{"action":"created","issue":{"url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/70","labels_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/70/labels{/name}","comments_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/70/comments","events_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/70/events","html_url":"https://github.com/paesanilab/mbpol_openmm_plugin/pull/70","id":97799385,"number":70,"title":"[WIP] Python tests","user":{"login":"sqamara","id":7221025,"avatar_url":"https://avatars.githubusercontent.com/u/7221025?v=3","gravatar_id":"","url":"https://api.github.com/users/sqamara","html_url":"https://github.com/sqamara","followers_url":"https://api.github.com/users/sqamara/followers","following_url":"https://api.github.com/users/sqamara/following{/other_user}","gists_url":"https://api.github.com/users/sqamara/gists{/gist_id}","starred_url":"https://api.github.com/users/sqamara/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/sqamara/subscriptions","organizations_url":"https://api.github.com/users/sqamara/orgs","repos_url":"https://api.github.com/users/sqamara/repos","events_url":"https://api.github.com/users/sqamara/events{/privacy}","received_events_url":"https://api.github.com/users/sqamara/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":4,"created_at":"2015-07-28T20:50:33Z","updated_at":"2015-09-01T18:49:12Z","closed_at":null,"pull_request":{"url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/pulls/70","html_url":"https://github.com/paesanilab/mbpol_openmm_plugin/pull/70","diff_url":"https://github.com/paesanilab/mbpol_openmm_plugin/pull/70.diff","patch_url":"https://github.com/paesanilab/mbpol_openmm_plugin/pull/70.patch"},"body":"Working on reference tests.  In Electrostatics Force, system has no means of setting the charge redistribution, therefore tests cannot match cpp tests.  Ideas for work around: repurpose an unused function of the force class to set the charge redistribution, have option in xml for user to specify."},"comment":{"url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/comments/136825652","html_url":"https://github.com/paesanilab/mbpol_openmm_plugin/pull/70#issuecomment-136825652","issue_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/70","id":136825652,"user":{"login":"sqamara","id":7221025,"avatar_url":"https://avatars.githubusercontent.com/u/7221025?v=3","gravatar_id":"","url":"https://api.github.com/users/sqamara","html_url":"https://github.com/sqamara","followers_url":"https://api.github.com/users/sqamara/followers","following_url":"https://api.github.com/users/sqamara/following{/other_user}","gists_url":"https://api.github.com/users/sqamara/gists{/gist_id}","starred_url":"https://api.github.com/users/sqamara/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/sqamara/subscriptions","organizations_url":"https://api.github.com/users/sqamara/orgs","repos_url":"https://api.github.com/users/sqamara/repos","events_url":"https://api.github.com/users/sqamara/events{/privacy}","received_events_url":"https://api.github.com/users/sqamara/received_events","type":"User","site_admin":false},"created_at":"2015-09-01T18:49:12Z","updated_at":"2015-09-01T18:49:12Z","body":"I do not think it is because of the difference in input coordinates.  the results are\r\nenergy = -7.095074450433603 kcal/mol\r\nForces: \r\n(-3.1926457087433158, 2.4269320600553472, -10.388647968506826) Kcal/mol/A\r\n\r\n(2.8561765765117872, -1.0581429413298884, 1.4860413687116527) Kcal/mol/A\r\n\r\n(0.015673477349190557, -0.4508908033036091, 2.4255131031743025) Kcal/mol/A\r\n\r\n(0.0, 0.0, 0.0) Kcal/mol/A\r\n\r\n(1.7093727295193313, 3.9649495595807682, -3.1855956018005065) Kcal/mol/A\r\n\r\n(0.239216466298758, 0.7055451759488467, 8.802527395588829) Kcal/mol/A\r\n\r\n(-0.13264896589055936, -0.3352510973956325, 0.7918512245954168) Kcal/mol/A\r\n\r\n(0.0, 0.0, 0.0) Kcal/mol/A\r\n\r\n(2.8846439520587324, 4.37627214452168, 1.6338908177946907) Kcal/mol/A\r\n\r\n(-2.57412320007399, -4.43149472225196, -0.2332807043804698) Kcal/mol/A\r\n\r\n(-1.8056653270299359, -5.1979193758255535, -1.3322996351770873) Kcal/mol/A\r\n\r\n(0.0, 0.0, 0.0) Kcal/mol/A\r\n\r\nand the expected are\r\nenergy =-19.6545 Kcal/mol \r\nForces:\r\n[-5.53127, 1.42697, -26.8317] Kcal/mol/A \r\n\r\n[5.00427, -1.62032, 5.9788] Kcal/mol/A \r\n\r\n[-0.304354, -0.551834, 6.1784] Kcal/mol/A \r\n\r\n[6.07087, 16.3677, 7.41079] Kcal/mol/A \r\n\r\n[-1.38257, -3.3467, 10.5548] Kcal/mol/A \r\n\r\n[-1.02774, -2.34605, 0.300803] Kcal/mol/A \r\n\r\n[3.04715, 3.39407, -1.12422] Kcal/mol/A \r\n\r\n[-3.13591, -5.75858, -1.368] Kcal/mol/A \r\n\r\n[-2.74044, -7.56528, -1.0997] Kcal/mol/A\r\n"}}