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

Jump to bottom

Remove :math: rendering in validator docstring, fixes #457 #459

Merged
merged 1 commit into from
Aug 23, 2023
Merged

Remove :math: rendering in validator docstring, fixes #457 #459

Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
12 changes: 6 additions & 6 deletions python/mrchem/validators.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -266,14 +266,14 @@ def validate_cavity(self):

- Each sphere "object" in the JSON will contain:

* Position in Cartesian coordinates :math:`x_{i}, y_{i}, z_{i}`
* **Unscaled** radius :math:`R_{i}^{\mathrm{vdW}}`
* Radius scaling factor :math:`\alpha_{i}`
* Width scaling factor :math:`\beta_{i}`
* Width :math:`\sigma_{i}`
* Position in Cartesian coordinates x_i, y_i, z_i
* **Unscaled** radius R_i^vdW
* Radius scaling factor alpha_i
* Width scaling factor beta_i
* Width sigma_i

Inside MRChem, the radius to be used will be computed as
:math:`R_{i} = \alpha_{i}R_{i}^{\mathrm{vdW}} + \beta_{i}\sigma_{i}`.
R_i = alpha_i*R_i^vdW + beta_i*sigma_i.
- In `atoms` mode, we first create the list of spheres from the atomic
coordinates and built-in radii, alpha (1.1), beta (0.5), and
sigma (0.2) values. We then read the `$spheres`/`$end` blob of text
Expand Down
Loading