src/gromacs/analysisdata/analysisdata.cpp

   1 /*
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  36 /*! \internal \file
  37  * \brief
  38  * Implements classes in analysisdata.h.
  39  *
  40  * \author Teemu Murtola <teemu.murtola@gmail.com>
  41  * \ingroup module_analysisdata
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "analysisdata.h"
  46
  47 #include <memory>
  48
  49 #include "gromacs/analysisdata/dataframe.h"
  50 #include "gromacs/analysisdata/datastorage.h"
  51 #include "gromacs/analysisdata/paralleloptions.h"
  52 #include "gromacs/utility/exceptions.h"
  53 #include "gromacs/utility/gmxassert.h"
  54
  55 namespace gmx
  56 {
  57
  58 /********************************************************************
  59  * AnalysisDataHandleImpl
  60  */
  61
  62 namespace internal
  63 {
  64
  65 /*! \internal \brief
  66  * Private implementation class for AnalysisDataHandle.
  67  *
  68  * \ingroup module_analysisdata
  69  */
  70 class AnalysisDataHandleImpl
  71 {
  72 public:
  73     //! Creates a handle associated with the given data object.
  74     explicit AnalysisDataHandleImpl(AnalysisData* data) : data_(*data), currentFrame_(nullptr) {}
  75
  76     //! The data object that this handle belongs to.
  77     AnalysisData& data_;
  78     //! Current storage frame object, or NULL if no current frame.
  79     AnalysisDataStorageFrame* currentFrame_;
  80 };
  81
  82 } // namespace internal
  83
  84 /********************************************************************
  85  * AnalysisData::Impl
  86  */
  87
  88 /*! \internal \brief
  89  * Private implementation class for AnalysisData.
  90  *
  91  * \ingroup module_analysisdata
  92  */
  93 class AnalysisData::Impl
  94 {
  95 public:
  96     //! Smart pointer type to manage a data handle implementation.
  97     typedef std::unique_ptr<internal::AnalysisDataHandleImpl> HandlePointer;
  98     //! Shorthand for a list of data handles.
  99     typedef std::vector<HandlePointer> HandleList;
 100
 101     //! Storage implementation.
 102     AnalysisDataStorage storage_;
 103     /*! \brief
 104      * List of handles for this data object.
 105      *
 106      * Note that AnalysisDataHandle objects also contain (raw) pointers
 107      * to these objects.
 108      */
 109     HandleList handles_;
 110 };
 111
 112 /********************************************************************
 113  * AnalysisData
 114  */
 115
 116 AnalysisData::AnalysisData() : impl_(new Impl) {}
 117
 118
 119 AnalysisData::~AnalysisData() {}
 120
 121
 122 void AnalysisData::setDataSetCount(int dataSetCount)
 123 {
 124     GMX_RELEASE_ASSERT(impl_->handles_.empty(),
 125                        "Cannot change data dimensionality after creating handles");
 126     AbstractAnalysisData::setDataSetCount(dataSetCount);
 127 }
 128
 129
 130 void AnalysisData::setColumnCount(int dataSet, int columnCount)
 131 {
 132     GMX_RELEASE_ASSERT(impl_->handles_.empty(),
 133                        "Cannot change data dimensionality after creating handles");
 134     AbstractAnalysisData::setColumnCount(dataSet, columnCount);
 135 }
 136
 137
 138 void AnalysisData::setMultipoint(bool bMultipoint)
 139 {
 140     GMX_RELEASE_ASSERT(impl_->handles_.empty(), "Cannot change data type after creating handles");
 141     AbstractAnalysisData::setMultipoint(bMultipoint);
 142 }
 143
 144
 145 int AnalysisData::frameCount() const
 146 {
 147     return impl_->storage_.frameCount();
 148 }
 149
 150
 151 AnalysisDataHandle AnalysisData::startData(const AnalysisDataParallelOptions& opt)
 152 {
 153     GMX_RELEASE_ASSERT(impl_->handles_.size() < static_cast<unsigned>(opt.parallelizationFactor()),
 154                        "Too many calls to startData() compared to provided options");
 155     if (impl_->handles_.empty())
 156     {
 157         impl_->storage_.startParallelDataStorage(this, &moduleManager(), opt);
 158     }
 159
 160     Impl::HandlePointer handle(new internal::AnalysisDataHandleImpl(this));
 161     impl_->handles_.push_back(std::move(handle));
 162     return AnalysisDataHandle(impl_->handles_.back().get());
 163 }
 164
 165
 166 void AnalysisData::finishFrameSerial(int frameIndex)
 167 {
 168     impl_->storage_.finishFrameSerial(frameIndex);
 169 }
 170
