Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Sign in
Toggle navigation
Menu
Open sidebar
mantidproject
mantid
Commits
4b3eaebd
Commit
4b3eaebd
authored
Aug 08, 2018
by
Lynch, Vickie
Browse files
Refs #22420 clang-format
parent
302b426d
Changes
3
Hide whitespace changes
Inline
Side-by-side
Framework/Crystal/inc/MantidCrystal/PredictSatellitePeaks.h
View file @
4b3eaebd
...
...
@@ -67,19 +67,21 @@ private:
void
exec_peaks
();
Kernel
::
V3D
getOffsetVector
(
const
std
::
string
&
label
);
void
predictOffsets
(
DataObjects
::
PeaksWorkspace_sptr
Peaks
,
boost
::
shared_ptr
<
Mantid
::
API
::
IPeaksWorkspace
>
&
OutPeaks
,
int
iVector
,
Kernel
::
V3D
offsets
,
int
&
maxOrder
,
Kernel
::
V3D
&
hkl
,
boost
::
shared_ptr
<
Mantid
::
API
::
IPeaksWorkspace
>
&
OutPeaks
,
int
iVector
,
Kernel
::
V3D
offsets
,
int
&
maxOrder
,
Kernel
::
V3D
&
hkl
,
Geometry
::
HKLFilterWavelength
&
lambdaFilter
,
bool
&
includePeaksInRange
,
bool
&
includeOrderZero
,
int
&
seqNum
,
std
::
vector
<
std
::
vector
<
int
>>
&
AlreadyDonePeaks
);
void
predictOffsetsWithCrossTerms
(
DataObjects
::
PeaksWorkspace_sptr
Peaks
,
boost
::
shared_ptr
<
Mantid
::
API
::
IPeaksWorkspace
>
&
OutPeaks
,
Kernel
::
V3D
offsets1
,
Kernel
::
V3D
offsets2
,
Kernel
::
V3D
offsets3
,
int
&
maxOrder
,
Kernel
::
V3D
&
hkl
,
Geometry
::
HKLFilterWavelength
&
lambdaFilter
,
bool
&
includePeaksInRange
,
bool
&
includeOrderZero
,
int
&
seqNum
,
std
::
vector
<
std
::
vector
<
int
>>
&
AlreadyDonePeaks
);
void
predictOffsetsWithCrossTerms
(
DataObjects
::
PeaksWorkspace_sptr
Peaks
,
boost
::
shared_ptr
<
Mantid
::
API
::
IPeaksWorkspace
>
&
OutPeaks
,
Kernel
::
V3D
offsets1
,
Kernel
::
V3D
offsets2
,
Kernel
::
V3D
offsets3
,
int
&
maxOrder
,
Kernel
::
V3D
&
hkl
,
Geometry
::
HKLFilterWavelength
&
lambdaFilter
,
bool
&
includePeaksInRange
,
bool
&
includeOrderZero
,
int
&
seqNum
,
std
::
vector
<
std
::
vector
<
int
>>
&
AlreadyDonePeaks
);
};
}
// namespace Crystal
...
...
Framework/Crystal/src/PredictSatellitePeaks.cpp
View file @
4b3eaebd
...
...
@@ -182,9 +182,10 @@ void PredictSatellitePeaks::exec() {
for
(
auto
it
=
possibleHKLs
.
begin
();
it
!=
possibleHKLs
.
end
();
++
it
)
{
V3D
hkl
=
*
it
;
if
(
crossTerms
)
{
predictOffsetsWithCrossTerms
(
Peaks
,
OutPeaks
,
offsets1
,
offsets2
,
offsets3
,
maxOrder
,
hkl
,
lambdaFilter
,
includePeaksInRange
,
includeOrderZero
,
seqNum
,
AlreadyDonePeaks
);
predictOffsetsWithCrossTerms
(
Peaks
,
OutPeaks
,
offsets1
,
offsets2
,
offsets3
,
maxOrder
,
hkl
,
lambdaFilter
,
includePeaksInRange
,
includeOrderZero
,
seqNum
,
AlreadyDonePeaks
);
}
else
{
predictOffsets
(
Peaks
,
OutPeaks
,
0
,
offsets1
,
maxOrder
,
hkl
,
lambdaFilter
,
includePeaksInRange
,
includeOrderZero
,
seqNum
,
...
