From 21e55d4ed79ef17d8c424d2068bff76f9c8b81b1 Mon Sep 17 00:00:00 2001
From: Peter Parker <peter.parker@stfc.ac.uk>
Date: Thu, 19 Jul 2012 15:04:08 +0100
Subject: [PATCH] Refs #4868 - Correct ws names for result of seq
FuryFit/ConvFit.
* Pass extra details to Python functions where appropriate.
* Cosmetic change to a label in the interface.
* Add some divider comments to break up the code in IDA.py.
---
.../inc/MantidQtCustomInterfaces/ConvFit.h | 4 +-
.../inc/MantidQtCustomInterfaces/FuryFit.h | 3 +-
.../inc/MantidQtCustomInterfaces/IDATab.h | 2 +
.../IndirectDataAnalysis.ui | 2 +-
.../MantidQt/CustomInterfaces/src/ConvFit.cpp | 104 ++++++++++++------
.../MantidQt/CustomInterfaces/src/FuryFit.cpp | 37 ++++---
.../MantidQt/CustomInterfaces/src/IDATab.cpp | 8 ++
.../scripts/Inelastic/IndirectDataAnalysis.py | 64 +++++++----
8 files changed, 146 insertions(+), 78 deletions(-)
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h
index e10fa2fb1d8..4302f1285dd 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h
@@ -56,7 +56,9 @@ namespace IDA
boost::shared_ptr<Mantid::API::CompositeFunction> createFunction(bool tie=false);
QtProperty* createLorentzian(const QString &);
void populateFunction(boost::shared_ptr<Mantid::API::IFunction>, boost::shared_ptr<Mantid::API::IFunction>, QtProperty*, const std::string & pref, const bool tie=false);
-
+ QString fitTypeString() const;
+ QString backgroundString() const;
+
QIntValidator * m_intVal;
QtStringPropertyManager* m_stringManager;
QtTreePropertyBrowser* m_cfTree;
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/FuryFit.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/FuryFit.h
index 96a0fa8c45d..39a2f66c680 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/FuryFit.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/FuryFit.h
@@ -53,7 +53,8 @@ namespace IDA
boost::shared_ptr<Mantid::API::IFunction> createUserFunction(const QString & name, bool tie=false);
QtProperty* createExponential(const QString &);
QtProperty* createStretchedExp(const QString &);
-
+ QString fitTypeString() const;
+
QIntValidator * m_intVal;
QtStringPropertyManager* m_stringManager;
QtTreePropertyBrowser* m_ffTree; ///< FuryFit Property Browser
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IDATab.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IDATab.h
index aeff9360cac..fe8fbc9ada4 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IDATab.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IDATab.h
@@ -72,6 +72,8 @@ namespace IDA
/// Returns a handle to the UI form object stored in the IndirectDataAnalysis class.
Ui::IndirectDataAnalysis & uiForm();
+ /// Returns a const handle to the UI form object stored in the IndirectDataAnalysis class.
+ const Ui::IndirectDataAnalysis & uiForm() const;
/// Returns a handle to the DoubleEditorFactory object stored in the IndirectDataAnalysis class.
DoubleEditorFactory * doubleEditorFactory();
/// Returns a handle to the QtCheckBoxFactory object stored in the IndirectDataAnalysis class.
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IndirectDataAnalysis.ui b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IndirectDataAnalysis.ui
index fd97689128e..f1831edd988 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IndirectDataAnalysis.ui
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IndirectDataAnalysis.ui
@@ -546,7 +546,7 @@
<item>
<widget class="QLabel" name="furyfit_lbSpectra" >
<property name="text" >
- <string>Spectra:</string>
+ <string>Spectrum:</string>
</property>
</widget>
</item>
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp b/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp
index 950013a4fea..69c3fbda5fe 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp
@@ -141,30 +141,11 @@ namespace IDA
Mantid::API::CompositeFunction_sptr function = createFunction();
// get output name
- QString ftype = "";
- switch ( uiForm().confit_cbFitType->currentIndex() )
- {
- case 0:
- ftype += "Delta"; break;
- case 1:
- ftype += "1L"; break;
- case 2:
- ftype += "2L"; break;
- default:
- break;
- }
- switch ( uiForm().confit_cbBackground->currentIndex() )
- {
- case 0:
- ftype += "FixF_s"; break;
- case 1:
- ftype += "FitF_s"; break;
- case 2:
- ftype += "FitL_s"; break;
- }
+ QString ftype = fitTypeString();
+ QString bg = backgroundString();
QString outputNm = runPythonCode(QString("from IndirectCommon import getWSprefix\nprint getWSprefix('") + QString::fromStdString(m_cfInputWSName) + QString("')\n")).trimmed();
- outputNm += QString("conv_") + ftype + uiForm().confit_leSpecNo->text();
+ outputNm += QString("conv_") + ftype + bg + uiForm().confit_leSpecNo->text();
std::string output = outputNm.toStdString();
Mantid::API::IAlgorithm_sptr alg = Mantid::API::AlgorithmManager::Instance().create("Fit");
@@ -518,6 +499,67 @@ namespace IDA
}
}
+ /**
+ * Generate a string to describe the fit type selected by the user.