 171
 172 void AnalysisData::finishData(AnalysisDataHandle handle)
 173 {
 174     Impl::HandleList::iterator i;
 175
 176     for (i = impl_->handles_.begin(); i != impl_->handles_.end(); ++i)
 177     {
 178         if (i->get() == handle.impl_)
 179         {
 180             break;
 181         }
 182     }
 183     GMX_RELEASE_ASSERT(i != impl_->handles_.end(), "finishData() called for an unknown handle");
 184
 185     impl_->handles_.erase(i);
 186
 187     if (impl_->handles_.empty())
 188     {
 189         impl_->storage_.finishDataStorage();
 190     }
 191 }
 192
 193
 194 AnalysisDataFrameRef AnalysisData::tryGetDataFrameInternal(int index) const
 195 {
 196     return impl_->storage_.tryGetDataFrame(index);
 197 }
 198
 199
 200 bool AnalysisData::requestStorageInternal(int nframes)
 201 {
 202     return impl_->storage_.requestStorage(nframes);
 203 }
 204
 205
 206 /********************************************************************
 207  * AnalysisDataHandle
 208  */
 209
 210 AnalysisDataHandle::AnalysisDataHandle() : impl_(nullptr) {}
 211
 212
 213 AnalysisDataHandle::AnalysisDataHandle(internal::AnalysisDataHandleImpl* impl) : impl_(impl) {}
 214
 215
 216 void AnalysisDataHandle::startFrame(int index, real x, real dx)
 217 {
 218     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 219     GMX_RELEASE_ASSERT(impl_->currentFrame_ == nullptr,
 220                        "startFrame() called twice without calling finishFrame()");
 221     impl_->currentFrame_ = &impl_->data_.impl_->storage_.startFrame(index, x, dx);
 222 }
 223
 224
 225 void AnalysisDataHandle::selectDataSet(int index)
 226 {
 227     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 228     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 229                        "selectDataSet() called without calling startFrame()");
 230     impl_->currentFrame_->selectDataSet(index);
 231 }
 232
 233
 234 void AnalysisDataHandle::setPoint(int column, real value, bool bPresent)
 235 {
 236     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 237     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 238                        "setPoint() called without calling startFrame()");
 239     impl_->currentFrame_->setValue(column, value, bPresent);
 240 }
 241
 242
 243 void AnalysisDataHandle::setPoint(int column, real value, real error, bool bPresent)
 244 {
 245     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 246     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 247                        "setPoint() called without calling startFrame()");
 248     impl_->currentFrame_->setValue(column, value, error, bPresent);
 249 }
 250
 251
 252 void AnalysisDataHandle::setPoints(int firstColumn, int count, const real* values, bool bPresent)
 253 {
 254     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 255     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 256                        "setPoints() called without calling startFrame()");
 257     for (int i = 0; i < count; ++i)
 258     {
 259         impl_->currentFrame_->setValue(firstColumn + i, values[i], bPresent);
 260     }
 261 }
 262
 263
 264 void AnalysisDataHandle::finishPointSet()
 265 {
 266     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 267     GMX_RELEASE_ASSERT(impl_->data_.isMultipoint(),
 268                        "finishPointSet() called for non-multipoint data");
 269     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 270                        "finishPointSet() called without calling startFrame()");
 271     impl_->currentFrame_->finishPointSet();
 272 }
 273
 274
 275 void AnalysisDataHandle::finishFrame()
 276 {
 277     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 278     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 279                        "finishFrame() called without calling startFrame()");
 280     AnalysisDataStorageFrame* frame = impl_->currentFrame_;
 281     impl_->currentFrame_            = nullptr;
 282     frame->finishFrame();
 283 }
 284
 285
 286 void AnalysisDataHandle::finishData()
 287 {
 288     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 289     // Deletes the implementation pointer.
 290     impl_->data_.finishData(*this);
 291     impl_ = nullptr;
 292 }
 293
 294 } // namespace gmx