From 7b9b7c0dd261f50ccd00d0b0137bae9c9eabab87 Mon Sep 17 00:00:00 2001
From: Joseph Ramsay <joseph.ramsay@stfc.ac.uk>
Date: Tue, 10 Apr 2018 10:28:14 +0100
Subject: [PATCH] Re #22265 Add run label to gpx filename if refining multiple
runs
---
.../interfaces/Engineering Diffraction.rst | 6 ++++
.../EnggDiffGSASFittingPresenter.cpp | 34 ++++++++++++++++---
.../EnggDiffractionQtTabGSAS.ui | 2 +-
.../test/EnggDiffGSASFittingPresenterTest.h | 10 +++---
4 files changed, 42 insertions(+), 10 deletions(-)
diff --git a/docs/source/interfaces/Engineering Diffraction.rst b/docs/source/interfaces/Engineering Diffraction.rst
index fa846f2dc0c..1c51db031b5 100644
--- a/docs/source/interfaces/Engineering Diffraction.rst
+++ b/docs/source/interfaces/Engineering Diffraction.rst
@@ -478,6 +478,9 @@ The following parameters are also required:
- **New GSAS-II Project** - GSASIIRefineFitPeaks creates a new
``.gpx`` project here, which can be opened and inspected from the
GSAS-II GUI
+
+ - Note, if running **Refine All** on more than one run, the run
+ number and bank ID will be appended to the filename
- **GSAS-II Installation Directory**
- This is the directory containing the GSAS-II executables and
@@ -515,6 +518,9 @@ To do a refinement, take the following steps:
coefficients) and lattice parameters should be displayed in the
**Fit Results** section.
+ - You can also click **Refine All** to run refinement on all runs
+ loaded into to GSAS tab
+
You can toggle the fitted peaks on and off with the **Plot Fitted
Peaks** checkbox, remove runs from the list with the **Remove Run**
button, and plot the run and fitted peaks to a larger, separate plot
diff --git a/qt/scientific_interfaces/EnggDiffraction/EnggDiffGSASFittingPresenter.cpp b/qt/scientific_interfaces/EnggDiffraction/EnggDiffGSASFittingPresenter.cpp
index f395c8e2c24..099fbc6e196 100644
--- a/qt/scientific_interfaces/EnggDiffraction/EnggDiffGSASFittingPresenter.cpp
+++ b/qt/scientific_interfaces/EnggDiffraction/EnggDiffGSASFittingPresenter.cpp
@@ -2,6 +2,20 @@
#include "EnggDiffGSASRefinementMethod.h"
#include "MantidQtWidgets/LegacyQwt/QwtHelper.h"
+namespace {
+
+std::string addRunNumberToGSASIIProjectFile(
+ const std::string &filename,
+ const MantidQt::CustomInterfaces::RunLabel &runLabel) {
+ const auto dotPosition = filename.find_last_of(".");
+ return filename.substr(0, dotPosition) + "_" +
+ std::to_string(runLabel.runNumber) + "_" +
+ std::to_string(runLabel.bank) +
+ filename.substr(dotPosition, filename.length());
+}
+
+} // anonymous namespace
+
namespace MantidQt {
namespace CustomInterfaces {
@@ -34,7 +48,7 @@ void EnggDiffGSASFittingPresenter::notify(
case IEnggDiffGSASFittingPresenter::RefineAll:
processRefineAll();
break;
-
+
case IEnggDiffGSASFittingPresenter::SelectRun:
processSelectRun();
break;
@@ -53,13 +67,23 @@ std::vector<GSASIIRefineFitPeaksParameters>
EnggDiffGSASFittingPresenter::collectAllInputParameters() const {
const auto runLabels = m_multiRunWidget->getAllRunLabels();
std::vector<GSASIIRefineFitPeaksParameters> inputParams;
+ std::vector<std::string> GSASIIProjectFiles;
inputParams.reserve(runLabels.size());
+ GSASIIProjectFiles.reserve(runLabels.size());
const auto refinementMethod = m_view->getRefinementMethod();
const auto instParamFile = m_view->getInstrumentFileName();
const auto phaseFiles = m_view->getPhaseFileNames();
const auto pathToGSASII = m_view->getPathToGSASII();
const auto GSASIIProjectFile = m_view->getGSASIIProjectPath();
+ if (runLabels.size() == 1) {
+ GSASIIProjectFiles = std::vector<std::string>({GSASIIProjectFile});