+ * Used when naming the resultant workspaces.
+ *
+ * Assertions used to guard against any future changes that dont take
+ * workspace naming into account.
+ *
+ * @returns the generated QString.
+ */
+ QString ConvFit::fitTypeString() const
+ {
+ QString fitType("");
+
+ if( m_cfBlnMng->value(m_cfProp["UseDeltaFunc"]) )
+ fitType += "Delta";
+
+ switch ( uiForm().confit_cbFitType->currentIndex() )
+ {
+ case 0:
+ break;
+ case 1:
+ fitType += "1L"; break;
+ case 2:
+ fitType += "2L"; break;
+ default:
+ assert( false ); // Should never happen.
+ }
+
+ // We should never get to a stage where the user is allowed to
+ // continue having not selected at least one fit - be it
+ // Lorentzian, delta, or both.
+ assert( ! fitType.isEmpty() );
+
+ return fitType;
+ }
+
+ /**
+ * Generate a string to describe the background selected by the user.
+ * Used when naming the resultant workspaces.
+ *
+ * Assertions used to guard against any future changes that dont take
+ * workspace naming into account.
+ *
+ * @returns the generated QString.
+ */
+ QString ConvFit::backgroundString() const
+ {
+ switch ( uiForm().confit_cbBackground->currentIndex() )
+ {
+ case 0:
+ return "FixF_s";
+ case 1:
+ return "FitF_s";
+ case 2:
+ return "FitL_s";
+ default:
+ assert( false ); // Should never happen.
+ return "";
+ }
+ }
+
void ConvFit::typeSelection(int index)
{
m_cfTree->removeProperty(m_cfProp["Lorentzian1"]);
@@ -714,19 +756,8 @@ namespace IDA
return;
}
- QString bg = uiForm().confit_cbBackground->currentText();
- if ( bg == "Fixed Flat" )
- {
- bg = "FixF";
- }
- else if ( bg == "Fit Flat" )
- {
- bg = "FitF";
- }
- else if ( bg == "Fit Linear" )
- {
- bg = "FitL";
- }
+ QString ftype = fitTypeString();
+ QString bg = backgroundString();
Mantid::API::CompositeFunction_sptr func = createFunction();
std::string function = std::string(func->asString());
@@ -748,7 +779,8 @@ namespace IDA
pyInput +=
"bg = '" + bg + "'\n"
- "confitSeq(input, func, startx, endx, save, plot, bg, specMin, specMax)\n";
+ "ftype = '" + ftype + "'\n"
+ "confitSeq(input, func, startx, endx, save, plot, ftype, bg, specMin, specMax)\n";
QString pyOutput = runPythonCode(pyInput);
}
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/src/FuryFit.cpp b/Code/Mantid/MantidQt/CustomInterfaces/src/FuryFit.cpp
index c3f0b03f730..81f3c342d1b 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/FuryFit.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/FuryFit.cpp
@@ -103,7 +103,7 @@ namespace IDA
auto function = createFunction();
uiForm().furyfit_ckPlotGuess->setChecked(false);
-
+
const int fitType = uiForm().furyfit_cbFitType->currentIndex();
if ( uiForm().furyfit_ckConstrainIntensities->isChecked() )
@@ -122,20 +122,7 @@ namespace IDA
break;
}
}
- QString ftype;
- switch ( fitType )
- {
- case 0:
- ftype = "1E_s"; break;
- case 1:
- ftype = "2E_s"; break;
- case 2:
- ftype = "1S_s"; break;
- case 3:
- ftype = "1E1S_s"; break;
- default:
- ftype = "s"; break;
- }
+ QString ftype = fitTypeString();
plotInput();
if ( m_ffInputWS == NULL )
@@ -324,6 +311,23 @@ namespace IDA
return prop;
}
+ QString FuryFit::fitTypeString() const
+ {
+ switch ( uiForm().furyfit_cbFitType->currentIndex() )
+ {
+ case 0:
+ return "1E_s";
+ case 1:
+ return "2E_s";
+ case 2:
+ return "1S_s";
+ case 3:
+ return "1E1S_s";
+ default:
+ return "s";
+ };
+ }
+
void FuryFit::typeSelection(int index)
{
m_ffTree->clear();
@@ -485,12 +489,13 @@ namespace IDA
QString pyInput = "from IndirectDataAnalysis import furyfitSeq\n"
"input = '" + QString::fromStdString(m_ffInputWSName) + "'\n"
"func = r'" + QString::fromStdString(function) + "'\n"
+ "ftype = '" + fitTypeString() + "'\n"
"startx = " + m_ffProp["StartX"]->valueText() + "\n"
"endx = " + m_ffProp["EndX"]->valueText() + "\n"
