impl()
63 AnalysisData::Impl::~Impl()
65 HandleList::const_iterator i;
66 for (i = handles_.begin(); i != handles_.end(); ++i)
73 /********************************************************************
77 AnalysisData::AnalysisData()
83 AnalysisData::~AnalysisData()
90 AnalysisData::setColumns(int ncol, bool multipoint)
92 GMX_RELEASE_ASSERT(ncol > 0, "Number of columns must be positive");
93 GMX_RELEASE_ASSERT(impl_->handles_.empty(),
94 "Cannot change data dimensionality after creating handles");
96 setMultipoint(multipoint);
97 impl_->storage_.setMultipoint(multipoint);
102 AnalysisData::startData(const AnalysisDataParallelOptions &opt)
104 GMX_RELEASE_ASSERT(impl_->handles_.size() < static_cast<unsigned>(opt.parallelizationFactor()),
105 "Too many calls to startData() compared to provided options");
106 if (impl_->handles_.empty())
109 impl_->storage_.setParallelOptions(opt);
110 impl_->storage_.startDataStorage(this);
112 else if (isMultipoint())
114 GMX_THROW(NotImplementedError("Parallelism not supported for multipoint data"));
117 std::auto_ptr<AnalysisDataHandle> handle(new AnalysisDataHandle(this));
118 impl_->handles_.push_back(handle.get());
119 return handle.release();
124 AnalysisData::finishData(AnalysisDataHandle *handle)
126 Impl::HandleList::iterator i;
128 i = std::find(impl_->handles_.begin(), impl_->handles_.end(), handle);
129 GMX_RELEASE_ASSERT(i != impl_->handles_.end(),
130 "finishData() called for an unknown handle");
132 impl_->handles_.erase(i);
135 if (impl_->handles_.empty())
143 AnalysisData::tryGetDataFrameInternal(int index) const
145 return impl_->storage_.tryGetDataFrame(index);
150 AnalysisData::requestStorageInternal(int nframes)
152 return impl_->storage_.requestStorage(nframes);
156 /********************************************************************
157 * AnalysisDataHandle::Impl
160 AnalysisDataHandle::Impl::Impl(AnalysisData *data)
161 : data_(*data), currentFrame_(NULL)
166 /********************************************************************
170 AnalysisDataHandle::AnalysisDataHandle(AnalysisData *data)
171 : impl_(new Impl(data))
176 AnalysisDataHandle::~AnalysisDataHandle()
183 AnalysisDataHandle::startFrame(int index, real x, real dx)
185 GMX_RELEASE_ASSERT(impl_->currentFrame_ == NULL,
186 "startFrame() called twice without calling finishFrame()");
187 impl_->currentFrame_ =
188 &impl_->data_.impl_->storage_.startFrame(index, x, dx);
193 AnalysisDataHandle::setPoint(int col, real y, real dy, bool present)
195 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
196 "setPoint() called without calling startFrame()");
197 impl_->currentFrame_->setValue(col, y, dy, present);
202 AnalysisDataHandle::setPoints(int firstcol, int n, const real *y)
204 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
205 "setPoints() called without calling startFrame()");
206 for (int i = 0; i < n; ++i)
208 impl_->currentFrame_->setValue(firstcol + i, y[i]);
214 AnalysisDataHandle::finishPointSet()
216 GMX_RELEASE_ASSERT(impl_->data_.isMultipoint(),
217 "finishPointSet() called for non-multipoint data");
218 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
219 "finishPointSet() called without calling startFrame()");
220 impl_->currentFrame_->finishPointSet();
225 AnalysisDataHandle::finishFrame()
227 GMX_RELEASE_ASSERT(impl_->currentFrame_ != NULL,
228 "finishFrame() called without calling startFrame()");
229 int index = impl_->currentFrame_->frameIndex();
230 impl_->currentFrame_ = NULL;
231 impl_->data_.impl_->storage_.finishFrame(index);
236 AnalysisDataHandle::finishData()
239 impl_->data_.finishData(this);