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dancsi / OrthoCCTools

Computational coiled-coil peptide design toolkit, written in modern C++
https://www.dancsi.net/icipa
MIT License
3 stars 2 forks source link

[Solver] No *.current file (and only one set found) #14

Open ajasja opened 6 years ago

ajasja commented 6 years ago

With the old scorer a {out-name}.current file was created containing all the set of same size. This does not happen with v3.

Exact steps to reproduce are attached in the notebooks. You only have to adjust the paths to the executables. The hepran package is not needed (although I should put it somewhere soon anyway).

Sets found with old scorer:

P628,P628
P706,P706
P772,P772
P829,P829
P999,P999
P2143,P2143
P2252,P2252
P2290,P2290
P2447,P2447
P2458,P2458
#######################
P706,P706
P733,P733
P743,P743
P804,P804
P831,P831
P914,P914
P2127,P2127
P2290,P2290
P2330,P2330
P2445,P2445
#######################
P103,P103
P765,P765
P799,P799
P804,P804
P933,P933
P2142,P2142
P2252,P2252
P2447,P2447
P2458,P2458
P2786,P2786
#######################
P627,P627
P706,P706
P733,P733
P772,P772
P817,P817
P2143,P2143
P2252,P2252
P2290,P2290
P2447,P2447
P2458,P2458
#######################
P103,P103
P765,P765
P799,P799
P804,P804
P933,P933
P2138,P2138
P2252,P2252
P2447,P2447
P2458,P2458
P2786,P2786
#######################
P733,P733
P743,P743
P804,P804
P831,P831
P2143,P2143
P2165,P2165
P2252,P2252
P2354,P2354
P2786,P2786
P2970,P2970
#######################
P706,P706
P733,P733
P772,P772
P887,P887
P914,P914
P2143,P2143
P2148,P2148
P2290,P2290
P2330,P2330
P2447,P2447
#######################
P706,P706
P733,P733
P772,P772
P914,P914
P999,P999
P2143,P2143
P2148,P2148
P2290,P2290
P2330,P2330
P2447,P2447

Sets found with the new scorer

P76,P76
P743,P743
P796,P796
P930,P930
P989,P989
P2175,P2175
P2253,P2253
P2290,P2290
P2319,P2319
P2444,P2444
ajasja commented 6 years ago

Even on exactly the same scoring file, the solvers produces different scorer-comparison.zip results!

dancsi commented 6 years ago

Ok, so something is very wrong. Which is strange, since the solver is almost unmodified between this version and the version in the old repo.

andy-brodnik commented 6 years ago

Randomness?

LPA

On 13/12/2017 16:26, Daniel Siladji wrote:

Ok, so something is very wrong. Which is strange, since the solver is almost unmodified between this version and the version in the old repo.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/dancsi/DiplomaThesis/issues/14#issuecomment-351424552, or mute the thread https://github.com/notifications/unsubscribe-auth/AZN4b0qLX6el1Nf5E3UQiHgJOvzPXK3aks5s_-y7gaJpZM4Q_ArN.

-- Andrej (Andy) Brodnik

University of Primorska Department of Information Science and Technology

ajasja commented 6 years ago

@andy-brodnik I thought the solver was deterministic (if I run it with the same version for the same input I get the same output).

dancsi commented 6 years ago

That is the beauty of multithreaded algorithms, subtle timing issues can influence the exact result (but hopefully not its size). It is also possible that the modifications I made to the clique algorithm introduced a bug.

andy-brodnik commented 6 years ago

Well, parallel algorithms are also deterministic and non-deterministic. :-|

LPA

Daniel Siladji je 14. 12. 2017 ob 11:22 napisal:

That is the beauty of multithreaded algorithms, subtle timing issues can influence the exact result (but hopefully not its size). It is also possible that the modifications I made to the clique algorithm introduced a bug.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/dancsi/DiplomaThesis/issues/14#issuecomment-351669662, or mute the thread https://github.com/notifications/unsubscribe-auth/AZN4b-L1jLna34lt7eEwTYZ475vCbSWfks5tAPbmgaJpZM4Q_ArN.

-- University of Primorska Department of Information Science and Technology

ajasja commented 6 years ago

Since the old solver works, this is low-priority