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mantidproject
mantid
Commits
313831b9
Commit
313831b9
authored
Oct 25, 2018
by
Lynch, Vickie
Browse files
Refs #22420 clang-format
parent
3508c350
Changes
9
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Hide whitespace changes
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Framework/Crystal/src/IndexPeaksWithSatellites.cpp
View file @
313831b9
...
...
@@ -9,8 +9,8 @@
#include
"MantidDataObjects/PeaksWorkspace.h"
#include
"MantidGeometry/Crystal/IndexingUtils.h"
#include
"MantidGeometry/Crystal/OrientedLattice.h"
#include
"MantidKernel/BoundedValidator.h"
#include
"MantidKernel/ArrayProperty.h"
#include
"MantidKernel/BoundedValidator.h"
namespace
Mantid
{
namespace
Crystal
{
...
...
@@ -48,27 +48,27 @@ void IndexPeaksWithSatellites::init() {
this
->
declareProperty
(
"CommonUBForAll"
,
false
,
"Index all orientations with a common UB"
);
this
->
declareProperty
(
Kernel
::
make_unique
<
Kernel
::
ArrayProperty
<
double
>>
(
std
::
string
(
"ModVector1"
),
"0.0,0.0,0.0"
),
"Modulation Vector 1: dh, dk, dl"
);
std
::
string
(
"ModVector1"
),
"0.0,0.0,0.0"
),
"Modulation Vector 1: dh, dk, dl"
);
this
->
declareProperty
(
Kernel
::
make_unique
<
Kernel
::
ArrayProperty
<
double
>>
(
std
::
string
(
"ModVector2"
),
"0.0,0.0,0.0"
),
"Modulation Vector 2: dh, dk, dl"
);
std
::
string
(
"ModVector2"
),
"0.0,0.0,0.0"
),
"Modulation Vector 2: dh, dk, dl"
);
this
->
declareProperty
(
Kernel
::
make_unique
<
Kernel
::
ArrayProperty
<
double
>>
(
std
::
string
(
"ModVector3"
),
"0.0,0.0,0.0"
),
"Modulation Vector 3: dh, dk, dl"
);
std
::
string
(
"ModVector3"
),
"0.0,0.0,0.0"
),
"Modulation Vector 3: dh, dk, dl"
);
this
->
declareProperty
(
make_unique
<
PropertyWithValue
<
int
>>
(
"MaxOrder"
,
0
,
Direction
::
Input
),
"Maximum order to apply Modulation Vectors. Default = 0"
);
this
->
declareProperty
(
"GetModVectorsFromUB"
,
false
,
"If false Modulation Vectors will be read from input"
);
"If false Modulation Vectors will be read from input"
);
this
->
declareProperty
(
make_unique
<
PropertyWithValue
<
bool
>>
(
"CrossTerms"
,
false
,
Direction
::
Input
),
"Include cross terms (false)"
);
this
->
declareProperty
(
make_unique
<
PropertyWithValue
<
bool
>>
(
"CrossTerms"
,
false
,
Direction
::
Input
),
"Include cross terms (false)"
);
this
->
declareProperty
(
make_unique
<
PropertyWithValue
<
int
>>
(
"NumIndexed"
,
0
,
Direction
::
Output
),
...
...
Framework/Crystal/src/PredictSatellitePeaks.cpp
View file @
313831b9
...
...
@@ -41,13 +41,12 @@ double get_factor_for_q_convention(const std::string &convention) {
}
}
// namespace
/** Constructor
*/
PredictSatellitePeaks
::
PredictSatellitePeaks
()
:
m_qConventionFactor
(
get_factor_for_q_convention
(
ConfigService
::
Instance
().
getString
(
"Q.convention"
)))
{
}
ConfigService
::
Instance
().
getString
(
"Q.convention"
)))
{}
/// Initialise the properties
void
PredictSatellitePeaks
::
init
()
{
...
...
@@ -346,7 +345,8 @@ void PredictSatellitePeaks::predictOffsets(
if
(
!
lambdaFilter
.
isAllowed
(
satelliteHKL
)
&&
includePeaksInRange
)
continue
;
Kernel
::
V3D
Qs
=
goniometer
*
UB
*
satelliteHKL
*
2.0
*
M_PI
*
m_qConventionFactor
;
Kernel
::
V3D
Qs
=
goniometer
*
UB
*
satelliteHKL
*
2.0
*
M_PI
*
m_qConventionFactor
;
// Check if Q is non-physical
if
(
Qs
[
2
]
*
m_qConventionFactor
<=
0
)
...
...
