{"action":"created","issue":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/736","repository_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py","labels_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/736/labels{/name}","comments_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/736/comments","events_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/736/events","html_url":"https://github.com/ReactionMechanismGenerator/RMG-Py/issues/736","id":169021078,"number":736,"title":"Some PDep reactions are generated as irreversible","user":{"login":"alongd","id":16158262,"avatar_url":"https://avatars.githubusercontent.com/u/16158262?v=3","gravatar_id":"","url":"https://api.github.com/users/alongd","html_url":"https://github.com/alongd","followers_url":"https://api.github.com/users/alongd/followers","following_url":"https://api.github.com/users/alongd/following{/other_user}","gists_url":"https://api.github.com/users/alongd/gists{/gist_id}","starred_url":"https://api.github.com/users/alongd/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/alongd/subscriptions","organizations_url":"https://api.github.com/users/alongd/orgs","repos_url":"https://api.github.com/users/alongd/repos","events_url":"https://api.github.com/users/alongd/events{/privacy}","received_events_url":"https://api.github.com/users/alongd/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":2,"created_at":"2016-08-03T00:37:48Z","updated_at":"2016-08-03T00:58:58Z","closed_at":null,"body":"Some PDep reactions in many RMG model are irreversible (See e.g., issue #731). From an email exchange with @jwallen, this is indeed unintentional. As a first stage or short-term solution, @whgreen suggested to add a module that runs subsequent to model completion that by default converts all `=>` signs to `=` (unless the user explicitly chooses not to in the input file). This will also affect many ERC-FoundationFuelv0.9 library reactions which are defined as irreversible, e.g.:\r\n```\r\nCH3(10)+O(26)=>H(5)+H2(7)+CO(29)\r\nO(26)+CH2(34)=>H(5)+H(5)+CO(29)\r\nO2(4)+CH2(34)=>O(26)+CH2O(35)\r\n```\r\nSince we don't want to allow the reactions with three products to become reversible, perhaps the suggested module should prohibit this?"},"comment":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/comments/237099532","html_url":"https://github.com/ReactionMechanismGenerator/RMG-Py/issues/736#issuecomment-237099532","issue_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/736","id":237099532,"user":{"login":"whgreen","id":1228720,"avatar_url":"https://avatars.githubusercontent.com/u/1228720?v=3","gravatar_id":"","url":"https://api.github.com/users/whgreen","html_url":"https://github.com/whgreen","followers_url":"https://api.github.com/users/whgreen/followers","following_url":"https://api.github.com/users/whgreen/following{/other_user}","gists_url":"https://api.github.com/users/whgreen/gists{/gist_id}","starred_url":"https://api.github.com/users/whgreen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/whgreen/subscriptions","organizations_url":"https://api.github.com/users/whgreen/orgs","repos_url":"https://api.github.com/users/whgreen/repos","events_url":"https://api.github.com/users/whgreen/events{/privacy}","received_events_url":"https://api.github.com/users/whgreen/received_events","type":"User","site_admin":false},"created_at":"2016-08-03T00:58:58Z","updated_at":"2016-08-03T00:58:58Z","body":"Alon,\n  Aye reversible reactions with three products really a problem? Can you test in CHEMKIN and in the RMG ode solver?\n    Bill\n\nSent from my iPhone\n\nOn Aug 2, 2016, at 8:37 PM, Alon Grinberg Dana <notifications@github.com<mailto:notifications@github.com>> wrote:\n\n\nSome PDep reactions in many RMG model are irreversible (See e.g., issue #731<https://github.com/ReactionMechanismGenerator/RMG-Py/issues/731>). From an email exchange with @jwallen<https://github.com/jwallen>, this is indeed unintentional. As a first stage or short-term solution, @whgreen<https://github.com/whgreen> suggested to add a module that runs subsequent to model completion that by default converts all => signs to = (unless the user explicitly chooses not to in the input file). This will also affect many ERC-FoundationFuelv0.9 library reactions which are defined as irreversible, e.g.:\n\nCH3(10)+O(26)=>H(5)+H2(7)+CO(29)\nO(26)+CH2(34)=>H(5)+H(5)+CO(29)\nO2(4)+CH2(34)=>O(26)+CH2O(35)\n\n\nSince we don't want to allow the reactions with three products to become reversible, perhaps the suggested module should prohibit this?\n\n—\nYou are receiving this because you were mentioned.\nReply to this email directly, view it on GitHub<https://github.com/ReactionMechanismGenerator/RMG-Py/issues/736>, or mute the thread<https://github.com/notifications/unsubscribe-auth/ABK_sA4c257aROJsTzFW_lSKxc8nBI-9ks5qb-LegaJpZM4JbMB2>.\n"}}
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