Changes between Version 25 and Version 26 of NTTData

Timestamp:

Jun 17, 2021, 2:21:14 PM (4 years ago)

Author:

Elaine Meng

Comment:

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NTTData

@@ -269 +269 @@
 - Some issues with NIH-3D script dealing with NMR ensembles outputs whole thing when we'd just rather use the first conformation. Eric: send me an e-mail. Phil: OK!
 - Enduvo has some issues with their glb reader, so let's wait until those are sorted out before sending them files from ChimeraX.
-- Re export: PDB doesn't have total molecular weight, only per each entity. We remove waters and other stuff but would like export to include total molecular weight of atoms that are present (not including hydrogens or missing segments). Elaine: why not atom count instead? Darrell: let's re-examine the logic and then take a look at calculating what we need. Darrell: important thing is really the scale. TG: like dimensions in angstroms? Darrell: degree of magnification. Elaine: inherently angstroms, but we don't know how large it will be when 3D-printed. Greg: Blender units are meters.
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+- Re export: PDB doesn't have total molecular weight, only per each entity. We remove waters and other stuff but would like export to include total molecular weight of atoms that are present (not including hydrogens or missing segments). Elaine: why not atom count instead? Darrell: let's re-examine the logic and then take a look at calculating what we need. Darrell: important thing is really the scale. TG: like dimensions in angstroms? Darrell: degree of magnification. Elaine: inherently angstroms, but we don't know how large it will be when 3D-printed. Greg: Blender units are meters. Phil: perhaps useful to export lengths of bounding box in X,Y,Z. Greg: we may need to improve our calculation of the global bounding box. Darrell: also may be rotated relative to the molecule.  Elaine: how about "measure inertia"?  But problem is that it doesn't enclose everything like a convex hull.  Tom G: perhaps we can provide a similar command that encloses all atoms and/or surfaces.
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