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GLYCAM-Web / website

A bare-bones repo to contain public website stuff and issues related to the GLYCAM Web Django apps.
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2-8 linkage options not being shown. #96

Open gitoliver opened 2 years ago

gitoliver commented 2 years ago

Tool: Carb builder options page: DNeup5Aca2-8DNeup5Aca2-3DGlcpb1-OH

Bug Description: The 2-8 linkage has multiple conformers labeled A-E. However these aren't permutations, you pick one of A, B, C, D or E for the whole linkage. I assume this never worked. Some info is being printed by gmml and it's calculating the number of structures correctly, but I need to go check what the website is receiving, because we need to differentiate between the linkages types. Gmml test output for the above sequence: Number of likely shapes for this sequence is 10 Number of possible shapes for this sequence is 10 Name: DNeu5Acpa2-3DGlcpb, LinkageIndex: 1, Res1: 3, Res2: 2 LikelyRotamers: Phi, t, -g Name: DNeu5Acpa2-8DNeu5Acpa, LinkageIndex: 2, Res1: 4, Res2: 3 LikelyRotamers: Phi, A, B, C, D, E LikelyRotamers: Psi, A, B, C, D, E LikelyRotamers: Omg8, A, B, C, D, E LikelyRotamers: Omg7, A, B, C, D, E LikelyRotamers: Omg9, A, B, C, D, E Fin

gitoliver commented 2 weeks ago

This is still a broken thing on the site. Users can build 2-8 structures and a default is shown, but you cannot select anything on the options page and are stuck: DNeup5Aca2-8DNeup5Aca2-OME https://glycam.org/cb/options/55f1b1e7-6c49-43c9-ab9b-5fe240bbf661/ image

danwentworthart commented 1 week ago

I can confirm that the website is receiving the data you describe. At this point the need is to decide what this should look like. The table solution provided above is designed for up to 3 dihedrals, each with 3 rotamers. This dataset requires 5 sets of 5. I will look into it.

danwentworthart commented 1 week ago

It is more complex than that, because the other linkage wants the Phi options to have the normal 3 column layout. Tables may not be the way if each record doesn't fit the same pattern. I will ponder this.

gitoliver commented 6 days ago

Yes it's different. Each linkage needs a row with the 5 options. A, B, C, D, E. They must only pick one of those for each linkage. Have everything be A by default. In the future, I can see us having more or less conformers (e.g. A-F, or A-B)