+ } else {
+ for (const auto &runLabel : runLabels) {
+ GSASIIProjectFiles.push_back(
+ addRunNumberToGSASIIProjectFile(GSASIIProjectFile, runLabel));
+ }
+ }
const auto dMin = m_view->getPawleyDMin();
const auto negativeWeight = m_view->getPawleyNegativeWeight();
@@ -68,11 +92,13 @@ EnggDiffGSASFittingPresenter::collectAllInputParameters() const {
const auto refineSigma = m_view->getRefineSigma();
const auto refineGamma = m_view->getRefineGamma();
- for (const auto &runLabel : runLabels) {
+ for (size_t i = 0; i < runLabels.size(); i++) {
+ const auto runLabel = runLabels[i];
const auto inputWS = *(m_multiRunWidget->getFocusedRun(runLabel));
+
inputParams.push_back(GSASIIRefineFitPeaksParameters(
- inputWS, runLabel, refinementMethod, instParamFile, phaseFiles,
- pathToGSASII, GSASIIProjectFile, dMin, negativeWeight, xMin, xMax,
+ inputWS, runLabels[i], refinementMethod, instParamFile, phaseFiles,
+ pathToGSASII, GSASIIProjectFiles[i], dMin, negativeWeight, xMin, xMax,
refineSigma, refineGamma));
}
return inputParams;
diff --git a/qt/scientific_interfaces/EnggDiffraction/EnggDiffractionQtTabGSAS.ui b/qt/scientific_interfaces/EnggDiffraction/EnggDiffractionQtTabGSAS.ui
index 4d59814f469..7bdd172d333 100644
--- a/qt/scientific_interfaces/EnggDiffraction/EnggDiffractionQtTabGSAS.ui
+++ b/qt/scientific_interfaces/EnggDiffraction/EnggDiffractionQtTabGSAS.ui
@@ -117,7 +117,7 @@
<item row="3" column="0">
<widget class="QLabel" name="label_gsasProjPath">
<property name="toolTip">
- <string>The name of a new *.gpx project to write refinement results out to. This can be opened and used for more complex refinements in GSAS-II</string>
+ <string><html><head/><body><p>The name of a new *.gpx project to write refinement results out to. This can be opened and used for more complex refinements in GSAS-II.</p><p>Note, if refining more than one run, the run number and bank ID will be appended to this</p></body></html></string>
</property>
<property name="text">
<string>New GSAS-II Project</string>
diff --git a/qt/scientific_interfaces/test/EnggDiffGSASFittingPresenterTest.h b/qt/scientific_interfaces/test/EnggDiffGSASFittingPresenterTest.h
index e6e5f865be8..591b000d5c1 100644
--- a/qt/scientific_interfaces/test/EnggDiffGSASFittingPresenterTest.h
+++ b/qt/scientific_interfaces/test/EnggDiffGSASFittingPresenterTest.h
@@ -232,13 +232,13 @@ public:
const GSASIIRefineFitPeaksParameters params1(
WorkspaceCreationHelper::create2DWorkspaceBinned(1, 100),
RunLabel(123, 1), GSASRefinementMethod::RIETVELD, "Instrument file",
- {"Phase1", "Phase2"}, "GSASHOME", "GPX.gpx", boost::none, boost::none,
- 10000, 40000, true, false);
+ {"Phase1", "Phase2"}, "GSASHOME", "GPX_123_1.gpx", boost::none,
+ boost::none, 10000, 40000, true, false);
const GSASIIRefineFitPeaksParameters params2(
WorkspaceCreationHelper::create2DWorkspaceBinned(2, 200),
RunLabel(456, 2), GSASRefinementMethod::RIETVELD, "Instrument file",
- {"Phase1", "Phase2"}, "GSASHOME", "GPX.gpx", boost::none, boost::none,
- 10000, 40000, true, false);
+ {"Phase1", "Phase2"}, "GSASHOME", "GPX_456_2.gpx", boost::none,
+ boost::none, 10000, 40000, true, false);
const std::vector<RunLabel> runLabels({params1.runLabel, params2.runLabel});
EXPECT_CALL(*m_mockMultiRunWidgetPtr, getAllRunLabels())
@@ -262,7 +262,7 @@ public:
.WillOnce(Return(params1.gsasHome));
EXPECT_CALL(*m_mockViewPtr, getGSASIIProjectPath())
.Times(1)
- .WillOnce(Return(params1.gsasProjectFile));
+ .WillOnce(Return("GPX.gpx"));
EXPECT_CALL(*m_mockViewPtr, getPawleyDMin())
.Times(1)
.WillOnce(Return(params1.dMin));
--
GitLab