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Analysis Refactoring - Part 2 (#1795)
Co-authored-by: Tristan Youngs <tristan.youngs@stfc.ac.uk>
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,31 @@ | ||
| // SPDX-License-Identifier: GPL-3.0-or-later | ||
| // Copyright (c) 2024 Team Dissolve and contributors | ||
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| #pragma once | ||
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| #include "base/processPool.h" | ||
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| template <typename DataND, typename DataNDExportFileFormat> class DataExporter | ||
| { | ||
| public: | ||
| // Try to export the specified data, if a valid filename has been provided | ||
| static bool exportData(const DataND &targetData, DataNDExportFileFormat &fileAndFormat, const ProcessPool &procPool) | ||
| { | ||
| if (fileAndFormat.hasFilename()) | ||
| { | ||
| if (procPool.isMaster()) | ||
| { | ||
| if (fileAndFormat.exportData(targetData)) | ||
| procPool.decideTrue(); | ||
| else | ||
| { | ||
| procPool.decideFalse(); | ||
| return false; | ||
| } | ||
| } | ||
| else if (!procPool.decision()) | ||
| return false; | ||
| } | ||
| return true; | ||
| } | ||
| }; |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,72 @@ | ||
| // SPDX-License-Identifier: GPL-3.0-or-later | ||
| // Copyright (c) 2024 Team Dissolve and contributors | ||
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| #include "analyser/dataNormaliser2D.h" | ||
| #include "math/data2D.h" | ||
| #include "math/integrator.h" | ||
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| DataNormaliser2D::DataNormaliser2D(Data2D &targetData) : DataNormaliserBase<Data2D, NormalisationFunction2D>(targetData) {} | ||
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| void DataNormaliser2D::normalise(NormalisationFunction2D normalisationFunction) | ||
| { | ||
| const auto &xs = targetData_.xAxis(); | ||
| const auto &ys = targetData_.yAxis(); | ||
| auto &values = targetData_.values(); | ||
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| const auto xDelta = xs.size() > 1 ? xs[1] - xs[0] : 1.0; | ||
| const auto yDelta = ys.size() > 1 ? ys[1] - ys[0] : 1.0; | ||
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| for (auto i = 0; i < xs.size(); ++i) | ||
| { | ||
| for (auto j = 0; j < ys.size(); ++j) | ||
| { | ||
| values[{i, j}] = normalisationFunction(xs[i], xDelta, ys[j], yDelta, values[{i, j}]); | ||
| } | ||
| } | ||
| } | ||
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| void DataNormaliser2D::normaliseByGrid() { Messenger::warn("Grid normalisation not implemented for 2D data."); } | ||
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| void DataNormaliser2D::normaliseBySphericalShell() | ||
| { | ||
| // We expect x values to be centre-bin values, and regularly spaced | ||
| const auto &xAxis = targetData_.xAxis(); | ||
| const auto &yAxis = targetData_.yAxis(); | ||
| auto &values = targetData_.values(); | ||
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| if (xAxis.size() < 2) | ||
| return; | ||
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| // Derive first left-bin boundary from the delta between points 0 and 1 | ||
| auto leftBin = xAxis[0] - (xAxis[1] - xAxis[0]) * 0.5; | ||
| auto r1Cubed = pow(leftBin, 3); | ||
| for (auto n = 0; n < xAxis.size(); ++n) | ||
| { | ||
| auto r2Cubed = 0.0, rightBin = 0.0; | ||
| for (auto m = 0; m < yAxis.size(); ++m) | ||
| { | ||
| // Get new right-bin from existing left bin boundary and current bin centre | ||
| auto rightBin = leftBin + 2 * (xAxis[n] - leftBin); | ||
| auto r2Cubed = pow(rightBin, 3); | ||
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| // Calculate divisor for normalisation | ||
| auto divisor = (4.0 / 3.0) * PI * (r2Cubed - r1Cubed); | ||
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| // Peform normalisation step | ||
| values[{n, m}] /= divisor; | ||
| if (targetData_.valuesHaveErrors()) | ||
| targetData_.error(n, m) /= divisor; | ||
| } | ||
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| // Overwrite old values | ||
| r1Cubed = r2Cubed; | ||
| leftBin = rightBin; | ||
| } | ||
| } | ||
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| void DataNormaliser2D::normaliseTo(double value, bool absolute) | ||
| { | ||
| auto sum = absolute ? Integrator::absSum(targetData_) : Integrator::sum(targetData_); | ||
| targetData_ /= sum; | ||
| targetData_ *= value; | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,24 @@ | ||
| // SPDX-License-Identifier: GPL-3.0-or-later | ||
| // Copyright (c) 2024 Team Dissolve and contributors | ||
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| #pragma once | ||
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| #include "analyser/dataNormaliserBase.h" | ||
| #include "math/data2D.h" | ||
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| using NormalisationFunction2D = | ||
| std::function<double(const double &, const double &, const double &, const double &, const double &)>; | ||
| class DataNormaliser2D : public DataNormaliserBase<Data2D, NormalisationFunction2D> | ||
| { | ||
| public: | ||
| DataNormaliser2D(Data2D &targetData); | ||
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| /* | ||
| * Normalisation Functions | ||
| */ | ||
| public: | ||
| void normalise(NormalisationFunction2D normalisationFunction) override; | ||
| void normaliseByGrid() override; | ||
| void normaliseBySphericalShell() override; | ||
| void normaliseTo(double value = 1.0, bool absolute = true) override; | ||
| }; |
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