From 3ee6e5ad168f192ff356dcfb42a6f94d15b36cfd Mon Sep 17 00:00:00 2001
From: Janik Zikovsky <zikovskyjl@ornl.gov>
Date: Mon, 28 Nov 2011 13:38:06 -0500
Subject: [PATCH] Refs #3991: hklFromQ fixed. Made RecalculateFromGstar private
in OL
---
.../MantidGeometry/Crystal/OrientedLattice.h | 7 ++++
.../inc/MantidGeometry/Crystal/UnitCell.h | 3 +-
.../Geometry/src/Crystal/OrientedLattice.cpp | 14 +++++++
.../Geometry/src/Crystal/UnitCell.cpp | 10 -----
.../Geometry/test/OrientedLatticeTest.h | 39 ++++---------------
.../Framework/Geometry/test/UnitCellTest.h | 5 ---
6 files changed, 30 insertions(+), 48 deletions(-)
diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h
index 92d21822592..868ce473d14 100644
--- a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h
@@ -58,6 +58,8 @@ namespace Geometry
Kernel::V3D getuVector();
Kernel::V3D getvVector();
+ Mantid::Kernel::V3D hklFromQ(Mantid::Kernel::V3D Q) const;
+
Kernel::DblMatrix setUFromVectors(const Kernel::V3D &u, const Kernel::V3D &v);
void saveNexus(::NeXus::File * file, const std::string & group) const;
@@ -66,6 +68,11 @@ namespace Geometry
private:
Kernel::DblMatrix U;
Kernel::DblMatrix UB;
+
+ /** Make recalculateFromGstar private. */
+ void recalculateFromGstar(Kernel::DblMatrix& NewGstar)
+ { UnitCell::recalculateFromGstar(NewGstar); }
+
};
} // namespace Mantid
} // namespace Geometry
diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h
index a95e7328ebe..108c0f376c9 100644
--- a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h
@@ -121,11 +121,10 @@ namespace Geometry
double dstar(double h,double k, double l) const;
double d(const Kernel::V3D & hkl) const;
double dstar(const Kernel::V3D & hkl) const;
- Kernel::V3D hklFromQ(Kernel::V3D Q) const;
double recAngle(double h1, double k1, double l1, double h2, double k2, double l2, const int angleunit=angDegrees) const;
double volume()const;
double recVolume() const;
- void recalculateFromGstar(Kernel::Matrix<double>& NewGstar);
+ virtual void recalculateFromGstar(Kernel::Matrix<double>& NewGstar);
private:
/// Lattice parameter a,b,c,alpha,beta,gamma (in \f$ \mbox{ \AA } \f$ and radians)
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/OrientedLattice.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/OrientedLattice.cpp
index ba8e9a1ce7b..cba32990207 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/OrientedLattice.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/OrientedLattice.cpp
@@ -123,6 +123,20 @@ namespace Geometry
else throw std::invalid_argument("determinant of UB is not greater than 0");
}
+
+ /** Calculate the hkl corresponding to a given Q-vector
+ * @param Q :: Q-vector in $AA^-1 in the sample frame
+ * @return a V3D with H,K,L
+ */
+ V3D OrientedLattice::hklFromQ(V3D Q) const
+ {
+ DblMatrix UBinv = this->getUB();
+ UBinv.Invert();
+ V3D out = UBinv*Q; //transform back to HKL
+ return out;
+ }
+
+
/** gets a vector along beam direction when goniometers are at 0. Note, this vector is not unique, but
all vectors can be obtaineb by multiplying with a scalar
@return u :: V3D vector along beam direction*/
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/UnitCell.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/UnitCell.cpp
index 9fc4065b0fe..a413fa5df0d 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/UnitCell.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/UnitCell.cpp
@@ -370,16 +370,6 @@ namespace Geometry
}
- /** Calculate the hkl corresponding to a given Q-vector
- * @param Q :: Q-vector in $AA^-1 in the sample frame
- * @return a V3D with H,K,L
- */
- V3D UnitCell::hklFromQ(V3D Q) const
- {
- V3D out = Binv*Q; //transform back to HKL
- return out;
- }
-
/// Calculate the angle in degrees or radians between two reciprocal vectors (h1,k1,l1) and (h2,k2,l2)
double UnitCell::recAngle(double h1, double k1, double l1, double h2, double k2, double l2, const int angleunit) const
{
diff --git a/Code/Mantid/Framework/Geometry/test/OrientedLatticeTest.h b/Code/Mantid/Framework/Geometry/test/OrientedLatticeTest.h
index 96ef2d31f05..46500402fa9 100644
--- a/Code/Mantid/Framework/Geometry/test/OrientedLatticeTest.h
+++ b/Code/Mantid/Framework/Geometry/test/OrientedLatticeTest.h
@@ -33,39 +33,16 @@ public:
TS_ASSERT_DELTA(u2.a(),3,1e-10);
}
- /// test more advanced calculations
- /// the new Gstar shold yield a=2.5, b=6, c=8, alpha=93, beta=88, gamma=97.
