CIF data item definitions for description of restraints or constraints applied in least-squares refinement of crystal structures.
This dictionary is the latest draft version. Definitions are subject to change and software should be careful not to hard-code information. The latest approved restraints dictionary is available from the IUCr CIF website.
Contributions are very welcome, both from least-squares refinement experts and people with technical CIF knowledge. Ways of contributing include:
- Raising an issue, including suggesting a new data name (see "Issues" tab above).
- Creating a pull request with suggested improvements to the dictionary.
- Commenting on already existing issues.
- Reviewing pull requests.
If the "Github way" is not familiar to you, we suggest looking at some closed issues and some closed pull requests to see how the process works. You may also find this wiki entry helpful.
In general, any changes to the semantic content of the dictionary should be presented as a pull request. Someone other than the author of the original pull request should merge the pull request once they are satisfied that the pull request is suitable for inclusion. This protocol is not necessary for changes to the layout of the dictionary that do not change the meaning of any data names.