{"action":"created","issue":{"url":"https://api.github.com/repos/votca/xtp/issues/149","repository_url":"https://api.github.com/repos/votca/xtp","labels_url":"https://api.github.com/repos/votca/xtp/issues/149/labels{/name}","comments_url":"https://api.github.com/repos/votca/xtp/issues/149/comments","events_url":"https://api.github.com/repos/votca/xtp/issues/149/events","html_url":"https://github.com/votca/xtp/issues/149","id":351068953,"node_id":"MDU6SXNzdWUzNTEwNjg5NTM=","number":149,"title":"Refactor Atom Class","user":{"login":"JoshuaSBrown","id":4664476,"node_id":"MDQ6VXNlcjQ2NjQ0NzY=","avatar_url":"https://avatars1.githubusercontent.com/u/4664476?v=4","gravatar_id":"","url":"https://api.github.com/users/JoshuaSBrown","html_url":"https://github.com/JoshuaSBrown","followers_url":"https://api.github.com/users/JoshuaSBrown/followers","following_url":"https://api.github.com/users/JoshuaSBrown/following{/other_user}","gists_url":"https://api.github.com/users/JoshuaSBrown/gists{/gist_id}","starred_url":"https://api.github.com/users/JoshuaSBrown/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/JoshuaSBrown/subscriptions","organizations_url":"https://api.github.com/users/JoshuaSBrown/orgs","repos_url":"https://api.github.com/users/JoshuaSBrown/repos","events_url":"https://api.github.com/users/JoshuaSBrown/events{/privacy}","received_events_url":"https://api.github.com/users/JoshuaSBrown/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":{"login":"JoshuaSBrown","id":4664476,"node_id":"MDQ6VXNlcjQ2NjQ0NzY=","avatar_url":"https://avatars1.githubusercontent.com/u/4664476?v=4","gravatar_id":"","url":"https://api.github.com/users/JoshuaSBrown","html_url":"https://github.com/JoshuaSBrown","followers_url":"https://api.github.com/users/JoshuaSBrown/followers","following_url":"https://api.github.com/users/JoshuaSBrown/following{/other_user}","gists_url":"https://api.github.com/users/JoshuaSBrown/gists{/gist_id}","starred_url":"https://api.github.com/users/JoshuaSBrown/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/JoshuaSBrown/subscriptions","organizations_url":"https://api.github.com/users/JoshuaSBrown/orgs","repos_url":"https://api.github.com/users/JoshuaSBrown/repos","events_url":"https://api.github.com/users/JoshuaSBrown/events{/privacy}","received_events_url":"https://api.github.com/users/JoshuaSBrown/received_events","type":"User","site_admin":false},"assignees":[{"login":"JoshuaSBrown","id":4664476,"node_id":"MDQ6VXNlcjQ2NjQ0NzY=","avatar_url":"https://avatars1.githubusercontent.com/u/4664476?v=4","gravatar_id":"","url":"https://api.github.com/users/JoshuaSBrown","html_url":"https://github.com/JoshuaSBrown","followers_url":"https://api.github.com/users/JoshuaSBrown/followers","following_url":"https://api.github.com/users/JoshuaSBrown/following{/other_user}","gists_url":"https://api.github.com/users/JoshuaSBrown/gists{/gist_id}","starred_url":"https://api.github.com/users/JoshuaSBrown/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/JoshuaSBrown/subscriptions","organizations_url":"https://api.github.com/users/JoshuaSBrown/orgs","repos_url":"https://api.github.com/users/JoshuaSBrown/repos","events_url":"https://api.github.com/users/JoshuaSBrown/events{/privacy}","received_events_url":"https://api.github.com/users/JoshuaSBrown/received_events","type":"User","site_admin":false}],"milestone":null,"comments":6,"created_at":"2018-08-16T06:15:49Z","updated_at":"2018-09-07T12:52:05Z","closed_at":null,"author_association":"CONTRIBUTOR","body":"I need feedback before I do this. I will be doing this by inheriting from the basebead\r\n\r\nHowever, I have a few questions:\r\n1. What is the Weight method referring to is this the same as the Mass?\r\n2. I need a reminder of what these maps contain, I know we have discussed before:\r\n// charge state of segment => partial charge                                   \r\n  std::map<int, double> _Q;                                                      \r\n  std::map<int, double>::iterator _q;                                            \r\n  votca::tools::matrix _ptensor;\r\n3. What is the ptensor, is this describing the orientation of the momentum?\r\n4. How is the QM Id setup, is there a second atom object associated with the quantum chemistry optimized structure?\r\n\r\nQ is the partial charge where you define singlet, triplet and excited states?"},"comment":{"url":"https://api.github.com/repos/votca/xtp/issues/comments/419429664","html_url":"https://github.com/votca/xtp/issues/149#issuecomment-419429664","issue_url":"https://api.github.com/repos/votca/xtp/issues/149","id":419429664,"node_id":"MDEyOklzc3VlQ29tbWVudDQxOTQyOTY2NA==","user":{"login":"JensWehner","id":12139113,"node_id":"MDQ6VXNlcjEyMTM5MTEz","avatar_url":"https://avatars3.githubusercontent.com/u/12139113?v=4","gravatar_id":"","url":"https://api.github.com/users/JensWehner","html_url":"https://github.com/JensWehner","followers_url":"https://api.github.com/users/JensWehner/followers","following_url":"https://api.github.com/users/JensWehner/following{/other_user}","gists_url":"https://api.github.com/users/JensWehner/gists{/gist_id}","starred_url":"https://api.github.com/users/JensWehner/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/JensWehner/subscriptions","organizations_url":"https://api.github.com/users/JensWehner/orgs","repos_url":"https://api.github.com/users/JensWehner/repos","events_url":"https://api.github.com/users/JensWehner/events{/privacy}","received_events_url":"https://api.github.com/users/JensWehner/received_events","type":"User","site_admin":false},"created_at":"2018-09-07T12:52:05Z","updated_at":"2018-09-07T12:52:05Z","author_association":"MEMBER","body":"I personally think, the atom object should have non of this information, ecp charge is purely interesting for QMAtoms"}}
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