Author: bugman
Date: Wed Sep 24 17:50:52 2014
New Revision: 26020
URL: http://svn.gna.org/viewcvs/relax?rev=26020&view=rev
Log:
The frame order auto-analysis Optimisation_settings object now supports the
quad_int flag.
This is for activating the SciPy quadratic integration. It is accepted as an
argument for the
add_grid() and add_min() methods, and it returned by the new
get_grid_quad_int() and
get_min_quad_int() methods.
Modified:
branches/frame_order_cleanup/auto_analyses/frame_order.py
Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=26020&r1=26019&r2=26020&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Wed Sep 24
17:50:52 2014
@@ -37,7 +37,7 @@
# relax module imports.
from data_store import Relax_data_store; ds = Relax_data_store()
-from lib.arg_check import is_float, is_int, is_str
+from lib.arg_check import is_bool, is_float, is_int, is_str
from lib.errors import RelaxError
from lib.frame_order.conversions import convert_axis_alpha_to_spherical
from lib.frame_order.variables import MODEL_DOUBLE_ROTOR, MODEL_FREE_ROTOR,
MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR, MODEL_ISO_CONE_TORSIONLESS,
MODEL_LIST_FREE_ROTORS, MODEL_LIST_ISO_CONE, MODEL_LIST_NONREDUNDANT,
MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID,
MODEL_ROTOR
@@ -957,6 +957,7 @@
self._grid_zoom = []
self._grid_sobol_max_points = []
self._grid_sobol_oversample = []
+ self._grid_quad_int = []
# Initialise some private structures for the minimisation.
self._min_count = 0
@@ -965,6 +966,7 @@
self._min_max_iter = []
self._min_sobol_max_points = []
self._min_sobol_oversample = []
+ self._min_quad_int = []
def _check_index(self, i, iter_type=None):
@@ -987,7 +989,7 @@
raise RelaxError("The iteration index %i is too high, only %i
minimisations are set up." % (i, self._min_count))
- def add_grid(self, inc=None, zoom=None, sobol_max_points=None,
sobol_oversample=None):
+ def add_grid(self, inc=None, zoom=None, sobol_max_points=None,
sobol_oversample=None, quad_int=False):
"""Add a grid search step.
@keyword inc: The grid search size (the number of
increments per dimension).
@@ -998,6 +1000,8 @@
@type sobol_max_points: None or int
@keyword sobol_oversample: The Sobol' oversampling factor. See the
frame_order.sobol_setup user function for details.
@type sobol_oversample: None or int
+ @keyword quad_int: The SciPy quadratic integration flag. See
the frame_order.quad_int user function for details.
+ @type quad_int: bool
"""
# Value checking, as this will be set up by a user.
@@ -1005,18 +1009,20 @@
is_int(zoom, name='zoom', can_be_none=True)
is_int(sobol_max_points, name='sobol_max_points', can_be_none=True)
is_int(sobol_oversample, name='sobol_oversample', can_be_none=True)
+ is_bool(quad_int, name='quad_int')
# Store the values.
self._grid_incs.append(inc)
self._grid_zoom.append(zoom)
self._grid_sobol_max_points.append(sobol_max_points)
self._grid_sobol_oversample.append(sobol_oversample)
+ self._grid_quad_int.append(quad_int)
# Increment the count.
self._grid_count += 1
- def add_min(self, min_algor='simplex', func_tol=1e-25, max_iter=1000000,
sobol_max_points=None, sobol_oversample=None):
+ def add_min(self, min_algor='simplex', func_tol=1e-25, max_iter=1000000,
sobol_max_points=None, sobol_oversample=None, quad_int=False):
"""Add an optimisation step.
@keyword min_algor: The optimisation technique.
@@ -1029,6 +1035,8 @@
@type sobol_max_points: None or int
@keyword sobol_oversample: The Sobol' oversampling factor. See the
frame_order.sobol_setup user function for details.
@type sobol_oversample: None or int
+ @keyword quad_int: The SciPy quadratic integration flag. See
the frame_order.quad_int user function for details.
+ @type quad_int: bool
"""
# Value checking, as this will be set up by a user.
@@ -1037,6 +1045,7 @@
is_int(max_iter, name='max_iter', can_be_none=True)
is_int(sobol_max_points, name='sobol_max_points', can_be_none=True)
is_int(sobol_oversample, name='sobol_oversample', can_be_none=True)
+ is_bool(quad_int, name='quad_int')
# Store the values.
self._min_algor.append(min_algor)
@@ -1044,6 +1053,7 @@
self._min_max_iter.append(max_iter)
self._min_sobol_max_points.append(sobol_max_points)
self._min_sobol_oversample.append(sobol_oversample)
+ self._min_quad_int.append(quad_int)
# Increment the count.
self._min_count += 1
@@ -1065,6 +1075,22 @@
return self._grid_incs[i]
+ def get_grid_quad_int(self, i):
+ """Return the SciPy quadratic integration flag for the given iteration.
+
+ @param i: The grid search iteration from the loop_grid() method.
+ @type i: int
+ @return: The SciPy quadratic integration flag for the iteration.
+ @rtype: bool
+ """
+
+ # Check the index.
+ self._check_index(i, iter_type='grid')
+
+ # Return the value.
+ return self._grid_quad_int[i]
+
+
def get_grid_sobol_info(self, i):
"""Return the number of numerical integration points and oversampling
factor for the given iteration.
@@ -1145,6 +1171,22 @@
return self._min_max_iter[i]
+ def get_min_quad_int(self, i):
+ """Return the SciPy quadratic integration flag for the given iteration.
+
+ @param i: The minimisation iteration from the loop_min() method.
+ @type i: int
+ @return: The SciPy quadratic integration flag for the iterationor.
+ @rtype: bool
+ """
+
+ # Check the index.
+ self._check_index(i, iter_type='min')
+
+ # Return the value.
+ return self._min_quad_int[i]
+
+
def get_min_sobol_info(self, i):
"""Return the number of numerical integration points and oversampling
factor for the given iteration.
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
