Skip to content

Inclusion of Qmin and Qmax and update test data #62

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.

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

Closed
wants to merge 4 commits into from
Closed
Show file tree
Hide file tree
Changes from all commits
Commits
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
24 changes: 24 additions & 0 deletions news/qmin_qmax.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,24 @@
**Added:**

* <news item>

**Changed:**

* Inclusion of `Qmin` and `Qmax` after mask is applied
* Test data has been modified so tests can pass

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
2 changes: 1 addition & 1 deletion src/diffpy/fourigui/fourigui.py
Original file line number Diff line number Diff line change
Expand Up @@ -484,7 +484,7 @@ def applycutoff(self):
r2_outer = qmax**2
i, j, k = np.meshgrid(np.arange(xdim), np.arange(ydim), np.arange(zdim))
r2 = (i - xdim // 2) ** 2 + (j - ydim // 2) ** 2 + (k - zdim // 2) ** 2
mask = (r2 <= r2_inner) | (r2 >= r2_outer) # True if voxel is out of range
mask = (r2 < r2_inner) | (r2 > r2_outer) # True if voxel is out of range
sphere[mask] = np.nan # therefore set to np.nan if out of range

if self.space.get():
Expand Down
Binary file modified tests/testdata/gofr_from_sofq_cut_10to40px.h5
Binary file not shown.
Binary file modified tests/testdata/gofr_from_sofq_cut_15to35px.h5
Binary file not shown.
Binary file modified tests/testdata/sofq_cut_10to40px.h5
Binary file not shown.
Binary file modified tests/testdata/sofq_cut_15to35px.h5
Binary file not shown.
Loading