r19229 - in /branches/relax_disp: specific_analyses/relax_disp.py user_functions/relax_disp.py -- March 27, 2013 - 15:13

Author: bugman
Date: Wed Mar 27 15:13:42 2013
New Revision: 19229

URL: http://svn.gna.org/viewcvs/relax?rev=19229&view=rev
Log:
Ported r8656 from the old relax_disp branch into the new branch.

The command used was:
svn merge -r8655:8656 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/relax_disp/specific_fns/@r18123
 specific_analyses

The changes to the prompt package were manually ported to the user_functions 
package.

.....
  r8656 | semor | 2009-01-26 22:38:05 +0100 (Mon, 26 Jan 2009) | 7 lines
  Changed paths:
     M /branches/relax_disp/prompt/relax_disp.py
     M /branches/relax_disp/specific_fns/relax_disp.py
  
  Continued to implement the user function calc_r2eff().
  
  This follows a discussion at:
  https://mail.gna.org/public/relax-devel/2009-01/msg00067.html
  (Message-id: <496B479D.3070304@xxxxxxxxx>)
.....


Modified:
    branches/relax_disp/specific_analyses/relax_disp.py
    branches/relax_disp/user_functions/relax_disp.py

Modified: branches/relax_disp/specific_analyses/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp.py?rev=19229&r1=19228&r2=19229&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp.py Wed Mar 27 15:13:42 
2013
@@ -245,10 +245,17 @@
         """Calculate the effective transversal relaxation rate from the peak 
intensities. The
         equation depends on the experiment type chosen, either 'cpmg' or 
'r1rho'.
 
-        If 'cpmg' is chosen, the equation used is:
-        r2eff = - ( 1 / delayT ) * log ( int_cpmg / int_ref )
-
-        If 'r1rho' is chosen, nothing happens yet, as the code is not 
implemented.
+        @keyword exp_type:   The experiment type, either 'cpmg' or 'r1rho'.
+        @type exp_type:      str
+        @keyword id:         The experimental identification string 
(allowing for multiple experiments
+                             per data pipe).
+        @type id:            str
+        @keyword delayT:     The CPMG constant time delay (T) in s.
+        @type delayT:        float
+        @keyword int_cpmg:   The intensity of the peak in the CPMG spectrum.
+        @type int_cpmg:      float
+        @keyword int_ref:    The intensity of the peak in the reference 
spectrum.
+        @type int_ref:       float
         """
 
         if exp_type == 'cpmg':

Modified: branches/relax_disp/user_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/user_functions/relax_disp.py?rev=19229&r1=19228&r2=19229&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Wed Mar 27 15:13:42 2013
@@ -36,6 +36,56 @@
 uf_class.title = "Class for relaxation curve fitting."
 uf_class.menu_text = "&relax_disp"
 uf_class.gui_icon = "relax.relax_disp"
+
+
+# The relax_disp.calc_r2eff user function.
+uf = uf_info.add_uf('relax_disp.calc_r2eff')
+uf.title = "Calculate the effective transversal relaxation rate from the 
peak intensities."
+uf.title_short = "R2eff calculation."
+uf.add_keyarg(
+    name = "exp",
+    default = "cpmg",
+    py_type = "str",
+    desc_short = "experiment type",
+    desc = "The relaxation dispersion experiment type, either 'cpmg' or 
'r1rho'."
+)
+uf.add_keyarg(
+    name = "id",
+    py_type = "str",
+    desc_short = "experiment ID",
+    desc = "The experiment identification string."
+)
+uf.add_keyarg(
+    name = "delayT",
+    py_type = "float",
+    desc_short = "CPMG time delay",
+    desc = "The CPMG constant time delay (T) in s."
+)
+uf.add_keyarg(
+    name = "int_cpmg",
+    default = "0.0",
+    py_type = "float",
+    desc_short = "CPMG peak intensity",
+    desc = "Intensity of the peak in the CPMG spectrum.."
+)
+uf.add_keyarg(
+    name = "int_ref",
+    default = "0.0",
+    py_type = "float",
+    desc_short = "reference peak intensity",
+    desc = "Intensity of the peak in the reference spectrum.."
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This allows one to extract 'r2eff' values from 
peak intensities.")
+uf.desc[-1].add_paragraph("If 'cpmg' is chosen, the equation used is:")
+uf.desc[-1].add_verbatim("""
+    r2eff = - ( 1 / delayT ) * log ( int_cpmg / int_ref )
+""")
+uf.desc[-1].add_paragraph("If 'r1rho' is chosen, nothing happens yet, as the 
code is not implemented.")
+uf.backend = relax_disp_obj._calc_r2eff
+uf.menu_text = "&calc_r2eff"
+uf.wizard_size = (800, 500)
 
 
 # The relax_disp.cpmg_delayT user function.