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Add new output options to PlotPeakByLogValue algorithm and Sequetial Fit dialouge #39605

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7573acb
Append spectrum number to output workspaces names
MohamedAlmaki Jul 1, 2025
03b187b
Cover individual output workspaces names in unit tests
MohamedAlmaki Jul 1, 2025
4348d91
Add release notes for workbench and the algorithm
MohamedAlmaki Jul 1, 2025
eb91e07
Append sp, i, v to the outputs names
MohamedAlmaki Aug 1, 2025
7c80ad7
Update unit tests with the new output format
MohamedAlmaki Aug 1, 2025
db44848
Add note that numeric axis could be a spectra axis
MohamedAlmaki Aug 1, 2025
b355202
Fix cpp check error
MohamedAlmaki Aug 1, 2025
b5d312c
Revert group name change to fix unit tests
MohamedAlmaki Aug 11, 2025
84a78d3
Add properites to append indices and create 2D params workspace
MohamedAlmaki Aug 21, 2025
97f4f64
Update tests to include both append or no append cases
MohamedAlmaki Aug 21, 2025
ee7619a
Add create 2D params workspace checkbox
MohamedAlmaki Aug 21, 2025
2ba5e0f
Fix cppcheck errors
MohamedAlmaki Aug 21, 2025
756a8f2
Add unit test to the new Output2D option
MohamedAlmaki Aug 21, 2025
2b53479
Update relese notes
MohamedAlmaki Aug 21, 2025
c018f74
Fix compilers warnings
MohamedAlmaki Aug 21, 2025
114b415
Fix name typo in the UI option
MohamedAlmaki Aug 22, 2025
2a38ae6
Use clearer names for the indicies
MohamedAlmaki Sep 10, 2025
ff74aca
Add validation for range field
MohamedAlmaki Sep 10, 2025
35fb8e1
Fix helper unit test
MohamedAlmaki Sep 10, 2025
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14 changes: 12 additions & 2 deletions Framework/CurveFitting/inc/MantidCurveFitting/Algorithms/PlotPeakByLogValue.h
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Original file line number Diff line number Diff line change
Expand Up @@ -67,7 +67,7 @@ class MANTID_CURVEFITTING_DLL PlotPeakByLogValue final : public API::Algorithm {
void setWorkspaceIndexAttribute(const API::IFunction_sptr &fun, int wsIndex) const;

std::shared_ptr<Algorithm> runSingleFit(bool createFitOutput, bool outputCompositeMembers,
bool outputConvolvedMembers, const API::IFunction_sptr &ifun,
bool outputConvolvedMembers, bool appendIdx, const API::IFunction_sptr &ifun,
const InputSpectraToFit &data, double startX, double endX,
const std::string &exclude);

Expand All @@ -79,10 +79,20 @@ class MANTID_CURVEFITTING_DLL PlotPeakByLogValue final : public API::Algorithm {
void appendTableRow(bool isDataName, API::ITableWorkspace_sptr &result, const API::IFunction_sptr &ifun,
const InputSpectraToFit &data, double logValue, double chi2) const;

void finaliseOutputWorkspaces(bool createFitOutput, const std::vector<API::MatrixWorkspace_sptr> &fitWorkspaces,
void finaliseOutputWorkspacesWithAppend(const std::vector<std::string> &fitWorkspaces,
const std::vector<std::string> &parameterWorkspaces,
const std::vector<std::string> &covarianceWorkspaces,
const std::vector<InputSpectraToFit> &wsNames);

void finaliseOutputWorkspaces(const std::vector<API::MatrixWorkspace_sptr> &fitWorkspaces,
const std::vector<API::ITableWorkspace_sptr> &parameterWorkspaces,
const std::vector<API::ITableWorkspace_sptr> &covarianceWorkspaces);

void groupResParams(const std::vector<API::ITableWorkspace_sptr> &paramsWs,
const std::vector<std::string> &paramsNames);

void finaliseMinimizerOutput();

