Update of bug #11454 (project relax):
Priority: 5 - Normal => 7 - High
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Follow-up Comment #3:
Hi,
I had a look at some "final" run with 500 simulations and found out
something.
The simulations are affected by this break of the minimise() function when
encountering model "m0"...
See, for example, errors for S2 for residues before residue 218 (for which
"m0" was chosen) and after this residue. Before the residue, errors in S2 are
fine, but after they are excessively small...
==============================
...
216 val 1 error N m7 ... 0.031361478644779991
217 thr 1 error N m7 ... 0.038211292618960502
218 gly 1 error N m0 ... None
219 asn 1 error N m1 ... 1.112698441354078e-15
220 leu 1 error N m3 ... 3.2268254799268261e-15
...
==============================
If we have a look at some simulations, for example simulations 1, 2 and 3 :
==============================
...
216 val 0 sim_1 N m7 ... 0.78494175630280139
217 thr 0 sim_1 N m7 ... 0.82059932724210649
218 gly 0 sim_1 N m0 ... None
219 asn 0 sim_1 N m1 ... 0.9225077650606851
220 leu 0 sim_1 N m3 ... 0.84861925081698242
...
216 val 1 sim_2 N m7 ... 0.81063701088779105
217 thr 1 sim_2 N m7 ... 0.8206973815627201
218 gly 1 sim_2 N m0 ... None
219 asn 1 sim_2 N m1 ... 0.9225077650606851
220 leu 1 sim_2 N m3 ... 0.84861925081698242
...
216 val 1 sim_3 N m7 ... 0.83600457272281326
217 thr 1 sim_3 N m7 ... 0.81752904637249857
218 gly 1 sim_3 N m0 ... None
219 asn 1 sim_3 N m1 ... 0.9225077650606851
220 leu 1 sim_3 N m3 ... 0.84861925081698242
...
==============================
we see that simulated values vary for residues before 218 (with model "m0"),
but never vary (obviously are not simulated) for residues following this
first instance of model "m0" in the sequence.
This is a serious bug.
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[bug #11454] Constraint incorrectly supplied when using the "full_analysis.py" script