{"action":"created","issue":{"url":"https://api.github.com/repos/gbouvignies/chemex/issues/16","labels_url":"https://api.github.com/repos/gbouvignies/chemex/issues/16/labels{/name}","comments_url":"https://api.github.com/repos/gbouvignies/chemex/issues/16/comments","events_url":"https://api.github.com/repos/gbouvignies/chemex/issues/16/events","html_url":"https://github.com/gbouvignies/chemex/issues/16","id":115977053,"number":16,"title":"Locally fitting KEX and PB","user":{"login":"bradleyharden","id":15747147,"avatar_url":"https://avatars.githubusercontent.com/u/15747147?v=3","gravatar_id":"","url":"https://api.github.com/users/bradleyharden","html_url":"https://github.com/bradleyharden","followers_url":"https://api.github.com/users/bradleyharden/followers","following_url":"https://api.github.com/users/bradleyharden/following{/other_user}","gists_url":"https://api.github.com/users/bradleyharden/gists{/gist_id}","starred_url":"https://api.github.com/users/bradleyharden/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bradleyharden/subscriptions","organizations_url":"https://api.github.com/users/bradleyharden/orgs","repos_url":"https://api.github.com/users/bradleyharden/repos","events_url":"https://api.github.com/users/bradleyharden/events{/privacy}","received_events_url":"https://api.github.com/users/bradleyharden/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":5,"created_at":"2015-11-09T22:00:25Z","updated_at":"2015-11-10T19:49:33Z","closed_at":null,"body":"One of the biggest issues I had with ChemEx was figuring out how to fit KEX and PB independently for each residue. I don't know if there is a better way to do it, but I ended up creating a new n_iph_cest type experiment with an edited data_point.py file to include \"nucleus_name\" as part of the KEX and PB tuples in short_long_par_names. This worked well enough, but there were still two small issues.\r\n\r\nFirst, KEX and PB retain their \"global\" status in the parameters.fit file, even though there is a value for every residue. They are also written in a different format than all of the other parameters. It would seem to me that truly \"global\" parameters could be auto-detected in the same manner as the optimization clusters are identified.\r\n\r\nSecond, switching between a global and local fit of KEX and PB is not trivial. I would have thought this would be something you could do within a method file, but because it requires a different experiment type, it requires a different experiment file. I don't see an immediate, simple way to implement this though. In general, it would be nice to have a global/local toggle for every parameter."},"comment":{"url":"https://api.github.com/repos/gbouvignies/chemex/issues/comments/155546511","html_url":"https://github.com/gbouvignies/chemex/issues/16#issuecomment-155546511","issue_url":"https://api.github.com/repos/gbouvignies/chemex/issues/16","id":155546511,"user":{"login":"bradleyharden","id":15747147,"avatar_url":"https://avatars.githubusercontent.com/u/15747147?v=3","gravatar_id":"","url":"https://api.github.com/users/bradleyharden","html_url":"https://github.com/bradleyharden","followers_url":"https://api.github.com/users/bradleyharden/followers","following_url":"https://api.github.com/users/bradleyharden/following{/other_user}","gists_url":"https://api.github.com/users/bradleyharden/gists{/gist_id}","starred_url":"https://api.github.com/users/bradleyharden/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bradleyharden/subscriptions","organizations_url":"https://api.github.com/users/bradleyharden/orgs","repos_url":"https://api.github.com/users/bradleyharden/repos","events_url":"https://api.github.com/users/bradleyharden/events{/privacy}","received_events_url":"https://api.github.com/users/bradleyharden/received_events","type":"User","site_admin":false},"created_at":"2015-11-10T19:49:33Z","updated_at":"2015-11-10T19:49:33Z","body":"On thing I just noticed: files ending in .cfg automatically use correct syntax highlighting for me in vim (default vim in Ubuntu 14.04). On the other hand, the parameters.fit file does not show up with any syntax highlighting. Would it be worth it to switch the default file name to parameters.cfg to emphasize the format of the file?"}}