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38 #include "biaswriter.h"
43 #include "gromacs/applied_forces/awh/awh.h"
44 #include "gromacs/mdtypes/awh_params.h"
45 #include "gromacs/mdtypes/commrec.h"
46 #include "gromacs/trajectory/energyframe.h"
47 #include "gromacs/utility/gmxassert.h"
48 #include "gromacs/utility/smalloc.h"
52 #include "correlationgrid.h"
53 #include "pointstate.h"
62 * Map the output entry type to a normalization type.
64 * The data is written to energy file blocks in the order given by
65 * the iterator of this map, which is based on the enum value
66 * (and matches the order of the lines below).
68 const std::map<AwhOutputEntryType, Normalization> outputTypeToNormalization = {
69 { AwhOutputEntryType::MetaData, Normalization::None },
70 { AwhOutputEntryType::CoordValue, Normalization::Coordinate },
71 { AwhOutputEntryType::Pmf, Normalization::FreeEnergy },
72 { AwhOutputEntryType::Bias, Normalization::FreeEnergy },
73 { AwhOutputEntryType::Visits, Normalization::Distribution },
74 { AwhOutputEntryType::Weights, Normalization::Distribution },
75 { AwhOutputEntryType::Target, Normalization::Distribution },
76 { AwhOutputEntryType::ForceCorrelationVolume, Normalization::Distribution },
77 { AwhOutputEntryType::FrictionTensor, Normalization::None }
81 * Gets the coordinate normalization value for the given dimension.
83 * \param[in] bias The AWH bias.
84 * \param[in] dimIndex Dimensional index.
85 * \returns the coordinate normalization value.
87 float getCoordNormalizationValue(const Bias& bias, int dimIndex)
89 /* AWH may use different units internally but here we convert to user units */
90 return bias.dimParams()[dimIndex].scaleInternalToUserInput(1);
94 * Gets the normalization value for the given output entry type.
96 * \param[in] outputType Output entry type.
97 * \param[in] bias The AWH bias.
98 * \param[in] numBlocks The number of blocks for this output type.
99 * \returns the normalization value.
101 float getNormalizationValue(AwhOutputEntryType outputType, const Bias& bias, int numBlocks)
103 float normalizationValue = 0;
107 case AwhOutputEntryType::CoordValue:
108 normalizationValue = getCoordNormalizationValue(bias, numBlocks);
110 case AwhOutputEntryType::Visits:
111 case AwhOutputEntryType::Weights:
112 case AwhOutputEntryType::Target:
113 normalizationValue = static_cast<float>(bias.state().points().size());
115 case AwhOutputEntryType::ForceCorrelationVolume:
116 normalizationValue = static_cast<double>(bias.state().points().size());
121 return normalizationValue;
126 AwhEnergyBlock::AwhEnergyBlock(int numPoints, Normalization normalizationType, float normalizationValue) :
127 normalizationType(normalizationType), normalizationValue(normalizationValue), data_(numPoints)
131 BiasWriter::BiasWriter(const Bias& bias)
133 std::map<AwhOutputEntryType, int> outputTypeNumBlock; /* Number of blocks per output type */
135 /* Different output variable types need different number of blocks.
136 * We keep track of the starting block for each variable.
139 for (const auto& pair : outputTypeToNormalization)
141 const AwhOutputEntryType outputType = pair.first;
143 outputTypeToBlock_[outputType] = blockCount;
145 if (outputType == AwhOutputEntryType::CoordValue)
147 outputTypeNumBlock[outputType] = bias.ndim();
149 else if (outputType == AwhOutputEntryType::FrictionTensor)
151 outputTypeNumBlock[outputType] = bias.forceCorrelationGrid().tensorSize();
155 /* Most output variable types need one block */
156 outputTypeNumBlock[outputType] = 1;
159 blockCount += outputTypeNumBlock[outputType];
162 /* Initialize the data blocks for each variable */
163 for (const auto& pair : outputTypeToNormalization)
165 const AwhOutputEntryType outputType = pair.first;
167 if (outputType == AwhOutputEntryType::MetaData)
169 numPoints = static_cast<int>(AwhOutputMetaData::Count);
173 numPoints = bias.state().points().size();
175 for (int b = 0; b < outputTypeNumBlock[outputType]; b++)
177 block_.emplace_back(numPoints, pair.second, getNormalizationValue(outputType, bias, b));
183 * Normalizes block data for output.
185 * \param[in,out] block The block to normalize.
186 * \param[in] bias The AWH bias.
188 static void normalizeBlock(AwhEnergyBlock* block, const Bias& bias)
190 gmx::ArrayRef<float> data = block->data();
192 /* Here we operate on float data (which is accurate enough, since it
193 * is statistical data that will never reach full float precision).
194 * But since we can have very many data points, we sum into a double.
