From 720b6bcbbd34523c1a53a8fbbbe18433a80bb77d Mon Sep 17 00:00:00 2001
From: Wenduo Zhou <zhouw@ornl.gov>
Date: Mon, 22 Oct 2012 11:31:08 -0400
Subject: [PATCH] Add Zscore to output. Refs #5858.
---
.../CurveFitting/src/FitPowderDiffPeaks.cpp | 77 ++++++++++++++++---
1 file changed, 65 insertions(+), 12 deletions(-)
diff --git a/Code/Mantid/Framework/CurveFitting/src/FitPowderDiffPeaks.cpp b/Code/Mantid/Framework/CurveFitting/src/FitPowderDiffPeaks.cpp
index 7c9cc9eeed0..28abbfd0b04 100644
--- a/Code/Mantid/Framework/CurveFitting/src/FitPowderDiffPeaks.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/FitPowderDiffPeaks.cpp
@@ -2,6 +2,8 @@
#include "MantidKernel/ListValidator.h"
#include "MantidKernel/ArrayProperty.h"
+#include "MantidKernel/Statistics.h"
+#include "MantidKernel/Statistics.h"
#include "MantidAPI/TableRow.h"
#include "MantidAPI/FunctionDomain1D.h"
@@ -82,17 +84,21 @@ namespace CurveFitting
"Output Workspace2D for the fitted peaks. ");
// Input/output peaks table workspace
- declareProperty(new API::WorkspaceProperty<DataObjects::TableWorkspace>("PeaksParametersWorkspace", "AnonymousPeak", Direction::Input),
+ declareProperty(new API::WorkspaceProperty<DataObjects::TableWorkspace>("BraggPeakParameterWorkspace", "AnonymousPeak", Direction::Input),
"TableWorkspace containg all peaks' parameters.");
// Input and output instrument parameters table workspace
- declareProperty(new API::WorkspaceProperty<DataObjects::TableWorkspace>("InstrumentParametersWorkspace", "AnonymousInstrument", Direction::InOut),
+ declareProperty(new API::WorkspaceProperty<DataObjects::TableWorkspace>("InstrumentParameterWorkspace", "AnonymousInstrument", Direction::InOut),
"TableWorkspace containg instrument's parameters.");
// Workspace to output fitted peak parameters
- declareProperty(new WorkspaceProperty<TableWorkspace>("OutputPeaksParameterWorkspace", "AnonymousOut2", Direction::Output),
+ declareProperty(new WorkspaceProperty<TableWorkspace>("OutputBraggPeakParameterWorkspace", "AnonymousOut2", Direction::Output),
"Output TableWorkspace containing the fitted peak parameters for each peak.");
+ // Zscore table workspace
+ declareProperty(new WorkspaceProperty<TableWorkspace>("OutputZscoreWorkspace", "ZscoreTable", Direction::Output),
+ "Output TableWorkspace containing the Zscore of the fitted peak parameters. ");
+
// Workspace index of the
declareProperty("WorkspaceIndex", 0, "Worskpace index for the data to refine against.");
@@ -120,8 +126,8 @@ namespace CurveFitting
throw std::invalid_argument("Input workspaceindex is out of range.");
}
- DataObjects::TableWorkspace_sptr peakWS = this->getProperty("PeaksParametersWorkspace");
- DataObjects::TableWorkspace_sptr parameterWS = this->getProperty("InstrumentParametersWorkspace");
+ DataObjects::TableWorkspace_sptr peakWS = this->getProperty("BraggPeakParameterWorkspace");
+ DataObjects::TableWorkspace_sptr parameterWS = this->getProperty("InstrumentParameterWorkspace");
double tofmin = getProperty("MinTOF");
double tofmax = getProperty("MaxTOF");
@@ -158,8 +164,11 @@ namespace CurveFitting
// 5. Create Output
// a) Create a Table workspace for peak profile
- TableWorkspace_sptr outputpeaksws = genPeakParametersWorkspace(goodfitpeaks, goodfitchi2);
- setProperty("OutputPeaksParameterWorkspace", outputpeaksws);
+ pair<TableWorkspace_sptr, TableWorkspace_sptr> tables = genPeakParametersWorkspace(goodfitpeaks, goodfitchi2);
+ TableWorkspace_sptr outputpeaksws = tables.first;
+ TableWorkspace_sptr ztablews = tables.second;
+ setProperty("OutputBraggPeakParameterWorkspace", outputpeaksws);
+ setProperty("OutputZscoreWorkspace", ztablews);
// b) Create output data workspace (as a middle stage product)
Workspace2D_sptr outdataws = genOutputFittedPatternWorkspace(mPeakData, workspaceindex);
@@ -1168,7 +1177,7 @@ namespace CurveFitting
//----------------------------------------------------------------------------------------------
- /** Create a Workspace2D for fitted peaks (pattern)
+ /** Create a Workspace2D for fitted peaks (pattern) and also the workspace for Zscores!