- void test_Advanced()
+ void test_hklFromQ()
{
- DblMatrix newGstar(3,3);
- newGstar[0][0]=0.162546756312;
- newGstar[0][1]=0.00815256992072;
- newGstar[0][2]=-0.00145274558861;
- newGstar[1][0]=newGstar[0][1];
- newGstar[1][1]=0.028262965555;
- newGstar[1][2]=0.00102046431298;
- newGstar[2][0]=newGstar[0][2];
- newGstar[2][1]=newGstar[1][2];
- newGstar[2][2]=0.0156808990098;
-
OrientedLattice u;
- u.recalculateFromGstar(newGstar);
- TS_ASSERT_DELTA(u.a(),2.5,1e-10);
- TS_ASSERT_DELTA(u.b(),6,1e-10);
- TS_ASSERT_DELTA(u.c(),8,1e-10);
- TS_ASSERT_DELTA(u.alpha(),93,1e-10);
- TS_ASSERT_DELTA(u.beta(),88,1e-10);
- TS_ASSERT_DELTA(u.gamma(),97,1e-10);
-
- // get the some elements of the B matrix
- TS_ASSERT_DELTA(u.getB()[0][0],0.403170877311,1e-10);
- TS_ASSERT_DELTA(u.getB()[2][0],0.0,1e-10);
- TS_ASSERT_DELTA(u.getB()[0][2],-0.00360329991666,1e-10);
- TS_ASSERT_DELTA(u.getB()[2][2],0.125,1e-10);
- // d spacing for direct lattice at (1,1,1) (will automatically check dstar)
- TS_ASSERT_DELTA(u.d(1.,1.,1.),2.1227107587,1e-10);
- // angle
- TS_ASSERT_DELTA(u.recAngle(1,1,1,1,0,0,angRadians),0.471054990614,1e-10);
+ DblMatrix UB(3,3,true);
+ u.setUB(UB);
+
+ // Convert to and from HKL
+ V3D hkl = u.hklFromQ(V3D(1.0, 2.0, 3.0));
+ double dstar = u.dstar(hkl[0], hkl[1], hkl[2]);
+ TS_ASSERT_DELTA( dstar, sqrt(1+4.0+9.0), 1e-4); // The d-spacing after a round trip matches the Q we put in
}
diff --git a/Code/Mantid/Framework/Geometry/test/UnitCellTest.h b/Code/Mantid/Framework/Geometry/test/UnitCellTest.h
index 638cd5cfdad..abf18556124 100644
--- a/Code/Mantid/Framework/Geometry/test/UnitCellTest.h
+++ b/Code/Mantid/Framework/Geometry/test/UnitCellTest.h
@@ -63,11 +63,6 @@ public:
TS_ASSERT_DELTA(u.d(V3D(1.,1.,1.)),2.1227107587,1e-10);
// angle
TS_ASSERT_DELTA(u.recAngle(1,1,1,1,0,0,angRadians),0.471054990614,1e-10);
-
- // Convert to and from HKL
- V3D hkl = u.hklFromQ(V3D(1.0, 2.0, 3.0));
- double dstar = u.dstar(hkl[0], hkl[1], hkl[2]);
- TS_ASSERT_DELTA( dstar, sqrt(1+4.0+9.0), 1e-4); // The d-spacing after a round trip matches the Q we put in
}
void test_Advanced()
--
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