URL: <http://gna.org/bugs/?9732> Summary: Python 2.5 Project: relax Submitted by: bugman Submitted on: Sunday 08/12/2007 at 11:53 Category: relax's source code Severity: 5 - Blocker Priority: 9 - Immediate Status: None Privacy: Public Assigned to: bugman Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 1.2.10 Operating System: GNU/Linux _______________________________________________________ Details: When using Python 2.5, there is a fatal problem with the calculation of the model-free part of the gradient when optimising the diffusion tensor parameter together with the model-free parameters for all models. This appears to be an issue with Python 2.5 together with Numeric python 24.2. The problem does not occur when using Python 2.4 with the same Numeric version. Traceback (most recent call last): File "/home/edward/relax/relax-1.2/relax", line 454, in <module> Relax() File "/home/edward/relax/relax-1.2/relax", line 166, in __init__ self.interpreter.run() File "/home/edward/relax/relax-1.2/prompt/interpreter.py", line 213, in run run_script(intro=self.relax.intro_string, local=self.local, script_file=self.relax.script_file, quit=1) File "/home/edward/relax/relax-1.2/prompt/interpreter.py", line 388, in run_script console.interact(intro, local, script_file, quit) File "/home/edward/relax/relax-1.2/prompt/interpreter.py", line 340, in interact_script execfile(script_file, local) File "full_analysis_sphere.py", line 410, in <module> Main() File "full_analysis_sphere.py", line 220, in __init__ minimise('newton', run=name) File "/home/edward/relax/relax-1.2/prompt/minimisation.py", line 365, in minimise self.relax.generic.minimise.minimise(run=run, min_algor=min_algor, min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations, constraints=constraints, scaling=scaling, print_flag=print_flag) File "/home/edward/relax/relax-1.2/generic_fns/minimise.py", line 139, in minimise minimise(run=run, min_algor=min_algor, min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations, constraints=constraints, scaling=scaling, print_flag=print_flag) File "/home/edward/relax/relax-1.2/specific_fns/model_free.py", line 2372, in minimise results = generic_minimise(func=self.mf.func, dfunc=self.mf.dfunc, d2func=self.mf.d2func, args=(), x0=self.param_vector, min_algor=min_algor, min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, maxiter=max_iterations, A=A, b=b, full_output=1, print_flag=print_flag) File "/home/edward/relax/relax-1.2/minimise/generic.py", line 397, in generic_minimise results = method_of_multipliers(func=func, dfunc=dfunc, d2func=d2func, args=args, x0=x0, min_options=min_options, A=A, b=b, l=l, u=u, c=c, dc=dc, d2c=d2c, func_tol=func_tol, grad_tol=grad_tol, maxiter=maxiter, full_output=full_output, print_flag=print_flag) File "/home/edward/relax/relax-1.2/minimise/method_of_multipliers.py", line 143, in method_of_multipliers results = min.minimise() File "/home/edward/relax/relax-1.2/minimise/method_of_multipliers.py", line 397, in minimise results = self.generic_minimise(func=self.func_LA, dfunc=self.func_dLA, d2func=self.func_d2LA, args=self.args, x0=self.xk, min_algor=self.min_algor, min_options=self.min_options, func_tol=None, grad_tol=self.tk, maxiter=maxiter, full_output=1, print_flag=sub_print_flag, print_prefix="\t") File "/home/edward/relax/relax-1.2/minimise/generic.py", line 328, in generic_minimise results = newton(func=func, dfunc=dfunc, d2func=d2func, args=args, x0=x0, min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, maxiter=maxiter, full_output=full_output, print_flag=print_flag, print_prefix=print_prefix) File "/home/edward/relax/relax-1.2/minimise/newton.py", line 41, in newton min = Newton(func, dfunc, d2func, args, x0, min_options, func_tol, grad_tol, maxiter, a0, mu, eta, mach_acc, full_output, print_flag, print_prefix) File "/home/edward/relax/relax-1.2/minimise/newton.py", line 151, in __init__ self.setup_newton() File "/home/edward/relax/relax-1.2/minimise/newton.py", line 206, in setup_newton self.dfk, self.g_count = apply(self.dfunc, (self.xk,)+self.args), self.g_count + 1 File "/home/edward/relax/relax-1.2/minimise/method_of_multipliers.py", line 310, in func_dLA dfk = dL = apply(self.dfunc, (args[0],)+args[1:]) File "/home/edward/relax/relax-1.2/maths_fns/mf.py", line 883, in dfunc_all self.total_dchi2[data.start_index:data.end_index] = self.total_dchi2[data.start_index:data.end_index] + data.dchi2[index:] ValueError: frames are not aligned _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?9732> _______________________________________________ Message sent via/by Gna! http://gna.org/