*/
Workspace2D_sptr FitPowderDiffPeaks::genOutputFittedPatternWorkspace(std::vector<double> pattern, int workspaceindex)
{
@@ -1286,7 +1295,7 @@ namespace CurveFitting
* Table has column as H, K, L, d_h, X0, A(lpha), B(eta), S(igma), Chi2
* Each row is a peak
*/
- TableWorkspace_sptr FitPowderDiffPeaks::genPeakParametersWorkspace(
+ pair<TableWorkspace_sptr, TableWorkspace_sptr> FitPowderDiffPeaks::genPeakParametersWorkspace(
std::vector<std::vector<int> > goodfitpeaks, std::vector<double> goodfitchi2s)
{
// 1. Generate the TableWorkspace
@@ -1325,6 +1334,7 @@ namespace CurveFitting
std::sort(dhkls.begin(), dhkls.end());
// 4. Add the peak data to each row
+ vector<double> vectofh, vecalpha, vecbeta, vecsigma;
for (size_t i = 0; i < dhkls.size(); ++i)
{
CurveFitting::BackToBackExponential_sptr peak = mPeaks[dhkls[i].second];
@@ -1347,6 +1357,11 @@ namespace CurveFitting
double p_x = peak->getParameter("X0");
double p_s = peak->getParameter("S");
+ vectofh.push_back(p_x);
+ vecalpha.push_back(p_a);
+ vecbeta.push_back(p_b);
+ vecsigma.push_back(p_s);
+
newrow << p_x << p_i << p_a << p_b << p_s;
outbuf << setw(10) << setprecision(5) << p_x
@@ -1357,9 +1372,7 @@ namespace CurveFitting
// iii. chi2
double chi2 = goodfitchi2s[i];
-
newrow << chi2;
-
outbuf << setw(10) << setprecision(5) << chi2 << endl;
} // FOREACH Peak
@@ -1371,7 +1384,47 @@ namespace CurveFitting
ofile << outbuf.str();
ofile.close();
- return tablews;
+ // 6. Start to calculate Z-scores
+ vector<double> zcentres = Kernel::getZscore(vectofh);
+ vector<double> zalphas = Kernel::getZscore(vecalpha);
+ vector<double> zbetas = Kernel::getZscore(vecbeta);
+ vector<double> zsigma = Kernel::getZscore(vecsigma);
+
+ // 7. Build table workspace for Z scores
+ TableWorkspace* ztablewsptr = new TableWorkspace();
+ TableWorkspace_sptr ztablews = TableWorkspace_sptr(ztablewsptr);
+
+ ztablews->addColumn("int", "H");
+ ztablews->addColumn("int", "K");
+ ztablews->addColumn("int", "L");
+
+ ztablews->addColumn("double", "d_h");
+ ztablews->addColumn("double", "Z_TOF_h");
+ ztablews->addColumn("double", "Z_Alpha");
+ ztablews->addColumn("double", "Z_Beta");
+ ztablews->addColumn("double", "Z_Sigma");
+
+ // 8. Set values
+ for (size_t i = 0; i < dhkls.size(); ++i)
+ {
+ TableRow newrow = ztablews->appendRow();
+
+ // i. H, K, L, d_h
+ double dh = dhkls[i].first;
+ std::vector<int> hkl = dhkls[i].second;
+
+ newrow << hkl[0] << hkl[1] << hkl[2] << dh;
+
+ // ii. Z scores
+ double p_x = zcentres[i];
+ double p_a = zalphas[i];
+ double p_b = zbetas[i];
+ double p_s = zsigma[i];
+
+ newrow << p_x << p_a << p_b << p_s;
+ }
+
+ return make_pair(tablews, ztablews);
}
//----------------------------------------------------------------------------------------------
--
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