{"action":"created","issue":{"url":"https://api.github.com/repos/ParmEd/ParmEd/issues/1001","repository_url":"https://api.github.com/repos/ParmEd/ParmEd","labels_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/1001/labels{/name}","comments_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/1001/comments","events_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/1001/events","html_url":"https://github.com/ParmEd/ParmEd/pull/1001","id":349771643,"node_id":"MDExOlB1bGxSZXF1ZXN0MjA3Nzk3MzQ1","number":1001,"title":"Fix logic for handling CHARMM impropers and warn if improper parameters are missing when writing OpenMM ffxml","user":{"login":"jchodera","id":3656088,"node_id":"MDQ6VXNlcjM2NTYwODg=","avatar_url":"https://avatars1.githubusercontent.com/u/3656088?v=4","gravatar_id":"","url":"https://api.github.com/users/jchodera","html_url":"https://github.com/jchodera","followers_url":"https://api.github.com/users/jchodera/followers","following_url":"https://api.github.com/users/jchodera/following{/other_user}","gists_url":"https://api.github.com/users/jchodera/gists{/gist_id}","starred_url":"https://api.github.com/users/jchodera/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jchodera/subscriptions","organizations_url":"https://api.github.com/users/jchodera/orgs","repos_url":"https://api.github.com/users/jchodera/repos","events_url":"https://api.github.com/users/jchodera/events{/privacy}","received_events_url":"https://api.github.com/users/jchodera/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":2,"created_at":"2018-08-11T23:39:00Z","updated_at":"2018-08-20T21:39:09Z","closed_at":null,"author_association":"CONTRIBUTOR","pull_request":{"url":"https://api.github.com/repos/ParmEd/ParmEd/pulls/1001","html_url":"https://github.com/ParmEd/ParmEd/pull/1001","diff_url":"https://github.com/ParmEd/ParmEd/pull/1001.diff","patch_url":"https://github.com/ParmEd/ParmEd/pull/1001.patch"},"body":"When writing an OpenMM ffxml from a `CharmmParameterSet`, the logic for matching CHARMM impropers to expand generics found in residue templates into specific impropers differed from the way `CharmmParameterSet` would actually match torsions. This PR uses the same logic as in `CharmmParameterSet`, and also adds a `warning` if an improper isn't found.\r\n\r\nThis addresses [this issue](https://github.com/pandegroup/openmm/issues/2139#issuecomment-411503059) where the converted forcefield suddenly lost a lot of impropers."},"comment":{"url":"https://api.github.com/repos/ParmEd/ParmEd/issues/comments/414472139","html_url":"https://github.com/ParmEd/ParmEd/pull/1001#issuecomment-414472139","issue_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/1001","id":414472139,"node_id":"MDEyOklzc3VlQ29tbWVudDQxNDQ3MjEzOQ==","user":{"login":"jchodera","id":3656088,"node_id":"MDQ6VXNlcjM2NTYwODg=","avatar_url":"https://avatars1.githubusercontent.com/u/3656088?v=4","gravatar_id":"","url":"https://api.github.com/users/jchodera","html_url":"https://github.com/jchodera","followers_url":"https://api.github.com/users/jchodera/followers","following_url":"https://api.github.com/users/jchodera/following{/other_user}","gists_url":"https://api.github.com/users/jchodera/gists{/gist_id}","starred_url":"https://api.github.com/users/jchodera/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jchodera/subscriptions","organizations_url":"https://api.github.com/users/jchodera/orgs","repos_url":"https://api.github.com/users/jchodera/repos","events_url":"https://api.github.com/users/jchodera/events{/privacy}","received_events_url":"https://api.github.com/users/jchodera/received_events","type":"User","site_admin":false},"created_at":"2018-08-20T21:39:09Z","updated_at":"2018-08-20T21:39:09Z","author_association":"CONTRIBUTOR","body":"@swails : Anything else you want me to do here?"}}
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