"plot = '" + uiForm().furyfit_cbPlotOutput->currentText() + "'\n"
"save = ";
pyInput += uiForm().furyfit_ckSaveSeq->isChecked() ? "True\n" : "False\n";
- pyInput += "furyfitSeq(input, func, startx, endx, save, plot)\n";
+ pyInput += "furyfitSeq(input, func, ftype, startx, endx, save, plot)\n";
QString pyOutput = runPythonCode(pyInput);
}
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/src/IDATab.cpp b/Code/Mantid/MantidQt/CustomInterfaces/src/IDATab.cpp
index 768f1f437ce..e46770d067d 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/IDATab.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/IDATab.cpp
@@ -172,6 +172,14 @@ namespace IDA
{
return m_parent->m_uiForm;
}
+
+ /**
+ * @returns a const handle to the UI form object stored in the IndirectDataAnalysis class.
+ */
+ const Ui::IndirectDataAnalysis & IDATab::uiForm() const
+ {
+ return m_parent->m_uiForm;
+ }
/**
* @returns a handle to the DoubleEditorFactory object stored in the IndirectDataAnalysis class.
diff --git a/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py b/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
index 862fbd34316..8ca949b8afd 100644
--- a/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
+++ b/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
@@ -5,6 +5,10 @@ from IndirectCommon import *
from mantid import config, logger
import math, re, os.path
+##############################################################################
+# Misc. Helper Functions
+##############################################################################
+
def concatWSs(workspaces, unit, name):
dataX = []
dataY = []
@@ -43,6 +47,10 @@ def trimData(nSpec, vals, min, max):
result.append(val)
return result
+##############################################################################
+# ConvFit
+##############################################################################
+
def confitParsToWS(Table, Data, BackG='FixF', specMin=0, specMax=-1):
if ( specMax == -1 ):
specMax = mtd[Data].getNumberHistograms() - 1
@@ -70,8 +78,7 @@ def confitParsToWS(Table, Data, BackG='FixF', specMin=0, specMax=-1):
dataE.append(ws.cell(row,eCol))
else:
nSpec -= 1
- suffix = str(nSpec / 2) + 'L' + BackG
- outNm = Table + suffix
+ outNm = Table + "_Workspace"
xAxisTrimmed = trimData(nSpec, xAxisVals, specMin, specMax)
CreateWorkspace(OutputWorkspace=outNm, DataX=xAxisTrimmed, DataY=dataY, DataE=dataE,
Nspec=nSpec, UnitX='MomentumTransfer', VerticalAxisUnit='Text',
@@ -94,27 +101,32 @@ def confitPlotSeq(inputWS, plot):
plotSpecs.append(i)
mp.plotSpectrum(inputWS, plotSpecs, True)
-def confitSeq(inputWS, func, startX, endX, save, plot, bg, specMin, specMax):
+def confitSeq(inputWS, func, startX, endX, save, plot, ftype, bg, specMin, specMax, Verbose=True):
StartTime('ConvFit')
- Verbose = True
workdir = config['defaultsave.directory']
input = inputWS+',i' + str(specMin)
if (specMax == -1):
specMax = mtd[inputWS].getNumberHistograms() - 1
for i in range(specMin + 1, specMax + 1):
input += ';'+inputWS+',i'+str(i)
- outNm = getWSprefix(inputWS) + 'conv_'
+ outNm = getWSprefix(inputWS) + 'conv_' + ftype + bg + "_s" + str(specMin) + "_to_" + str(specMax)
if Verbose:
logger.notice(func)
PlotPeakByLogValue(Input=input, OutputWorkspace=outNm, Function=func,
StartX=startX, EndX=endX, FitType='Sequential')
wsname = confitParsToWS(outNm, inputWS, bg, specMin, specMax)
+ RenameWorkspace(InputWorkspace=outNm,
+ OutputWorkspace=outNm + "_Parameters")
if save:
SaveNexusProcessed(InputWorkspace=wsname, Filename=wsname+'.nxs')
if plot != 'None':
confitPlotSeq(wsname, plot)
EndTime('ConvFit')
+##############################################################################
+# Elwin
+##############################################################################