197 float minValue = GMX_FLOAT_MAX;
200 switch (block->normalizationType)
202 case Normalization::None: break;
203 case Normalization::Coordinate:
204 /* Normalize coordinate values by a scale factor */
205 for (float& point : data)
207 point *= block->normalizationValue;
210 case Normalization::FreeEnergy:
211 /* Normalize free energy values by subtracting the minimum value */
212 for (gmx::index index = 0; index < data.ssize(); index++)
214 if (bias.state().points()[index].inTargetRegion() && data[index] < minValue)
216 minValue = data[index];
219 for (gmx::index index = 0; index < data.ssize(); index++)
221 if (bias.state().points()[index].inTargetRegion())
223 data[index] -= minValue;
228 case Normalization::Distribution:
229 /* Normalize distribution values by normalizing their sum */
230 for (float& point : data)
236 recipNorm = block->normalizationValue / static_cast<float>(sum);
238 for (float& point : data)
243 default: GMX_RELEASE_ASSERT(false, "Unknown AWH normalization type"); break;
247 void BiasWriter::transferMetaDataToWriter(gmx::index metaDataIndex,
248 AwhOutputMetaData metaDataType,
251 gmx::ArrayRef<float> data = block_[getVarStartBlock(AwhOutputEntryType::MetaData)].data();
252 GMX_ASSERT(metaDataIndex < data.ssize(),
253 "Attempt to transfer AWH meta data to block for index out of range");
255 /* Transfer the point data of this variable to the right block(s) */
256 switch (metaDataType)
258 case AwhOutputMetaData::NumBlock:
259 /* The number of subblocks per awh (needed by gmx_energy) */
260 data[metaDataIndex] = static_cast<double>(block_.size());
261 /* Note: a single subblock takes only a single type and we need doubles. */
263 case AwhOutputMetaData::TargetError:
264 /* The theoretical target error */
265 data[metaDataIndex] = bias.params().initialErrorInKT
266 * std::sqrt(bias.params().initialHistogramSize
267 / bias.state().histogramSize().histogramSize());
269 case AwhOutputMetaData::ScaledSampleWeight:
270 /* The logarithm of the sample weight relative to a sample weight of 1 at the initial time.
271 In the normal case: this will increase in the initial stage and then stay at a constant value. */
272 data[metaDataIndex] = bias.state().histogramSize().logScaledSampleWeight();
274 case AwhOutputMetaData::Count: break;
278 void BiasWriter::transferPointDataToWriter(AwhOutputEntryType outputType,
281 gmx::ArrayRef<const float> pmf)
283 /* The starting block index of this output type.
284 * Note that some variables need several (contiguous) blocks.
286 int blockStart = getVarStartBlock(outputType);
287 GMX_ASSERT(pointIndex < static_cast<int>(block_[blockStart].data().size()),
288 "Attempt to transfer AWH data to block for point index out of range");
290 const CorrelationGrid& forceCorrelation = bias.forceCorrelationGrid();
291 int numCorrelation = forceCorrelation.tensorSize();
293 /* Transfer the point data of this variable to the right block(s) */
297 case AwhOutputEntryType::MetaData:
298 GMX_RELEASE_ASSERT(false, "MetaData is handled by a different function");
300 case AwhOutputEntryType::CoordValue:
302 const awh_dvec& coordValue = bias.getGridCoordValue(pointIndex);
303 for (int d = 0; d < bias.ndim(); d++)
305 block_[b].data()[pointIndex] = coordValue[d];
310 case AwhOutputEntryType::Pmf:
311 block_[b].data()[pointIndex] =
312 bias.state().points()[pointIndex].inTargetRegion() ? pmf[pointIndex] : 0;
314 case AwhOutputEntryType::Bias:
316 const awh_dvec& coordValue = bias.getGridCoordValue(pointIndex);
317 block_[b].data()[pointIndex] = bias.state().points()[pointIndex].inTargetRegion()
318 ? bias.calcConvolvedBias(coordValue)
322 case AwhOutputEntryType::Visits:
323 block_[b].data()[pointIndex] = bias.state().points()[pointIndex].numVisitsTot();
325 case AwhOutputEntryType::Weights:
326 block_[b].data()[pointIndex] = bias.state().points()[pointIndex].weightSumTot();
328 case AwhOutputEntryType::Target:
329 block_[b].data()[pointIndex] = bias.state().points()[pointIndex].target();
331 case AwhOutputEntryType::ForceCorrelationVolume:
332 block_[b].data()[pointIndex] =
333 forceCorrelation.tensors()[pointIndex].getVolumeElement(forceCorrelation.dtSample);
335 case AwhOutputEntryType::FrictionTensor:
336 /* Store force correlation in units of friction, i.e. time/length^2 */
337 for (int n = 0; n < numCorrelation; n++)
339 block_[b].data()[pointIndex] = forceCorrelation.tensors()[pointIndex].getTimeIntegral(
340 n, forceCorrelation.dtSample);
344 default: GMX_RELEASE_ASSERT(false, "Unknown AWH output variable"); break;
348 void BiasWriter::prepareBiasOutput(const Bias& bias)
350 /* Pack the AWH data into the writer data. */
352 /* Evaluate the PMF for all points */
353 gmx::ArrayRef<float> pmf = block_[getVarStartBlock(AwhOutputEntryType::Pmf)].data();
354 bias.state().getPmf(pmf);
356 /* Pack the data point by point.
357 * Unfortunately we can not loop over a class enum, so we cast to int.
358 * \todo Use strings instead of enum when we port the output to TNG.
360 for (int i = 0; i < static_cast<int>(AwhOutputMetaData::Count); i++)
362 transferMetaDataToWriter(i, static_cast<AwhOutputMetaData>(i), bias);
364 for (const auto& pair : outputTypeToNormalization)
366 const AwhOutputEntryType outputType = pair.first;
367 /* Skip metadata (transfered above) and unused blocks */
368 if (outputType == AwhOutputEntryType::MetaData || !hasVarBlock(outputType))
372 for (size_t m = 0; m < bias.state().points().size(); m++)
374 transferPointDataToWriter(outputType, m, bias, pmf);
378 /* For looks of the output, normalize it */
379 for (AwhEnergyBlock& block : block_)
381 normalizeBlock(&block, bias);
385 int BiasWriter::writeToEnergySubblocks(const Bias& bias, t_enxsubblock* sub)
387 prepareBiasOutput(bias);
389 for (size_t b = 0; b < block_.size(); b++)
391 sub[b].type = XdrDataType::Float;
392 sub[b].nr = block_[b].data().size();
393 sub[b].fval = block_[b].data().data();
396 return block_.size();