src/gromacs/analysisdata/analysisdata.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements classes in analysisdata.h.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_analysisdata
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "analysisdata.h"
  45
  46 #include <memory>
  47
  48 #include "gromacs/analysisdata/dataframe.h"
  49 #include "gromacs/analysisdata/datastorage.h"
  50 #include "gromacs/analysisdata/paralleloptions.h"
  51 #include "gromacs/utility/exceptions.h"
  52 #include "gromacs/utility/gmxassert.h"
  53
  54 namespace gmx
  55 {
  56
  57 /********************************************************************
  58  * AnalysisDataHandleImpl
  59  */
  60
  61 namespace internal
  62 {
  63
  64 /*! \internal \brief
  65  * Private implementation class for AnalysisDataHandle.
  66  *
  67  * \ingroup module_analysisdata
  68  */
  69 class AnalysisDataHandleImpl
  70 {
  71     public:
  72         //! Creates a handle associated with the given data object.
  73         explicit AnalysisDataHandleImpl(AnalysisData *data)
  74             : data_(*data), currentFrame_(nullptr)
  75         {
  76         }
  77
  78         //! The data object that this handle belongs to.
  79         AnalysisData             &data_;
  80         //! Current storage frame object, or NULL if no current frame.
  81         AnalysisDataStorageFrame *currentFrame_;
  82 };
  83
  84 }   // namespace internal
  85
  86 /********************************************************************
  87  * AnalysisData::Impl
  88  */
  89
  90 /*! \internal \brief
  91  * Private implementation class for AnalysisData.
  92  *
  93  * \ingroup module_analysisdata
  94  */
  95 class AnalysisData::Impl
  96 {
  97     public:
  98         //! Smart pointer type to manage a data handle implementation.
  99         typedef std::unique_ptr<internal::AnalysisDataHandleImpl>
 100             HandlePointer;
 101         //! Shorthand for a list of data handles.
 102         typedef std::vector<HandlePointer> HandleList;
 103
 104         //! Storage implementation.
 105         AnalysisDataStorage     storage_;
 106         /*! \brief
 107          * List of handles for this data object.
 108          *
 109          * Note that AnalysisDataHandle objects also contain (raw) pointers
 110          * to these objects.
 111          */
 112         HandleList              handles_;
 113 };
 114
 115 /********************************************************************
 116  * AnalysisData
 117  */
 118
 119 AnalysisData::AnalysisData()
 120     : impl_(new Impl)
 121 {
 122 }
 123
 124
 125 AnalysisData::~AnalysisData()
 126 {
 127 }
 128
 129
 130 void
 131 AnalysisData::setDataSetCount(int dataSetCount)
 132 {
 133     GMX_RELEASE_ASSERT(impl_->handles_.empty(),
 134                        "Cannot change data dimensionality after creating handles");
 135     AbstractAnalysisData::setDataSetCount(dataSetCount);
 136 }
 137
 138
 139 void
 140 AnalysisData::setColumnCount(int dataSet, int columnCount)
 141 {
 142     GMX_RELEASE_ASSERT(impl_->handles_.empty(),
 143                        "Cannot change data dimensionality after creating handles");
 144     AbstractAnalysisData::setColumnCount(dataSet, columnCount);
 145 }
 146
 147
 148 void
 149 AnalysisData::setMultipoint(bool bMultipoint)
 150 {
 151     GMX_RELEASE_ASSERT(impl_->handles_.empty(),
 152                        "Cannot change data type after creating handles");
 153     AbstractAnalysisData::setMultipoint(bMultipoint);
 154 }
 155
 156
 157 int
 158 AnalysisData::frameCount() const
 159 {
 160     return impl_->storage_.frameCount();
 161 }
 162
 163
 164 AnalysisDataHandle
 165 AnalysisData::startData(const AnalysisDataParallelOptions &opt)
 166 {
 167     GMX_RELEASE_ASSERT(impl_->handles_.size() < static_cast<unsigned>(opt.parallelizationFactor()),
 168                        "Too many calls to startData() compared to provided options");
 169     if (impl_->handles_.empty())
 170     {
 171         impl_->storage_.startParallelDataStorage(this, &moduleManager(), opt);
 172     }
 173
 174     Impl::HandlePointer handle(new internal::AnalysisDataHandleImpl(this));
 175     impl_->handles_.push_back(std::move(handle));
 176     return AnalysisDataHandle(impl_->handles_.back().get());
 177 }
 178
 179
 180 void
 181 AnalysisData::finishFrameSerial(int frameIndex)
 182 {
 183     impl_->storage_.finishFrameSerial(frameIndex);
 184 }
 185
 186
