imp icon indicating copy to clipboard operation
imp copied to clipboard

Invalid RMF files produced (rigid body members marked as rigid, not nonrigid)

Open benmwebb opened this issue 10 years ago • 1 comments

@pellarin reports that running https://github.com/salilab/mediator/tree/master/mediator_modeling/template/modeling.py generates RMF files that look like:

% rmf_show -v
...
 + "med3" [representation]
     molecule (sequence): 1(s)
   + "Beads" [representation]
       rigid body index (IMP): 262099(s)
       translation: [29.2966, 3.14344, 55.0695]
       rotation: [0.582091, 0.753277, -0.00997226, -0.306013]
     - "med3_1-40_bead_floppy_body_rigid_body_member" [representation]
         coordinates (physics): [0, 0, 0](s)
         translation (physics): [10.0253, -74.7453, -30.4948](s)
         rotation (physics): [1, 0, 0, 0](s)

Note that the translation and rotation of the floppy body are marked as static (s). This causes IMP to treat it as a rigid member when it reads it back in. This is incorrect because the floppy body is a nonrigid member.

benmwebb avatar Sep 19 '14 22:09 benmwebb

@pellarin modeling.py does not work with today's IMP, so cannot reproduce:

$ ~/imp/release/setup_environment.sh python modeling.py 
autobuild_model: constructing med6 from pdb ../pdb_files/head_module_em_aligned_translated.pdb and chain G
autobuild_model: constructing fragment (1, 60) from pdb
autobuild_model: constructing fragment (61, 82) as a bead
autobuild_model: constructing fragment (83, 192) from pdb
autobuild_model: constructing fragment (193, 295) as a bead
Traceback (most recent call last):
  File "modeling.py", line 79, in <module>
    bm1.build_model(domains)
  File "/clarinet1/home/ben/imp/release/lib/IMP/pmi/macros.py", line 459, in build_model
    for k in super_rb:
TypeError: 'NoneType' object is not iterable

benmwebb avatar Sep 19 '14 23:09 benmwebb

Latest IMP+PMI+mediator do not show this behavior for med3_1-40_bead_floppy_body_rigid_body_member.

benmwebb avatar Dec 05 '22 21:12 benmwebb