Author: bugman Date: Wed Sep 24 09:57:17 2014 New Revision: 25991 URL: http://svn.gna.org/viewcvs/relax?rev=25991&view=rev Log: Fixes for the recent commit restorations for the SciPy quadratic integration. The cdp.quad_int flag is now passed into the specific_analyses.frame_order.optimisation multiprocessor command objects which then pass it into the target function. Modified: branches/frame_order_cleanup/specific_analyses/frame_order/api.py branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py Modified: branches/frame_order_cleanup/specific_analyses/frame_order/api.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/api.py?rev=25991&r1=25990&r2=25991&view=diff ============================================================================== --- branches/frame_order_cleanup/specific_analyses/frame_order/api.py (original) +++ branches/frame_order_cleanup/specific_analyses/frame_order/api.py Wed Sep 24 09:57:17 2014 @@ -493,7 +493,7 @@ memo = Frame_order_memo(sim_index=sim_index, scaling_matrix=scaling_matrix[0]) # Set up the command object to send to the slave and execute. - command = Frame_order_grid_command(points=subdivision, scaling_matrix=scaling_matrix[0], sim_index=sim_index, model=cdp.model, param_vector=param_vector, full_tensors=full_tensors, full_in_ref_frame=full_in_ref_frame, rdcs=rdcs, rdc_err=rdc_err, rdc_weight=rdc_weight, rdc_vect=rdc_vect, rdc_const=rdc_const, pcs=pcs, pcs_err=pcs_err, pcs_weight=pcs_weight, atomic_pos=atomic_pos, temp=temp, frq=frq, paramag_centre=paramag_centre, com=com, ave_pos_pivot=ave_pos_pivot, pivot=pivot, pivot_opt=pivot_opt, sobol_max_points=sobol_max_points, sobol_oversample=sobol_oversample, verbosity=verbosity) + command = Frame_order_grid_command(points=subdivision, scaling_matrix=scaling_matrix[0], sim_index=sim_index, model=cdp.model, param_vector=param_vector, full_tensors=full_tensors, full_in_ref_frame=full_in_ref_frame, rdcs=rdcs, rdc_err=rdc_err, rdc_weight=rdc_weight, rdc_vect=rdc_vect, rdc_const=rdc_const, pcs=pcs, pcs_err=pcs_err, pcs_weight=pcs_weight, atomic_pos=atomic_pos, temp=temp, frq=frq, paramag_centre=paramag_centre, com=com, ave_pos_pivot=ave_pos_pivot, pivot=pivot, pivot_opt=pivot_opt, sobol_max_points=sobol_max_points, sobol_oversample=sobol_oversample, verbosity=verbosity, quad_int=cdp.quad_int) # Add the slave command and memo to the processor queue. processor.add_to_queue(command, memo) @@ -590,7 +590,7 @@ memo = Frame_order_memo(sim_index=sim_index, scaling_matrix=scaling_matrix[0]) # Set up the command object to send to the slave and execute. - command = Frame_order_minimise_command(min_algor=min_algor, min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations, scaling_matrix=scaling_matrix[0], constraints=constraints, sim_index=sim_index, model=cdp.model, param_vector=param_vector, full_tensors=full_tensors, full_in_ref_frame=full_in_ref_frame, rdcs=rdcs, rdc_err=rdc_err, rdc_weight=rdc_weight, rdc_vect=rdc_vect, rdc_const=rdc_const, pcs=pcs, pcs_err=pcs_err, pcs_weight=pcs_weight, atomic_pos=atomic_pos, temp=temp, frq=frq, paramag_centre=paramag_centre, com=com, ave_pos_pivot=ave_pos_pivot, pivot=pivot, pivot_opt=pivot_opt, sobol_max_points=sobol_max_points, sobol_oversample=sobol_oversample, verbosity=verbosity) + command = Frame_order_minimise_command(min_algor=min_algor, min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations, scaling_matrix=scaling_matrix[0], constraints=constraints, sim_index=sim_index, model=cdp.model, param_vector=param_vector, full_tensors=full_tensors, full_in_ref_frame=full_in_ref_frame, rdcs=rdcs, rdc_err=rdc_err, rdc_weight=rdc_weight, rdc_vect=rdc_vect, rdc_const=rdc_const, pcs=pcs, pcs_err=pcs_err, pcs_weight=pcs_weight, atomic_pos=atomic_pos, temp=temp, frq=frq, paramag_centre=paramag_centre, com=com, ave_pos_pivot=ave_pos_pivot, pivot=pivot, pivot_opt=pivot_opt, sobol_max_points=sobol_max_points, sobol_oversample=sobol_oversample, verbosity=verbosity, quad_int=cdp.quad_int) # Add the slave command and memo to the processor queue. processor.add_to_queue(command, memo) Modified: branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=25991&r1=25990&r2=25991&view=diff ============================================================================== --- branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py (original) +++ branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py Wed Sep 24 09:57:17 2014 @@ -941,7 +941,7 @@ class Frame_order_grid_command(Slave_command): """Command class for relaxation dispersion optimisation on the slave processor.""" - def __init__(self, points=None, scaling_matrix=None, sim_index=None, model=None, param_vector=None, full_tensors=None, full_in_ref_frame=None, rdcs=None, rdc_err=None, rdc_weight=None, rdc_vect=None, rdc_const=None, pcs=None, pcs_err=None, pcs_weight=None, atomic_pos=None, temp=None, frq=None, paramag_centre=None, com=None, ave_pos_pivot=None, pivot=None, pivot_opt=None, sobol_max_points=None, sobol_oversample=None, verbosity=None): + def __init__(self, points=None, scaling_matrix=None, sim_index=None, model=None, param_vector=None, full_tensors=None, full_in_ref_frame=None, rdcs=None, rdc_err=None, rdc_weight=None, rdc_vect=None, rdc_const=None, pcs=None, pcs_err=None, pcs_weight=None, atomic_pos=None, temp=None, frq=None, paramag_centre=None, com=None, ave_pos_pivot=None, pivot=None, pivot_opt=None, sobol_max_points=None, sobol_oversample=None, verbosity=None, quad_int=False): """Initialise the base class, storing all the master data to be sent to the slave processor. This method is run on the master processor whereas the run() method is run on the slave processor. @@ -998,6 +998,8 @@ @type sobol_oversample: int @keyword verbosity: The verbosity level. This is used by the result command returned to the master for printouts. @type verbosity: int + @keyword quad_int: A flag which if True will perform high precision numerical integration via the scipy.integrate quad(), dblquad() and tplquad() integration methods rather than the rough quasi-random numerical integration. + @type quad_int: bool """ # Store the arguments. @@ -1026,6 +1028,7 @@ self.sobol_max_points = sobol_max_points self.sobol_oversample = sobol_oversample self.verbosity = verbosity + self.quad_int = quad_int def run(self, processor, completed): @@ -1077,7 +1080,7 @@ class Frame_order_minimise_command(Slave_command): """Command class for relaxation dispersion optimisation on the slave processor.""" - def __init__(self, min_algor=None, min_options=None, func_tol=None, grad_tol=None, max_iterations=None, scaling_matrix=None, constraints=False, sim_index=None, model=None, param_vector=None, full_tensors=None, full_in_ref_frame=None, rdcs=None, rdc_err=None, rdc_weight=None, rdc_vect=None, rdc_const=None, pcs=None, pcs_err=None, pcs_weight=None, atomic_pos=None, temp=None, frq=None, paramag_centre=None, com=None, ave_pos_pivot=None, pivot=None, pivot_opt=None, sobol_max_points=None, sobol_oversample=None, verbosity=None): + def __init__(self, min_algor=None, min_options=None, func_tol=None, grad_tol=None, max_iterations=None, scaling_matrix=None, constraints=False, sim_index=None, model=None, param_vector=None, full_tensors=None, full_in_ref_frame=None, rdcs=None, rdc_err=None, rdc_weight=None, rdc_vect=None, rdc_const=None, pcs=None, pcs_err=None, pcs_weight=None, atomic_pos=None, temp=None, frq=None, paramag_centre=None, com=None, ave_pos_pivot=None, pivot=None, pivot_opt=None, sobol_max_points=None, sobol_oversample=None, verbosity=None, quad_int=False): """Initialise the base class, storing all the master data to be sent to the slave processor. This method is run on the master processor whereas the run() method is run on the slave processor. @@ -1142,6 +1145,8 @@ @type sobol_oversample: int @keyword scaling_matrix: The diagonal, square scaling matrix. @type scaling_matrix: numpy diagonal matrix + @keyword quad_int: A flag which if True will perform high precision numerical integration via the scipy.integrate quad(), dblquad() and tplquad() integration methods rather than the rough quasi-random numerical integration. + @type quad_int: bool """ # Store some arguments. @@ -1174,6 +1179,7 @@ self.sobol_max_points = sobol_max_points self.sobol_oversample = sobol_oversample self.verbosity = verbosity + self.quad_int = quad_int # Linear constraints. self.A, self.b = None, None