...
@@ -245,9 +246,10 @@ void PredictSatellitePeaks::exec_peaks() {
auto
peak
=
*
it
;
V3D
hkl
=
peak
.
getHKL
();
if
(
crossTerms
)
{
predictOffsetsWithCrossTerms
(
Peaks
,
OutPeaks
,
offsets1
,
offsets2
,
offsets3
,
maxOrder
,
hkl
,
lambdaFilter
,
includePeaksInRange
,
includeOrderZero
,
seqNum
,
AlreadyDonePeaks
);
predictOffsetsWithCrossTerms
(
Peaks
,
OutPeaks
,
offsets1
,
offsets2
,
offsets3
,
maxOrder
,
hkl
,
lambdaFilter
,
includePeaksInRange
,
includeOrderZero
,
seqNum
,
AlreadyDonePeaks
);
}
else
{
predictOffsets
(
Peaks
,
OutPeaks
,
0
,
offsets1
,
maxOrder
,
hkl
,
lambdaFilter
,
includePeaksInRange
,
includeOrderZero
,
seqNum
,
...
...
@@ -265,8 +267,8 @@ void PredictSatellitePeaks::exec_peaks() {
void
PredictSatellitePeaks
::
predictOffsets
(
DataObjects
::
PeaksWorkspace_sptr
Peaks
,
boost
::
shared_ptr
<
Mantid
::
API
::
IPeaksWorkspace
>
&
OutPeaks
,
int
iVector
,
V3D
offsets
,
int
&
maxOrder
,
V3D
&
hkl
,
HKLFilterWavelength
&
lambdaFilter
,
boost
::
shared_ptr
<
Mantid
::
API
::
IPeaksWorkspace
>
&
OutPeaks
,
int
iVector
,
V3D
offsets
,
int
&
maxOrder
,
V3D
&
hkl
,
HKLFilterWavelength
&
lambdaFilter
,
bool
&
includePeaksInRange
,
bool
&
includeOrderZero
,
int
&
seqNum
,
vector
<
vector
<
int
>>
&
AlreadyDonePeaks
)
{
if
(
offsets
==
V3D
(
0
,
0
,
0
))
...
...
@@ -325,11 +327,12 @@ void PredictSatellitePeaks::predictOffsets(
void
PredictSatellitePeaks
::
predictOffsetsWithCrossTerms
(
DataObjects
::
PeaksWorkspace_sptr
Peaks
,
boost
::
shared_ptr
<
Mantid
::
API
::
IPeaksWorkspace
>
&
OutPeaks
,
V3D
offsets1
,
V3D
offsets2
,
V3D
offsets3
,
int
&
maxOrder
,
V3D
&
hkl
,
HKLFilterWavelength
&
lambdaFilter
,
bool
&
includePeaksInRange
,
bool
&
includeOrderZero
,
int
&
seqNum
,
V3D
offsets2
,
V3D
offsets3
,
int
&
maxOrder
,
V3D
&
hkl
,
HKLFilterWavelength
&
lambdaFilter
,
bool
&
includePeaksInRange
,
bool
&
includeOrderZero
,
int
&
seqNum
,
vector
<
vector
<
int
>>
&
AlreadyDonePeaks
)
{
if
(
offsets1
==
V3D
(
0
,
0
,
0
)
&&
offsets2
==
V3D
(
0
,
0
,
0
)
&&
offsets3
==
V3D
(
0
,
0
,
0
))
if
(
offsets1
==
V3D
(
0
,
0
,
0
)
&&
offsets2
==
V3D
(
0
,
0
,
0
)
&&
offsets3
==
V3D
(
0
,
0
,
0
))
return
;
const
Kernel
::
DblMatrix
&
UB
=
Peaks
->
sample
().
getOrientedLattice
().
getUB
();
IPeak
&
peak1
=
Peaks
->
getPeak
(
0
);
...
