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mantidproject
mantid
Commits
c8c9e2b8
Commit
c8c9e2b8
authored
9 years ago
by
Lynch, Vickie
Browse files
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Refs #14072 trigonal in PointGroup is really rhombohedral
parent
b1644227
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1 changed file
Framework/Crystal/src/OptimizeLatticeForCellType.cpp
+8
-4
8 additions, 4 deletions
Framework/Crystal/src/OptimizeLatticeForCellType.cpp
with
8 additions
and
4 deletions
Framework/Crystal/src/OptimizeLatticeForCellType.cpp
+
8
−
4
View file @
c8c9e2b8
...
@@ -43,7 +43,7 @@ void OptimizeLatticeForCellType::init() {
...
@@ -43,7 +43,7 @@ void OptimizeLatticeForCellType::init() {
cellTypes
.
push_back
(
ReducedCell
::
TETRAGONAL
());
cellTypes
.
push_back
(
ReducedCell
::
TETRAGONAL
());
cellTypes
.
push_back
(
ReducedCell
::
ORTHORHOMBIC
());
cellTypes
.
push_back
(
ReducedCell
::
ORTHORHOMBIC
());
cellTypes
.
push_back
(
ReducedCell
::
HEXAGONAL
());
cellTypes
.
push_back
(
ReducedCell
::
HEXAGONAL
());
cellTypes
.
push_back
(
"Trigonal"
);
// was
RHOMBOHEDRAL
cellTypes
.
push_back
(
ReducedCell
::
RHOMBOHEDRAL
());
cellTypes
.
push_back
(
ReducedCell
::
MONOCLINIC
());
cellTypes
.
push_back
(
ReducedCell
::
MONOCLINIC
());
cellTypes
.
push_back
(
ReducedCell
::
TRICLINIC
());
cellTypes
.
push_back
(
ReducedCell
::
TRICLINIC
());
declareProperty
(
"CellType"
,
cellTypes
[
0
],
declareProperty
(
"CellType"
,
cellTypes
[
0
],
...
@@ -231,7 +231,11 @@ void OptimizeLatticeForCellType::exec() {
...
@@ -231,7 +231,11 @@ void OptimizeLatticeForCellType::exec() {
std
::
string
OptimizeLatticeForCellType
::
inParams
(
std
::
string
cell_type
,
std
::
string
OptimizeLatticeForCellType
::
inParams
(
std
::
string
cell_type
,
std
::
vector
<
double
>
&
lat
)
{
std
::
vector
<
double
>
&
lat
)
{
std
::
ostringstream
fun_str
;
std
::
ostringstream
fun_str
;
fun_str
<<
"name=LatticeFunction,CrystalSystem="
<<
cell_type
;
// TODO remove next 3 lines when PointGroup is changed
if
(
cell_type
==
"Rhombohedral"
)
fun_str
<<
"name=LatticeFunction,CrystalSystem=Trigonal"
;
else
fun_str
<<
"name=LatticeFunction,CrystalSystem="
<<
cell_type
;
std
::
vector
<
double
>
lattice_parameters
;
std
::
vector
<
double
>
lattice_parameters
;
lattice_parameters
.
assign
(
6
,
0
);
lattice_parameters
.
assign
(
6
,
0
);
...
@@ -244,7 +248,7 @@ std::string OptimizeLatticeForCellType::inParams(std::string cell_type,
...
@@ -244,7 +248,7 @@ std::string OptimizeLatticeForCellType::inParams(std::string cell_type,
fun_str
<<
",a="
<<
lat
[
0
];
fun_str
<<
",a="
<<
lat
[
0
];
fun_str
<<
",b="
<<
lat
[
1
];
fun_str
<<
",b="
<<
lat
[
1
];
fun_str
<<
",c="
<<
lat
[
2
];
fun_str
<<
",c="
<<
lat
[
2
];
}
else
if
(
cell_type
==
"Trigonal"
)
{
}
else
if
(
cell_type
==
ReducedCell
::
RHOMBOHEDRAL
()
)
{
fun_str
<<
",a="
<<
lat
[
0
];
fun_str
<<
",a="
<<
lat
[
0
];
fun_str
<<
",Alpha="
<<
lat
[
3
];
fun_str
<<
",Alpha="
<<
lat
[
3
];
}
else
if
(
cell_type
==
ReducedCell
::
HEXAGONAL
())
{
}
else
if
(
cell_type
==
ReducedCell
::
HEXAGONAL
())
{
...
@@ -306,7 +310,7 @@ OptimizeLatticeForCellType::outParams(std::string cell_type, int icol,
...
@@ -306,7 +310,7 @@ OptimizeLatticeForCellType::outParams(std::string cell_type, int icol,
lattice_parameters
[
3
]
=
90
;
lattice_parameters
[
3
]
=
90
;
lattice_parameters
[
4
]
=
90
;
lattice_parameters
[
4
]
=
90
;
lattice_parameters
[
5
]
=
90
;
lattice_parameters
[
5
]
=
90
;
}
else
if
(
cell_type
==
"
Trigon
al"
)
{
}
else
if
(
cell_type
==
"
Rhombohedr
al"
)
{
lattice_parameters
[
0
]
=
ParamTable
->
Double
(
0
,
icol
);
lattice_parameters
[
0
]
=
ParamTable
->
Double
(
0
,
icol
);
lattice_parameters
[
1
]
=
ParamTable
->
Double
(
0
,
icol
);
lattice_parameters
[
1
]
=
ParamTable
->
Double
(
0
,
icol
);
lattice_parameters
[
2
]
=
ParamTable
->
Double
(
0
,
icol
);
lattice_parameters
[
2
]
=
ParamTable
->
Double
(
0
,
icol
);
...
...
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