 187 void
 188 AnalysisData::finishData(AnalysisDataHandle handle)
 189 {
 190     Impl::HandleList::iterator i;
 191
 192     for (i = impl_->handles_.begin(); i != impl_->handles_.end(); ++i)
 193     {
 194         if (i->get() == handle.impl_)
 195         {
 196             break;
 197         }
 198     }
 199     GMX_RELEASE_ASSERT(i != impl_->handles_.end(),
 200                        "finishData() called for an unknown handle");
 201
 202     impl_->handles_.erase(i);
 203
 204     if (impl_->handles_.empty())
 205     {
 206         impl_->storage_.finishDataStorage();
 207     }
 208 }
 209
 210
 211 AnalysisDataFrameRef
 212 AnalysisData::tryGetDataFrameInternal(int index) const
 213 {
 214     return impl_->storage_.tryGetDataFrame(index);
 215 }
 216
 217
 218 bool
 219 AnalysisData::requestStorageInternal(int nframes)
 220 {
 221     return impl_->storage_.requestStorage(nframes);
 222 }
 223
 224
 225 /********************************************************************
 226  * AnalysisDataHandle
 227  */
 228
 229 AnalysisDataHandle::AnalysisDataHandle()
 230     : impl_(nullptr)
 231 {
 232 }
 233
 234
 235 AnalysisDataHandle::AnalysisDataHandle(internal::AnalysisDataHandleImpl *impl)
 236     : impl_(impl)
 237 {
 238 }
 239
 240
 241 void
 242 AnalysisDataHandle::startFrame(int index, real x, real dx)
 243 {
 244     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 245     GMX_RELEASE_ASSERT(impl_->currentFrame_ == nullptr,
 246                        "startFrame() called twice without calling finishFrame()");
 247     impl_->currentFrame_ =
 248         &impl_->data_.impl_->storage_.startFrame(index, x, dx);
 249 }
 250
 251
 252 void
 253 AnalysisDataHandle::selectDataSet(int index)
 254 {
 255     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 256     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 257                        "selectDataSet() called without calling startFrame()");
 258     impl_->currentFrame_->selectDataSet(index);
 259 }
 260
 261
 262 void
 263 AnalysisDataHandle::setPoint(int column, real value, bool bPresent)
 264 {
 265     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 266     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 267                        "setPoint() called without calling startFrame()");
 268     impl_->currentFrame_->setValue(column, value, bPresent);
 269 }
 270
 271
 272 void
 273 AnalysisDataHandle::setPoint(int column, real value, real error, bool bPresent)
 274 {
 275     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 276     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 277                        "setPoint() called without calling startFrame()");
 278     impl_->currentFrame_->setValue(column, value, error, bPresent);
 279 }
 280
 281
 282 void
 283 AnalysisDataHandle::setPoints(int firstColumn, int count, const real *values,
 284                               bool bPresent)
 285 {
 286     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 287     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 288                        "setPoints() called without calling startFrame()");
 289     for (int i = 0; i < count; ++i)
 290     {
 291         impl_->currentFrame_->setValue(firstColumn + i, values[i], bPresent);
 292     }
 293 }
 294
 295
 296 void
 297 AnalysisDataHandle::finishPointSet()
 298 {
 299     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 300     GMX_RELEASE_ASSERT(impl_->data_.isMultipoint(),
 301                        "finishPointSet() called for non-multipoint data");
 302     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 303                        "finishPointSet() called without calling startFrame()");
 304     impl_->currentFrame_->finishPointSet();
 305 }
 306
 307
 308 void
 309 AnalysisDataHandle::finishFrame()
 310 {
 311     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 312     GMX_RELEASE_ASSERT(impl_->currentFrame_ != nullptr,
 313                        "finishFrame() called without calling startFrame()");
 314     AnalysisDataStorageFrame *frame = impl_->currentFrame_;
 315     impl_->currentFrame_ = nullptr;
 316     frame->finishFrame();
 317 }
 318
 319
 320 void
 321 AnalysisDataHandle::finishData()
 322 {
 323     GMX_RELEASE_ASSERT(impl_ != nullptr, "Invalid data handle used");
 324     // Deletes the implementation pointer.
 325     impl_->data_.finishData(*this);
 326     impl_ = nullptr;
 327 }
 328
 329 } // namespace gmx