r25776 - /trunk/user_functions/relax_fit.py -- September 12, 2014 - 11:25

Author: tlinnet
Date: Fri Sep 12 11:25:56 2014
New Revision: 25776

URL: http://svn.gna.org/viewcvs/relax?rev=25776&view=rev
Log:
Implemented userfunction 'relax_fit.rx_err_estimate' in relax_fit to estimate 
rx and i0 errors from the Jacobian Co-variance matrix.

Modified:
    trunk/user_functions/relax_fit.py

Modified: trunk/user_functions/relax_fit.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/user_functions/relax_fit.py?rev=25776&r1=25775&r2=25776&view=diff
==============================================================================
--- trunk/user_functions/relax_fit.py   (original)
+++ trunk/user_functions/relax_fit.py   Fri Sep 12 11:25:56 2014
@@ -22,9 +22,14 @@
 # Module docstring.
 """The relax_fit user function definitions."""
 
+# Python module imports.
+from os import sep
+
 # relax module imports.
+from graphics import ANALYSIS_IMAGE_PATH
 from pipe_control import spectrum
 from specific_analyses.relax_fit.uf import relax_time, select_model
+from specific_analyses.relax_fit.estimate_rx_err import estimate_rx_err
 from user_functions.data import Uf_info; uf_info = Uf_info()
 from user_functions.objects import Desc_container
 
@@ -65,6 +70,50 @@
 uf.wizard_size = (700, 500)
 
 
+# The relax_fit.rx_err_estimate user function.
+uf = uf_info.add_uf('relax_fit.rx_err_estimate')
+uf.title = "Estimate Rx errors by the Jacobian matrix."
+uf.title_short = "Estimate Rx errors."
+uf.add_keyarg(
+    name = "spin_id",
+    py_type = "str",
+    arg_type = "spin ID",
+    desc_short = "spin ID to restrict value setting to",
+    desc = "The spin ID string to restrict value setting to.",
+    can_be_none = True
+)
+uf.add_keyarg(
+    name = "epsrel",
+    py_type = "float",
+    default = 0.0,
+    desc_short = "parameter to remove linear-dependent columns.",
+    desc = "The parameter to remove linear-dependent columns when J is rank 
deficient.",
+    can_be_none = False
+)
+uf.add_keyarg(
+    name = "verbosity",
+    default = 1,
+    py_type = "int",
+    desc_short = "amount of information to print.",
+    desc = "The higher the value, the greater the verbosity.",
+    can_be_none = False
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This is a new experimental feature from version 
3.3.")
+uf.desc[-1].add_paragraph("This will estimate Rx errors by using the 
exponential decay Jacobian matrix 'J' to compute the covariance matrix of the 
best-fit parameters.")
+uf.desc[-1].add_paragraph("This can be used to for comparison to Monte-Carlo 
simulations.")
+uf.desc[-1].add_paragraph("This method is inspired from the GNU Scientific 
Library (GSL).")
+uf.desc[-1].add_paragraph("The covariance matrix is given by: covar = Qxx = 
(J^T.W.J)^-1, where the weight matrix W is constructed by the multiplication 
of an Identity matrix I and a weight array w.  The weight array is 
1/errors^2, which then gives W = I.w = I x 1/errors^2.")
+uf.desc[-1].add_paragraph("Qxx is computed by QR decomposition, J^T.W.J=QR, 
Qxx=R^-1. Q^T.  The columns of R which satisfy: |R_{kk}| <= epsrel |R_{11}| 
are considered linearly-dependent and are excluded from the covariance matrix 
(the corresponding rows and columns of the covariance matrix are set to 
zero).")
+uf.desc[-1].add_paragraph("The parameter 'epsrel' is used to remove 
linear-dependent columns when J is rank deficient.")
+uf.backend = estimate_rx_err
+uf.menu_text = "&rx_err_estimate"
+uf.gui_icon = "relax.relax_fit"
+uf.wizard_size = (800, 800)
+uf.wizard_image = ANALYSIS_IMAGE_PATH + sep + 'blank_150x150.png'
+
+
 # The relax_fit.select_model user function.
 uf = uf_info.add_uf('relax_fit.select_model')
 uf.title = "Select the relaxation curve type."