API::IFunction_sptr setupFunction(bool individual, bool passWSIndexToFunction,
const API::IFunction_sptr &inputFunction, const std::vector<double> &initialParams,
bool isMultiDomainFunction, int i, const InputSpectraToFit &data) const;
Expand Down
13 changes: 9 additions & 4 deletions Framework/CurveFitting/inc/MantidCurveFitting/Algorithms/PlotPeakByLogValueHelper.h
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Original file line number Diff line number Diff line change
Expand Up @@ -23,18 +23,23 @@ namespace Algorithms {

struct InputSpectraToFit {
/// Constructor
InputSpectraToFit(const std::string &nam, int ix, int p) : name(nam), i(ix), period(p) {}
InputSpectraToFit(const std::string &nam, int ix, double isp, double iv, int p, API::MatrixWorkspace_sptr mws)
: name(nam), wsIdx(ix), spectrumNum(isp), numericValue(iv), period(p), ws(mws) {}
/// Copy constructor
InputSpectraToFit(const InputSpectraToFit &data) = default;

std::string name; ///< Name of a workspace or file
int i; ///< Workspace index of the spectra to fit
int wsIdx; ///< Workspace index of the spectra to fit
double spectrumNum; ///< Spectrum number of the spectra to fit
double numericValue; ///< Numerix axis value associated with the spectra to fit
int period; ///< Period, needed if a file contains several periods
API::MatrixWorkspace_sptr ws; ///< shared pointer to the workspace
};
/// Get a workspace
MANTID_CURVEFITTING_DLL std::vector<int> getWorkspaceIndicesFromAxes(const API::MatrixWorkspace &ws, int workspaceIndex,
int spectrumNumber, double start, double end);
MANTID_CURVEFITTING_DLL void appendInputSpectraToList(std::vector<InputSpectraToFit> &nameList, const std::string &name,
const std::shared_ptr<API::MatrixWorkspace> &ws,
int workspaceIndex, int spectrumNumber, double start, double end,
int period, const bool &workspaceOptional);
MANTID_CURVEFITTING_DLL std::optional<API::Workspace_sptr> getWorkspace(const std::string &name, int period);

/// Create a list of input workspace names
Expand Down
254 changes: 203 additions & 51 deletions Framework/CurveFitting/src/Algorithms/PlotPeakByLogValue.cpp
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62 changes: 28 additions & 34 deletions Framework/CurveFitting/src/Algorithms/PlotPeakByLogValueHelper.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -70,8 +70,8 @@ void parseValueRange(const std::string &index, double &start, double &end, int &

void addGroupWorkspace(std::vector<InputSpectraToFit> &nameList, double start, double end, int wi, int spec, int period,
const std::shared_ptr<API::WorkspaceGroup> &wsg);
void addMatrixworkspace(std::vector<InputSpectraToFit> &nameList, double start, double end, std::string &name, int wi,
int spec, int period, const std::optional<API::Workspace_sptr> &workspaceOptional,
void addMatrixworkspace(std::vector<InputSpectraToFit> &nameList, double start, double end, const std::string &name,
int wi, int spec, int period, const std::optional<API::Workspace_sptr> &workspaceOptional,
const std::shared_ptr<API::MatrixWorkspace> &wsMatrix);
/// Create a list of input workspace names
std::vector<InputSpectraToFit> makeNames(const std::string &inputList, int default_wi, int default_spec) {
Expand Down Expand Up @@ -119,17 +119,10 @@ std::vector<InputSpectraToFit> makeNames(const std::string &inputList, int defau
}
return nameList;
}
void addMatrixworkspace(std::vector<InputSpectraToFit> &nameList, double start, double end, std::string &name, int wi,
int spec, int period, const std::optional<API::Workspace_sptr> &workspaceOptional,
void addMatrixworkspace(std::vector<InputSpectraToFit> &nameList, double start, double end, const std::string &name,
int wi, int spec, int period, const std::optional<API::Workspace_sptr> &workspaceOptional,
const std::shared_ptr<API::MatrixWorkspace> &wsMatrix) {
auto workspaceIndices = getWorkspaceIndicesFromAxes(*wsMatrix, wi, spec, start, end);

for (auto workspaceIndex : workspaceIndices) {
nameList.emplace_back(name, workspaceIndex, period);
if (workspaceOptional) {
nameList.back().ws = wsMatrix;
}
}
appendInputSpectraToList(nameList, name, wsMatrix, wi, spec, start, end, period, workspaceOptional.has_value());
}
void addGroupWorkspace(std::vector<InputSpectraToFit> &nameList, double start, double end, int wi, int spec, int period,
const std::shared_ptr<API::WorkspaceGroup> &wsg) {
Expand All @@ -138,45 +131,47 @@ void addGroupWorkspace(std::vector<InputSpectraToFit> &nameList, double start, d
for (const auto &wsName : wsNames) {
if (auto workspace =
std::dynamic_pointer_cast<API::MatrixWorkspace>(API::AnalysisDataService::Instance().retrieve(wsName))) {
auto workspaceIndices = getWorkspaceIndicesFromAxes(*workspace, wi, spec, start, end);

for (auto workspaceIndex : workspaceIndices) {
nameList.emplace_back(wsName, workspaceIndex, period);
nameList.back().ws = workspace;
}
appendInputSpectraToList(nameList, wsName, workspace, wi, spec, start, end, period, true);
}
}
}