@@ -419,7 +419,8 @@ void PredictSatellitePeaks::predictOffsetsWithCrossTerms(
if
(
!
lambdaFilter
.
isAllowed
(
satelliteHKL
)
&&
includePeaksInRange
)
continue
;
Kernel
::
V3D
Qs
=
goniometer
*
UB
*
satelliteHKL
*
2.0
*
M_PI
*
m_qConventionFactor
;
Kernel
::
V3D
Qs
=
goniometer
*
UB
*
satelliteHKL
*
2.0
*
M_PI
*
m_qConventionFactor
;
// Check if Q is non-physical
if
(
Qs
[
2
]
<=
0
)
...
...
Framework/Crystal/src/SaveIsawPeaks.cpp
View file @
313831b9
...
...
@@ -361,7 +361,8 @@ void SaveIsawPeaks::exec() {
out
<<
firstNumber
<<
std
::
setw
(
7
)
<<
sequenceNumber
;
sequenceNumber
++
;
}
else
{
out
<<
firstNumber
<<
std
::
setw
(
7
)
<<
p
.
getPeakNumber
()
+
appendPeakNumb
;
out
<<
firstNumber
<<
std
::
setw
(
7
)
<<
p
.
getPeakNumber
()
+
appendPeakNumb
;
}
// HKL's are flipped by -1 because of the internal Q convention
...
...
Framework/Crystal/src/SaveIsawUB.cpp
View file @
313831b9
...
...
@@ -227,27 +227,27 @@ void SaveIsawUB::exec() {
out
<<
"
\n
"
;
if
(
ModDim
==
0
)
{
out
<<
"The
above
matrix
is the Transpose of the UB Matrix.
"
;
out
<<
"
The UB matrix maps
the column
\n
"
;
out
<<
"
vector (h,k,l ) to the column vector
"
;
out
<<
"
(q'x,q'y,q'z).
\n
"
;
out
<<
"
|Q'|=1/dspacing and its coordinates are a
"
;
out
<<
"
right-hand coordinate system where
\n
"
;
out
<<
"
x is the beam direction and z is
ve
r
ti
cally
"
;
out
<<
"upward.(IPNS convention)
\n
"
;
}
else
{
out
<<
"The above matrix is the Transpose of the UB Matrix and the Transpose of ModUB.
"
;
out
<<
"
The UB matrix together with ModUB maps
the column vector (
h,k,l,m,n,p)
\n
"
;
out
<<
"
to the column vector (q'x,q'y,q'z).
\n
"
;
out
<<
"The columns of ModUB are the coordinates of modulation vectors
in Qlab.
\n
"
;
out
<<
"|Q'|=1/dspacing and its coordinates are a "
;
out
<<
"right-hand coordinate system where"
;
out
<<
" x is the beam direction and z is vertically "
;
out
<<
"upward.(IPNS convention)
\n
"
;
if
(
ModDim
==
0
)
{
out
<<
"The above matrix is the Transpose of the UB Matrix. "
;
out
<<
"The
UB
matrix
maps the column
\n
"
;
out
<<
"
vector (h,k,l ) to
the column
vector
"
;
out
<<
"
(q'x,q'y,q'z).
\n
"
;
out
<<
"
|Q'|=1/dspacing and its coordinates are a
"
;
out
<<
"
right-hand coordinate system where
\n
"
;
out
<<
"
x is the beam direction and z is vertically
"
;
out
<<
"
upward.(IPNS con
ve
n
ti
on)
\n
"
;
}
else
{
out
<<
"The above matrix is the Transpose of the UB Matrix and the "
"Transpose of ModUB. "
;
out
<<
"The UB matrix together with ModUB maps the column vector "
"(h,k,l,m,n,p)
\n
"
;
out
<<
"
to
the column vector (
q'x,q'y,q'z).
\n
"
;
out
<<
"
The columns of ModUB are the coordinates of modulation vectors "
"
in Qlab.
\n
"
;
out
<<
"|Q'|=1/dspacing and its coordinates are a "
;
out
<<
"right-hand coordinate system where"
;
out
<<
" x is the beam direction and z is vertically "
;
out
<<
"upward.(IPNS convention)
\n
"
;
}
out
.
close
();
...
...
Framework/Crystal/test/IndexPeaksWithSatellitesTest.h
View file @
313831b9
...
...
@@ -10,8 +10,8 @@
#include
"MantidAPI/AnalysisDataService.h"
#include
"MantidAPI/FrameworkManager.h"
#include
"MantidCrystal/IndexPeaksWithSatellites.h"
#include
"MantidCrystal/FindUBUsingIndexedPeaks.h"
#include
"MantidCrystal/IndexPeaksWithSatellites.h"
#include
"MantidCrystal/LoadIsawPeaks.h"
#include
"MantidCrystal/LoadIsawUB.h"
#include
"MantidDataObjects/PeaksWorkspace.h"
...
...
