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.

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

Improve tools/obconformer.cpp #2154

Merged
merged 1 commit into from Apr 9, 2020
Merged

Conversation

e-kwsm
Copy link
Contributor

@e-kwsm e-kwsm commented Apr 2, 2020

  • Enable to accept forcefield (default: MMFF94)
  • remove unused variables
  • clang-format

@e-kwsm
Copy link
Contributor Author

e-kwsm commented Apr 2, 2020

At present it is impossible to change the forcefield from MMFF94, so we cannot perform obconformer on some systems, e.g., borane.

In this PR I simply add forcefield as the last argument—use it if passed, otherwise defaulted to MMFF94.

@ghutchis
Copy link
Member

ghutchis commented Apr 8, 2020

I don't use this tool directly, or i would have noticed the issue. Adding an option is a good choice, but the default should be:

  • use MMFF94 if possible
  • if not, use UFF

if the user actually asks for a specific forcefield, then try it or fail

If you're willing to make that small change, i'll happily accept the patch, thanks.

* Enable to accept forcefield
  the default is MMFF94 if parameters are found, otherwise UFF
* remove unused variables
* clang-format
@e-kwsm
Copy link
Contributor Author

e-kwsm commented Apr 8, 2020

Adding an option is a good choice, but the default should be:

  • use MMFF94 if possible
  • if not, use UFF

if the user actually asks for a specific forcefield, then try it or fail

Implemented.

@ghutchis ghutchis merged commit 2a6b608 into openbabel:master Apr 9, 2020
@ghutchis
Copy link
Member

ghutchis commented Apr 9, 2020

Thanks - definitely improved 😄

@e-kwsm e-kwsm deleted the improve-obconformer branch April 9, 2020 18:41
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

2 participants