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Tue 28 Feb 15:54:45 GMT 2023
From 8th Feb
add hydrogens atoms, auto-fit rotamer -> messes up bonding ::: 2
Thu 23 Mar 15:45:49 GMT 2023
- sequence mismatches ::: 2
- B-factor this vs average/sd B-factor environment ::: 2
Fri 7 Apr 03:52:28 BST 2023
- make an interface to gaussian surface that allows me to specify the atom selection
(e.g "all atoms", or "not ligand") ::: 2
Tue 18 Apr 23:04:19 BST 2023
o Add Bond-by-distance (normal/basic coot bonding) ::: 4
Mon 24 Apr 23:06:48 BST 2023
B602 ZN is normal atom size in 4puc (so it looks tiny compared to the water atoms) ::: 1
Mon 24 Apr 23:13:58 BST 2023
Filo ligand indexing problem:
https://app.pumble.com/workspace/640ef18548ea1715f1efcfd7/6410560e58fdda5cb73d0199?message=6446c12b9d80c05aa5a8ff56
::: 2
Mon 24 Apr 23:16:03 BST 2023
Make the GM restraints drawable - use generic-3d lines?
::: 1
Mon 24 Apr 23:32:59 BST 2023
for the agenda: middle-mouse for panning.
Fri 19 May 17:40:33 BST 2023
A check for git server,
B check how much pyrogen is transferable
Fri 2 Jun 16:02:06 BST 2023
o function for fix atom at position (and refine for n cycles)
Sat 3 Jun 19:33:43 BST 2023
o in coot-refinement we have move_single_atom_of_moving_atoms(). That doesn't care if the
atom has been marked fixed or not!
Thu 8 Jun 05:49:47 BST 2023
From molecule_class_info_residues.cc
// Lovell et al. 2003, 50, 437 Protein Structure, Function and Genetics values:
// BL says:: should these be the one set?!
//ftype level_prefered = 0.02;
//ftype level_allowed = 0.002;
ftype level_prefered = graphics_info_t::rama_level_prefered;
ftype level_allowed = graphics_info_t::rama_level_allowed;
Wed 23 Aug 16:04:12 BST 2023
Add a std::string message to simple-mesh.hh so that when the status is 0, then an error
message can be displayed. For example selecting //A/1-111 in 1x8b.
Gaussian surface on //A/901 doesn't work either.
--- Done Items ---
o add a status flag to simple_mesh_t - used for "did we run out of memory/bad alloc"? (say) ::: 1
* Done.
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