@@ -34,7 +34,7 @@ public:
}
void
test_exec
()
{
LoadIsawPeaks
alg1
;
LoadIsawPeaks
alg1
;
TS_ASSERT_THROWS_NOTHING
(
alg1
.
initialize
())
TS_ASSERT
(
alg1
.
isInitialized
())
alg1
.
setPropertyValue
(
"Filename"
,
"Modulated.peaks"
);
...
...
@@ -54,7 +54,8 @@ public:
FindUBUsingIndexedPeaks
alg2
;
TS_ASSERT_THROWS_NOTHING
(
alg2
.
initialize
())
TS_ASSERT
(
alg2
.
isInitialized
())
TS_ASSERT_THROWS_NOTHING
(
alg2
.
setPropertyValue
(
"ToleranceForSatellite"
,
"0.05"
));
TS_ASSERT_THROWS_NOTHING
(
alg2
.
setPropertyValue
(
"ToleranceForSatellite"
,
"0.05"
));
TS_ASSERT_THROWS_NOTHING
(
alg2
.
setPropertyValue
(
"PeaksWorkspace"
,
"peaks"
));
TS_ASSERT_THROWS_NOTHING
(
alg2
.
execute
(););
TS_ASSERT
(
alg2
.
isExecuted
());
...
...
@@ -89,7 +90,6 @@ public:
TS_ASSERT_DELTA
(
peak3
.
getK
(),
-
0.56
,
.01
);
TS_ASSERT_DELTA
(
peak3
.
getL
(),
1.61
,
.01
);
AnalysisDataService
::
Instance
().
remove
(
"peaks"
);
}
};
...
...
Framework/Crystal/test/PredictSatellitePeaksTest.h
View file @
313831b9
...
...
@@ -57,8 +57,10 @@ public:
FindUBUsingIndexedPeaks
alg2
;
TS_ASSERT_THROWS_NOTHING
(
alg2
.
initialize
())
TS_ASSERT
(
alg2
.
isInitialized
())
TS_ASSERT_THROWS_NOTHING
(
alg2
.
setPropertyValue
(
"ToleranceForSatellite"
,
"0.05"
));
TS_ASSERT_THROWS_NOTHING
(
alg2
.
setPropertyValue
(
"PeaksWorkspace"
,
"Modulated"
));
TS_ASSERT_THROWS_NOTHING
(
alg2
.
setPropertyValue
(
"ToleranceForSatellite"
,
"0.05"
));
TS_ASSERT_THROWS_NOTHING
(
alg2
.
setPropertyValue
(
"PeaksWorkspace"
,
"Modulated"
));
TS_ASSERT_THROWS_NOTHING
(
alg2
.
execute
(););
TS_ASSERT
(
alg2
.
isExecuted
());
...
...
Framework/DataHandling/src/LoadNexusProcessed.cpp
View file @
313831b9
...
...
@@ -1220,7 +1220,8 @@ API::Workspace_sptr LoadNexusProcessed::loadPeaksEntry(NXEntry &entry) {
}
// After all columns read set IntHKL
for
(
int
r
=
0
;
r
<
numberPeaks
;
r
++
)
{
V3D
intHKL
=
V3D
(
peakWS
->
getPeak
(
r
).
getH
(),
peakWS
->
getPeak
(
r
).
getK
(),
peakWS
->
getPeak
(
r
).
getL
());
V3D
intHKL
=
V3D
(
peakWS
->
getPeak
(
r
).
getH
(),
peakWS
->
getPeak
(
r
).
getK
(),
peakWS
->
getPeak
(
r
).
getL
());
peakWS
->
getPeak
(
r
).
setIntHKL
(
intHKL
);
}
}
...
...
Framework/DataObjects/src/Peak.cpp
View file @
313831b9
This diff is collapsed.
Click to expand it.
Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp
View file @
313831b9
...
...
@@ -94,8 +94,7 @@ void export_IPeak() {
"Get HKL as a :class:`~mantid.kernel.V3D` object"
)
.
def
(
"getIntHKL"
,
&
IPeak
::
getIntHKL
,
arg
(
"self"
),
"Get HKL as a :class:`~mantid.kernel.V3D` object"
)
.
def
(
"setIntHKL"
,
&
IPeak
::
setIntHKL
,
(
arg
(
"self"
),
arg
(
"hkl"
)),
.
def
(
"setIntHKL"
,
&
IPeak
::
setIntHKL
,
(
arg
(
"self"
),
arg
(
"hkl"
)),
"Set the integer HKL for this peak"
)
.
def
(
"setHKL"
,
(
void
(
IPeak
::*
)(
double
,
double
,
double
))
&
IPeak
::
setHKL
,
(
arg
(
"self"
),
arg
(
"h"
),
arg
(
"k"
),
arg
(
"l"
)),
...
...
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