URL: <http://gna.org/bugs/?11454> Summary: Constraint incorrectly supplied when using the "full_analysis.py" script Project: relax Submitted by: semor Submitted on: Monday 04/07/2008 at 16:54 Category: relax's source code Severity: 4 - Important Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: Repository: 1.2 line Operating System: GNU/Linux _______________________________________________________ Details: Hi, I am using the full_analysis.py script and got an intriguing warning in the "final" step. It seems there is a problem with the setting of the constraints for the minimise() function during monte carlo simulations... ================== relax> minimise(*args=('newton',), run='final', func_tol=1e-25, max_iterations=10000000, constraints=1, scaling=1, print_flag=1) Simulation 1 The constraints have been incorrectly supplied. Simulation 2 The constraints have been incorrectly supplied. ... ================== After a lookup in the logs of the 5 diffusion models, I found out that this problem arised at every round of optimization. In these cases, the error message is like : ================== Method of Multipliers ~~~~~~~~~~~~~~~~~~~~~ The constraints have been incorrectly supplied. ================== The script used was the sample script with some subtle modifications such as "DIFF_MODEL", "PDB_FILE", "SEQUENCE", "RELAX_DATA", "UNRES" (here set to None), "MC_NUM", and "CONV_LOOP" (here set to 1). Thanks for help ! Sébastien :) _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?11454> _______________________________________________ Message sent via/by Gna! http://gna.org/