/** Get a workspace identified by an InputSpectraToFit structure.
* @param nameList :: List of spectra to fit
* @param name :: Workspace name
* @param ws :: Workspace to fit required to work out indices
* @param workspaceIndex :: workspace index to use
* @param spectrumNumber :: spectrum number to use
* @param start :: Start of range for value based spectrum range
* @param end :: End of range for value based spectrum range
* @return Vector of workspace indices to fit
* @param period :: Period if the file has several periods
* @param workspaceOptional :: Whether a workspace is present or not
*/
std::vector<int> getWorkspaceIndicesFromAxes(const API::MatrixWorkspace &ws, int workspaceIndex, int spectrumNumber,
double start, double end) {
void appendInputSpectraToList(std::vector<InputSpectraToFit> &nameList, const std::string &name,
const std::shared_ptr<API::MatrixWorkspace> &ws, int workspaceIndex, int spectrumNumber,
double start, double end, int period, const bool &workspaceOptional) {
auto mws = workspaceOptional ? ws : nullptr;
if (workspaceIndex >= 0) {
return std::vector<int>({workspaceIndex});
nameList.emplace_back(name, workspaceIndex, -1, -1, period, mws);
return;
}
std::vector<int> out;
API::Axis *axis = ws.getAxis(1);

API::Axis *axis = ws->getAxis(1);
if (axis->isSpectra()) {
if (spectrumNumber < 0) {
for (size_t i = 0; i < axis->length(); ++i) {
auto s = double(axis->spectraNo(i));
if (s >= start && s <= end) {
out.emplace_back(static_cast<int>(i));
double spec = double(axis->spectraNo(i));
int wsIdx = static_cast<int>(i);
if (spec >= start && spec <= end) {
nameList.emplace_back(name, wsIdx, spec, -1, period, mws);
}
}

} else {
for (size_t i = 0; i < axis->length(); ++i) {
int j = axis->spectraNo(i);
int wsIdx = static_cast<int>(i);
if (j == spectrumNumber) {
out.emplace_back(static_cast<int>(i));
nameList.emplace_back(name, wsIdx, j, -1, period, mws);
break;
}
}
Expand All @@ -187,14 +182,13 @@ std::vector<int> getWorkspaceIndicesFromAxes(const API::MatrixWorkspace &ws, int
end = (*axis)(axis->length() - 1);
}
for (size_t i = 0; i < axis->length(); ++i) {
double s = (*axis)(i);
if (s >= start && s <= end) {
out.emplace_back(static_cast<int>(i));
double value = (*axis)(i);
int wsIdx = static_cast<int>(i);
if (value >= start && value <= end) {
nameList.emplace_back(name, wsIdx, -1, value, period, mws);
}
}
}

return out;
}

std::optional<API::Workspace_sptr> getWorkspace(const std::string &workspaceName, int period) {
Expand Down
35 changes: 25 additions & 10 deletions Framework/CurveFitting/test/Algorithms/PlotPeakByLogValueHelperTest.h
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Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,9 @@ class PlotPeakByLogValueHelperTest : public CxxTest::TestSuite {
auto inputWithWorkspace = namesList[0];

TS_ASSERT_EQUALS(namesList.size(), 1);
TS_ASSERT_EQUALS(inputWithWorkspace.i, 0);
TS_ASSERT_EQUALS(inputWithWorkspace.wsIdx, 0);
TS_ASSERT_EQUALS(inputWithWorkspace.spectrumNum, -1);
TS_ASSERT_EQUALS(inputWithWorkspace.numericValue, -1);
TS_ASSERT(inputWithWorkspace.ws);
TS_ASSERT_EQUALS(inputWithWorkspace.name, "irs26176_graphite002_red.nxs");
}
Expand All @@ -41,7 +43,9 @@ class PlotPeakByLogValueHelperTest : public CxxTest::TestSuite {
auto inputWithWorkspace = namesList[0];