...
@@ -351,41 +354,40 @@ void PredictSatellitePeaks::predictOffsetsWithCrossTerms(
if
(
!
lambdaFilter
.
isAllowed
(
satelliteHKL
)
&&
includePeaksInRange
)
continue
;
Kernel
::
V3D
Qs
=
goniometer
*
UB
*
satelliteHKL
*
2.0
*
M_PI
;
// Check if Q is non-physical
if
(
Qs
[
2
]
<=
0
)
continue
;
Kernel
::
V3D
Qs
=
goniometer
*
UB
*
satelliteHKL
*
2.0
*
M_PI
;
// Check if Q is non-physical
if
(
Qs
[
2
]
<=
0
)
continue
;
auto
peak
(
Peaks
->
createPeak
(
Qs
,
1
));
peak
->
setGoniometerMatrix
(
goniometer
);
auto
peak
(
Peaks
->
createPeak
(
Qs
,
1
));
if
(
!
peak
->
findDetector
(
tracer
))
continue
;
vector
<
int
>
SavPk
{
RunNumber
,
boost
::
math
::
iround
(
1000.0
*
satelliteHKL
[
0
]),
boost
::
math
::
iround
(
1000.0
*
satelliteHKL
[
1
]),
boost
::
math
::
iround
(
1000.0
*
satelliteHKL
[
2
])};
peak
->
setGoniometerMatrix
(
goniometer
);
bool
foundPeak
=
binary_search
(
AlreadyDonePeaks
.
begin
(),
AlreadyDonePeaks
.
end
(),
SavPk
);
if
(
!
peak
->
findDetector
(
tracer
))
continue
;
vector
<
int
>
SavPk
{
RunNumber
,
boost
::
math
::
iround
(
1000.0
*
satelliteHKL
[
0
]),
boost
::
math
::
iround
(
1000.0
*
satelliteHKL
[
1
]),
boost
::
math
::
iround
(
1000.0
*
satelliteHKL
[
2
])};
if
(
!
foundPeak
)
{
AlreadyDonePeaks
.
push_back
(
SavPk
);
}
else
{
continue
;
}
bool
foundPeak
=
binary_search
(
AlreadyDonePeaks
.
begin
(),
AlreadyDonePeaks
.
end
(),
SavPk
);
peak
->
setHKL
(
satelliteHKL
);
peak
->
setIntHKL
(
hkl
);
peak
->
setPeakNumber
(
seqNum
);
seqNum
++
;
peak
->
setRunNumber
(
RunNumber
);
peak
->
setIntMNP
(
V3D
(
m
,
n
,
p
));
OutPeaks
->
addPeak
(
*
peak
);
}
if
(
!
foundPeak
)
{
AlreadyDonePeaks
.
push_back
(
SavPk
);
}
else
{
continue
;
}
peak
->
setHKL
(
satelliteHKL
);
peak
->
setIntHKL
(
hkl
);
peak
->
setPeakNumber
(
seqNum
);
seqNum
++
;
peak
->
setRunNumber
(
RunNumber
);
peak
->
setIntMNP
(
V3D
(
m
,
n
,
p
));
OutPeaks
->
addPeak
(
*
peak
);
}
}
V3D
PredictSatellitePeaks
::
getOffsetVector
(
const
std
::
string
&
label
)
{
...
...
Framework/DataObjects/src/Peak.cpp
View file @
4b3eaebd
...
...
@@ -832,7 +832,7 @@ void Peak::setHKL(const Mantid::Kernel::V3D &HKL) {
*/
void
Peak
::
setIntHKL
(
const
Mantid
::
Kernel
::
V3D
&
HKL
)
{
m_intHKL
=
{{
boost
::
math
::
iround
(
HKL
.
X
()),
boost
::
math
::
iround
(
HKL
.
Y
()),
boost
::
math
::
iround
(
HKL
.
Z
())}};
boost
::
math
::
iround
(
HKL
.
Z
())}};
}
//----------------------------------------------------------------------------------------------
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment