From 524aa2439519365a9f0801d79d223de5a98fad2d Mon Sep 17 00:00:00 2001
From: Vickie Lynch <lynchve@ornl.gov>
Date: Wed, 21 Oct 2015 11:14:36 -0400
Subject: [PATCH] Refs #14072 do not divide chisq by DOF twice
---
.../OptimizeLatticeForCellType.h | 2 +-
.../src/OptimizeLatticeForCellType.cpp | 29 +++++++++----------
2 files changed, 15 insertions(+), 16 deletions(-)
diff --git a/Framework/Crystal/inc/MantidCrystal/OptimizeLatticeForCellType.h b/Framework/Crystal/inc/MantidCrystal/OptimizeLatticeForCellType.h
index 501d65901c0..fb4caa904d1 100644
--- a/Framework/Crystal/inc/MantidCrystal/OptimizeLatticeForCellType.h
+++ b/Framework/Crystal/inc/MantidCrystal/OptimizeLatticeForCellType.h
@@ -71,7 +71,7 @@ private:
bool edgePixel(DataObjects::PeaksWorkspace_sptr ws, std::string bankName,
int col, int row, int Edge);
Kernel::DblMatrix aMatrix(std::vector<double> lattice);
- void calculateErrors(size_t npeaks, std::string inname, std::string cell_type,
+ void calculateErrors(std::string inname, std::string cell_type,
std::vector<double> &Params, std::vector<double> &sigabc,
double chisq);
};
diff --git a/Framework/Crystal/src/OptimizeLatticeForCellType.cpp b/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
index 26327af7378..a426f3b0196 100644
--- a/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
+++ b/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
@@ -95,7 +95,7 @@ void OptimizeLatticeForCellType::exec() {
runWS.push_back(ws);
if (perRun) {
- std::vector<std::pair<std::string, bool>> criteria;
+ std::vector<std::pair<std::string, bool> > criteria;
// Sort by run number
criteria.push_back(std::pair<std::string, bool>("runnumber", true));
ws->sort(criteria);
@@ -144,7 +144,8 @@ void OptimizeLatticeForCellType::exec() {
IAlgorithm_sptr fit_alg;
try {
fit_alg = createChildAlgorithm("Fit", -1, -1, false);
- } catch (Exception::NotFoundError &) {
+ }
+ catch (Exception::NotFoundError &) {
g_log.error("Can't locate Fit algorithm");
throw;
}
@@ -207,8 +208,7 @@ void OptimizeLatticeForCellType::exec() {
OrientedLattice latt = peakWS->mutableSample().getOrientedLattice();
DblMatrix UBnew = latt.getUB();
- calculateErrors(n_peaks, runWS[i_run]->getName(), cell_type, Params, sigabc,
- chisq);
+ calculateErrors(runWS[i_run]->getName(), cell_type, Params, sigabc, chisq);
OrientedLattice o_lattice;
o_lattice.setUB(UBnew);
@@ -263,9 +263,9 @@ void OptimizeLatticeForCellType::exec() {
runWS[i_run]->getName() +
".integrate");
savePks_alg->executeAsChildAlg();
- g_log.notice() << "See output file: "
- << outputdir + "ls" + runWS[i_run]->getName() +
- ".integrate"
+ g_log.notice() << "See output file: " << outputdir + "ls" +
+ runWS[i_run]->getName() +
+ ".integrate"
<< "\n";
// Save UB
Mantid::API::IAlgorithm_sptr saveUB_alg =
@@ -527,14 +527,15 @@ DblMatrix OptimizeLatticeForCellType::aMatrix(std::vector<double> lattice) {
@param sigabc errors of optimized parameters
@param chisq chisq from optimization
*/
-void OptimizeLatticeForCellType::calculateErrors(
- size_t npeaks, std::string inname, std::string cell_type,
- std::vector<double> &Params, std::vector<double> &sigabc, double chisq) {
- double result = chisq;
+void OptimizeLatticeForCellType::calculateErrors(std::string inname,
+ std::string cell_type,
+ std::vector<double> &Params,
+ std::vector<double> &sigabc,
+ double chisq) {
+
for (size_t i = 0; i < sigabc.size(); i++)
sigabc[i] = 0.0;
- size_t nDOF = 3 * (npeaks - 3);
int MAX_STEPS = 10; // evaluate approximation using deltas
// ranging over 10 orders of magnitudue
double START_DELTA = 1.0e-2; // start with change of 1%
@@ -626,10 +627,8 @@ void OptimizeLatticeForCellType::calculateErrors(
}
}
- delta = result / (double)nDOF;
-
for (size_t i = 0; i < std::min<size_t>(7, sigabc.size()); i++)
- sigabc[i] = sqrt(delta) * sigabc[i];
+ sigabc[i] = sqrt(chisq) * sigabc[i];
}
} // namespace Algorithm
} // namespace Mantid
--
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