From d07b830c32ef4125ff1370661e56a84a65a9fae5 Mon Sep 17 00:00:00 2001
From: Andrei Savici <saviciat@ornl.gov>
Date: Thu, 28 Jul 2016 17:20:27 -0400
Subject: [PATCH] Re #17068. Allow negative determinant for UB
---
.../Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h | 2 +-
Framework/Geometry/src/Crystal/OrientedLattice.cpp | 5 +++--
2 files changed, 4 insertions(+), 3 deletions(-)
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h b/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h
index f081fea41b7..3eff8c2a26d 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h
@@ -56,7 +56,7 @@ public:
// Access private variables
const Kernel::DblMatrix &getU() const;
const Kernel::DblMatrix &getUB() const;
- void setU(const Kernel::DblMatrix &newU, const bool force = false);
+ void setU(const Kernel::DblMatrix &newU, const bool force = true);
void setUB(const Kernel::DblMatrix &newUB);
// get u and v vectors for Horace/Mslice
Kernel::V3D getuVector() const;
diff --git a/Framework/Geometry/src/Crystal/OrientedLattice.cpp b/Framework/Geometry/src/Crystal/OrientedLattice.cpp
index 13488988894..ee471a8167d 100644
--- a/Framework/Geometry/src/Crystal/OrientedLattice.cpp
+++ b/Framework/Geometry/src/Crystal/OrientedLattice.cpp
@@ -104,7 +104,8 @@ void OrientedLattice::setU(const DblMatrix &newU, const bool force) {
/** Sets the UB matrix and recalculates lattice parameters
@param newUB :: the new UB matrix*/
void OrientedLattice::setUB(const DblMatrix &newUB) {
- if (UB.determinant() > 0) {
+ //check if determinant is close to 0. The 1e-10 value is arbitrary
+ if (std::fabs(newUB.determinant()) > 1e-10) {
UB = newUB;
DblMatrix newGstar, B;
newGstar = newUB.Tprime() * newUB;
@@ -113,7 +114,7 @@ void OrientedLattice::setUB(const DblMatrix &newUB) {
B.Invert();
U = newUB * B;
} else
- throw std::invalid_argument("determinant of UB is not greater than 0");
+ throw std::invalid_argument("determinant of UB is too close to 0");
}
/** Calculate the hkl corresponding to a given Q-vector
--
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