TS_ASSERT_EQUALS(namesList.size(), 1);
TS_ASSERT_EQUALS(inputWithWorkspace.i, 0);
TS_ASSERT_EQUALS(inputWithWorkspace.wsIdx, 0);
TS_ASSERT_EQUALS(inputWithWorkspace.spectrumNum, 1);
TS_ASSERT_EQUALS(inputWithWorkspace.numericValue, -1);
TS_ASSERT(inputWithWorkspace.ws);
TS_ASSERT_EQUALS(inputWithWorkspace.name, "irs26176_graphite002_red.nxs");
}
Expand All @@ -53,8 +57,10 @@ class PlotPeakByLogValueHelperTest : public CxxTest::TestSuite {
auto inputWithWorkspace = namesList[0];

TS_ASSERT_EQUALS(namesList.size(), 2);
TS_ASSERT_EQUALS(inputWithWorkspace.i, 1);
TS_ASSERT_EQUALS(namesList[1].i, 2);
TS_ASSERT_EQUALS(inputWithWorkspace.wsIdx, 1);
TS_ASSERT_EQUALS(inputWithWorkspace.spectrumNum, 2);
TS_ASSERT_EQUALS(inputWithWorkspace.numericValue, -1);
TS_ASSERT_EQUALS(namesList[1].wsIdx, 2);
TS_ASSERT(inputWithWorkspace.ws);
TS_ASSERT_EQUALS(inputWithWorkspace.name, "irs26176_graphite002_red.nxs");
}
Expand All @@ -66,7 +72,10 @@ class PlotPeakByLogValueHelperTest : public CxxTest::TestSuite {
auto inputWithWorkspace = namesList[0];

TS_ASSERT_EQUALS(namesList.size(), 1);
TS_ASSERT_EQUALS(inputWithWorkspace.i, 0);
TS_ASSERT_EQUALS(inputWithWorkspace.wsIdx, 0);
TS_ASSERT_EQUALS(inputWithWorkspace.spectrumNum, -1);
TS_ASSERT_EQUALS(inputWithWorkspace.numericValue, -1);

TS_ASSERT(inputWithWorkspace.ws);
TS_ASSERT_EQUALS(inputWithWorkspace.name, "saveNISTDAT_data.nxs");
}
Expand All @@ -78,7 +87,9 @@ class PlotPeakByLogValueHelperTest : public CxxTest::TestSuite {
auto inputWithWorkspace = namesList[0];

TS_ASSERT_EQUALS(namesList.size(), 1);
TS_ASSERT_EQUALS(inputWithWorkspace.i, 160);
TS_ASSERT_EQUALS(inputWithWorkspace.wsIdx, 160);
TS_ASSERT_EQUALS(inputWithWorkspace.spectrumNum, -1);
TS_ASSERT_EQUALS(inputWithWorkspace.numericValue, 0);
TS_ASSERT(inputWithWorkspace.ws);
TS_ASSERT_EQUALS(inputWithWorkspace.name, "saveNISTDAT_data.nxs");
}
Expand All @@ -90,8 +101,10 @@ class PlotPeakByLogValueHelperTest : public CxxTest::TestSuite {
auto inputWithWorkspace = namesList[0];

TS_ASSERT_EQUALS(namesList.size(), 321);
TS_ASSERT_EQUALS(inputWithWorkspace.i, 0);
TS_ASSERT_EQUALS(namesList[200].i, 200);
TS_ASSERT_EQUALS(inputWithWorkspace.wsIdx, 0);
TS_ASSERT_EQUALS(inputWithWorkspace.spectrumNum, -1);
TS_ASSERT_DELTA(inputWithWorkspace.numericValue, -0.16, 1e-3);
TS_ASSERT_EQUALS(namesList[200].wsIdx, 200);
TS_ASSERT(inputWithWorkspace.ws);
TS_ASSERT_EQUALS(inputWithWorkspace.name, "saveNISTDAT_data.nxs");
}
Expand All @@ -103,8 +116,10 @@ class PlotPeakByLogValueHelperTest : public CxxTest::TestSuite {
auto inputWithWorkspace = namesList[0];

TS_ASSERT_EQUALS(namesList.size(), 19);
TS_ASSERT_EQUALS(inputWithWorkspace.i, 151);
TS_ASSERT_EQUALS(namesList[15].i, 166);
TS_ASSERT_EQUALS(inputWithWorkspace.wsIdx, 151);
TS_ASSERT_EQUALS(inputWithWorkspace.spectrumNum, -1);
TS_ASSERT_DELTA(inputWithWorkspace.numericValue, -0.01, 1e-3);
TS_ASSERT_EQUALS(namesList[15].wsIdx, 166);
TS_ASSERT(inputWithWorkspace.ws);
TS_ASSERT_EQUALS(inputWithWorkspace.name, "saveNISTDAT_data.nxs");
}
Expand Down
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