+
def elwin(inputFiles, eRange, Save=False, Verbose=True, Plot=False):
StartTime('ElWin')
Verbose = True
@@ -175,6 +187,15 @@ def elwinPlot(eq1,eq2):
layer = graph2.activeLayer()
layer.setScale(mp.Layer.Bottom, 0.0, lastXeq2)
+##############################################################################
+# Fury
+##############################################################################
+
+def furyPlot(inWS, spec):
+ graph = mp.plotSpectrum(inWS, spec)
+ layer = graph.activeLayer()
+ layer.setScale(mp.Layer.Left, 0, 1.0)
+
def fury(sam_files, res_file, rebinParam, RES=True, Save=False, Verbose=False,
Plot=False):
StartTime('Fury')
@@ -250,11 +271,10 @@ def fury(sam_files, res_file, rebinParam, RES=True, Save=False, Verbose=False,
furyPlot(outWSlist, specrange)
EndTime('Fury')
return outWSlist
-
-def furyPlot(inWS, spec):
- graph = mp.plotSpectrum(inWS, spec)
- layer = graph.activeLayer()
- layer.setScale(mp.Layer.Left, 0, 1.0)
+
+##############################################################################
+# FuryFit
+##############################################################################
def furyfitParsToWS(Table, Data):
dataX = createQaxis(Data)
@@ -291,13 +311,7 @@ def furyfitParsToWS(Table, Data):
stretched += 1 # are stretched exponentials
else:
nSpec -= 1
- suffix = ''
- nE = ( nSpec / 2 ) - stretched
- if ( nE > 0 ):
- suffix += str(nE) + 'E'
- if ( stretched > 0 ):
- suffix += str(stretched) + 'S'
- wsname = Table + suffix
+ wsname = Table + "_Workspace"
CreateWorkspace(OutputWorkspace=wsname, DataX=xAxisVals, DataY=dataY, DataE=dataE,
Nspec=nSpec, UnitX='MomentumTransfer', VerticalAxisUnit='Text',
VerticalAxisValues=names)
@@ -321,20 +335,20 @@ def furyfitPlotSeq(inputWS, Plot):
plotSpecs.append(i)
mp.plotSpectrum(inputWS, plotSpecs, True)
-def furyfitSeq(inputWS, func, startx, endx, Save, Plot):
+def furyfitSeq(inputWS, func, ftype, startx, endx, Save, Plot, Verbose = True):
StartTime('FuryFit')
- Verbose = True
workdir = config['defaultsave.directory']
input = inputWS+',i0'
nHist = mtd[inputWS].getNumberHistograms()
for i in range(1,nHist):
input += ';'+inputWS+',i'+str(i)
- outNm = getWSprefix(inputWS) + 'fury_'
+ outNm = getWSprefix(inputWS) + 'fury_' + ftype + "0_to_" + str(nHist-1)
if Verbose:
logger.notice(func)
PlotPeakByLogValue(Input=input, OutputWorkspace=outNm, Function=func,
StartX=startx, EndX=endx, FitType='Sequential')
wsname = furyfitParsToWS(outNm, inputWS)
+ RenameWorkspace(InputWorkspace=outNm, OutputWorkspace=outNm+"_Parameters")
if Save:
opath = os.path.join(workdir, wsname+'.nxs') # path name for nxs file
SaveNexusProcessed(InputWorkspace=wsname, Filename=opath)
@@ -438,6 +452,10 @@ def furyfitMult(inputWS, func, startx, endx, Save, Plot):
furyfitPlotMult(wsname, Plot)
EndTime('FuryFit')
+##############################################################################
+# MSDFit
+##############################################################################
+
def msdfitParsToWS(Table, xData):
dataX = xData
ws = mtd[Table+'_Table']
@@ -594,9 +612,9 @@ def plotInput(inputfiles,spectra=[]):
graph = mp.plotSpectrum(workspaces,0)
layer = graph.activeLayer().setTitle(", ".join(workspaces))
-###############################################################################
-## abscor #####################################################################
-###############################################################################
+##############################################################################
+# AppCorr
+##############################################################################
def CubicFit(inputWS, spec, Verbose=False):
'''Uses the Mantid Fit Algorithm to fit a quadratic to the inputWS
--
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