Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Sign in
Toggle navigation
Menu
Open sidebar
Scientific Software
Takin
mag-core
Commits
c8234ec0
Verified
Commit
c8234ec0
authored
May 27, 2022
by
Tobias WEBER
Browse files
centring operators
parent
2bb7f73d
Changes
3
Hide whitespace changes
Inline
Side-by-side
tools/structfact/loadcif.h
View file @
c8234ec0
...
...
@@ -343,7 +343,6 @@ find_matching_sgs(
{
std
::
vector
<
t_vec
>
posFinal
=
tl2
::
keep_atoms_in_uc
<
t_vec
,
t_real
>
(
_posFinal
);
std
::
vector
<
std
::
tuple
<
int
,
std
::
string
,
std
::
vector
<
t_mat
>>>
matchingSGs
;
auto
sgs
=
get_sgs
<
t_mat
,
t_real
>
();
...
...
@@ -355,7 +354,8 @@ find_matching_sgs(
for
(
const
t_vec
&
pos
:
posInit
)
{
std
::
vector
<
t_vec
>
newpos
=
tl2
::
apply_ops_hom
<
t_vec
,
t_mat
,
t_real
>
(
pos
,
sgOps
,
eps
);
std
::
vector
<
t_vec
>
newpos
=
tl2
::
apply_ops_hom
<
t_vec
,
t_mat
,
t_real
>
(
pos
,
sgOps
,
eps
);
generatedpos
.
insert
(
generatedpos
.
end
(),
newpos
.
begin
(),
newpos
.
end
());
}
...
...
tools/structfact/structfact.cpp
View file @
c8234ec0
...
...
@@ -142,6 +142,15 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
{
m_comboSG
->
addItem
(
descr
.
c_str
(),
m_comboSG
->
count
());
m_SGops
.
emplace_back
(
std
::
move
(
ops
));
// determine centring ops
std
::
vector
<
t_mat
>
ops_centr
;
for
(
const
t_mat
&
op
:
ops
)
{
if
(
hom_is_centering
<
t_mat
>
(
op
,
g_eps
))
ops_centr
.
push_back
(
op
);
}
m_SGops
.
emplace_back
(
std
::
move
(
ops_centr
));
}
...
...
tools/structfact/structfact.h
View file @
c8234ec0
...
...
@@ -120,7 +120,7 @@ protected:
QLineEdit
*
m_editGamma
=
nullptr
;
QComboBox
*
m_comboSG
=
nullptr
;
std
::
vector
<
std
::
vector
<
t_mat
>>
m_SGops
;
std
::
vector
<
std
::
vector
<
t_mat
>>
m_SGops
,
m_SGops_centr
;
QSpinBox
*
m_maxBZ
=
nullptr
;
QCheckBox
*
m_RemoveZeroes
=
nullptr
;
...
...
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