Author: tlinnet
Date: Mon May 5 01:14:25 2014
New Revision: 22953
URL: http://svn.gna.org/viewcvs/relax?rev=22953&view=rev
Log:
Attempt to implement function map_bounds in API for relax_disp.
bug #22012(https://gna.org/bugs/?22012): dx.map not implemented for pipe
type relax_disp.
Modified:
trunk/specific_analyses/relax_disp/api.py
Modified: trunk/specific_analyses/relax_disp/api.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/api.py?rev=22953&r1=22952&r2=22953&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/api.py (original)
+++ trunk/specific_analyses/relax_disp/api.py Mon May 5 01:14:25 2014
@@ -40,7 +40,7 @@
from specific_analyses.api_common import API_common
from specific_analyses.relax_disp.checks import check_model_type
from specific_analyses.relax_disp.data import average_intensity,
calc_rotating_frame_params, find_intensity_keys, generate_r20_key,
has_exponential_exp_type, has_proton_mmq_cpmg, loop_cluster, loop_exp_frq,
loop_exp_frq_offset_point, loop_time, pack_back_calc_r2eff,
return_param_key_from_data, spin_ids_to_containers
-from specific_analyses.relax_disp.optimisation import Disp_memo,
Disp_minimise_command, back_calc_peak_intensities, back_calc_r2eff,
calculate_r2eff, minimise_r2eff
+from specific_analyses.relax_disp.optimisation import Disp_memo,
Disp_minimise_command, back_calc_peak_intensities, back_calc_r2eff,
calculate_r2eff, grid_search_setup, minimise_r2eff
from specific_analyses.relax_disp.parameter_object import Relax_disp_params
from specific_analyses.relax_disp.parameters import
assemble_scaling_matrix, get_param_names, get_value, loop_parameters,
param_index_to_param_info, param_num
from specific_analyses.relax_disp.variables import
EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ, MODEL_LIST_MMQ, PARAMS_R20
@@ -481,6 +481,65 @@
# Minimisation.
self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc,
constraints=constraints, verbosity=verbosity, sim_index=sim_index)
+
+
+ def map_bounds(self, param, spin_id=None):
+ """Create bounds for the OpenDX mapping function.
+
+ @param param: The name of the parameter to return the lower
and upper bounds of.
+ @type param: str
+ @param spin_id: The spin identification string (unused).
+ @type spin_id: None
+ @return: The upper and lower bounds of the parameter.
+ @rtype: list of float
+ """
+
+ # Is the parameter is valid?
+ if not self._PARAMS.contains(param):
+ raise RelaxError("The parameter '%s' is not valid for this
data pipe type." % param)
+
+ # Return the spin.
+ spin = return_spin(spin_id)
+
+ # Loop over each spectrometer frequency and dispersion point to
collect param_keys.
+ param_keys = []
+ for exp_type, frq, offset, point in loop_exp_frq_offset_point():
+ # The parameter key.
+ param_key = return_param_key_from_data(exp_type=exp_type,
frq=frq, offset=offset, point=point)
+
+ # Collect the key.
+ param_keys.append(param_key)
+
+ # Diagonal scaling.
+ scaling_matrix = assemble_scaling_matrix(spins=[spin],
key=param_keys[0], scaling=False)
+
+ # The initial parameter vector.
+ param_vector = []
+
+ # Collect param_names.
+ param_names = []
+ for param_name, param_index, si, r20_key in
loop_parameters(spins=[spin]):
+ # Add to the param vector.
+ param_vector.append([0.0])
+
+ # Collect parameter names.
+ param_names.append(param_name)
+
+
+ # Define default for grid search.
+ lower = None
+ upper = None
+ inc = 0
+
+ # Get the grid search minimisation options.
+ grid_size, inc_new, lower_new, upper_new =
grid_search_setup(spins=[spin], spin_ids=[spin_id],
param_vector=param_vector, lower=lower, upper=upper, inc=inc,
scaling_matrix=scaling_matrix)
+
+ # Loop over the parameter names.
+ for i in range(len(param_names)):
+ # Test if the parameter is in the list:
+
+ if param_names[i] == param:
+ return [lower_new[i], upper_new[i]]
def minimise(self, min_algor=None, min_options=None, func_tol=None,
grad_tol=None, max_iterations=None, constraints=False, scaling=True,
verbosity=0, sim_index=None, lower=None, upper=None, inc=None):
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Re: r22953 - /trunk/specific_analyses/relax_disp/api.py