Rings dev #8
Merged
Rings dev #8
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…pe to the more general ring files shared by both topoTwoDim and topoBulk
…ings and writing out LAMMPS data files for the number of primitive rings in a bulk system
…tiive rings and data files in a bulk system
…for a bulk system
Co-authored-by: Rohit Goswami <[email protected]>
…ding to atom types
…ructs for O atoms and H atoms specifically
…n a single slice. Atoms belonging to the same molecule are included in the slice if even one of the constituent atoms is in the slice
…ys and atom IDs as values
…rticipate in rings in the slice
…dge atoms participating in rings which are part of the slice
…dd H atoms to slice)
…er examples which may be buggy
HaoZeke
approved these changes
Mar 26, 2023
src/include/internal/selection.hpp
Outdated
Comment on lines
1
to
9
| //----------------------------------------------------------------------------------- | ||
| // d-SEAMS is free software: you can redistribute it and/or modify | ||
| // it under the terms of the GNU General Public License as published by | ||
| // the Free Software Foundation, either version 3 of the License, or | ||
| // (at your option) any later version. | ||
| // | ||
| // A copy of the GNU General Public License is available at | ||
| // http://www.gnu.org/licenses/ | ||
| //----------------------------------------------------------------------------------- |
There was a problem hiding this comment.
Nit. We need to change the license information here after #15
src/include/external/icecream.hpp
Outdated
There was a problem hiding this comment.
Might want to deprecate external in favor of meson wraps or something.
input/traj/clathrate-thf.lammpstrj
Outdated
There was a problem hiding this comment.
Little larger than appropriate, but I guess its ok.
This was referenced Mar 26, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Added functions for selecting and writing out specific atoms and molecules within a slice. Molecules which participate in primitive rings inside the slice are also selected; this ensures that molecules in rings at the edges and straddling the boundary are included. TODO: API documentation and some more functionality should be added.