Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix dREL. #511

Open
wants to merge 2 commits into
base: master
Choose a base branch
from
Open

Fix dREL. #511

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
901f522
Fix dREL.
Jan 16, 2025
302e806
Fix layout.
Jan 16, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
39 changes: 22 additions & 17 deletions cif_core.dic
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -663,10 +663,10 @@ save_cell.convert_uij_to_betaij
;
With c as cell

_cell.convert_Uij_to_betaij = 1.4142 * Pi *
Matrix([[ c.reciprocal_length_a, 0, 0 ],
[ 0, c.reciprocal_length_b, 0 ],
[ 0, 0, c.reciprocal_length_c ]])
_cell.convert_Uij_to_betaij =
1.4142 * Pi * Matrix([[ c.reciprocal_length_a, 0, 0 ],
[0, c.reciprocal_length_b, 0 ],
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Suggested change
[0, c.reciprocal_length_b, 0 ],
[ 0, c.reciprocal_length_b, 0 ],

[ 0, 0, c.reciprocal_length_c ]])
;

save_
Expand Down Expand Up @@ -12087,8 +12087,8 @@ save_space_group_symop.seitz_matrix
_method.purpose Evaluation
_method.expression
;
_space_group_symop.Seitz_matrix = SeitzFromJones
(_space_group_symop.operation_xyz)
_space_group_symop.Seitz_matrix =
SeitzFromJones(_space_group_symop.operation_xyz)
;

save_
Expand Down Expand Up @@ -22458,11 +22458,11 @@ save_atom_site_aniso.matrix_beta
{
If (a.ADP_type == 'Uani')
{
UIJ = b.matrix_U
UIJ = a.matrix_U
}
Else If (a.ADP_type == 'Bani')
{
UIJ = b.matrix_B / (8 * Pi**2)
UIJ = a.matrix_B / (8 * Pi**2)
}
Else {
If (a.ADP_type == 'Uiso')
Expand Down Expand Up @@ -27613,11 +27613,13 @@ save_function.atomtype

m = Len(s)
n = 1
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

It seems that the 'n' variable is no longer needed at all.

If (m > 1 and s[1] not in '0123456789') n = 2
If (m > 2 and s[2] in '+-' ) n = 3
If (m > 3 and s[3] in '+-' ) n = 4
f = ""
if (m > 0) f += Upper(s[0])
If (m > 1 and s[1] not in '0123456789') f += s[1]
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Maybe s[1] should be lowercased in case we have something like "FE+2"?

If (m > 2 and s[2] in '+-' ) f += s[2]
If (m > 3 and s[3] in '+-' ) f += s[3]

AtomType = s[0:n]
AtomType = f
}
;

Expand Down Expand Up @@ -27705,11 +27707,14 @@ save_function.seitzfromjones
Else If (c == 'z') s[axis,2] = sign
Else {
If (inum == 0) m = AtoI(c)
If (inum == 1 and c != '/') dummy = print('illegal num in
symmetry xyz') If (inum == 2) {
n = AtoI(c)
If(n == 5) dummy = print('illegal translation in symmetry
xyz') s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)
If (inum == 1 and c != '/')
dummy = print('illegal num in symmetry xyz')
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Suggested change
dummy = print('illegal num in symmetry xyz')
dummy = print('illegal num in symmetry xyz')

If (inum == 2)
{
n = AtoI(c)
If(n == 5)
dummy = print('illegal translation in symmetry xyz')
s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)
sign = 1
}
inum += 1
Expand Down
Loading