r7951 - /branches/spectral_errors/prompt/noe.py -- October 23, 2008 - 17:15

Author: bugman
Date: Thu Oct 23 17:15:19 2008
New Revision: 7951

URL: http://svn.gna.org/viewcvs/relax?rev=7951&view=rev
Log:
Created a new noe user function class, unrelated to the previously deleted 
one.

This contains the single user function, noe.spectrum_type().


Added:
    branches/spectral_errors/prompt/noe.py
      - copied, changed from r7949, 
branches/spectral_errors/prompt/relax_fit.py

Copied: branches/spectral_errors/prompt/noe.py (from r7949, 
branches/spectral_errors/prompt/relax_fit.py)
URL: 
http://svn.gna.org/viewcvs/relax/branches/spectral_errors/prompt/noe.py?p2=branches/spectral_errors/prompt/noe.py&p1=branches/spectral_errors/prompt/relax_fit.py&r1=7949&r2=7951&rev=7951&view=diff
==============================================================================
--- branches/spectral_errors/prompt/relax_fit.py (original)
+++ branches/spectral_errors/prompt/noe.py Thu Oct 23 17:15:19 2008
@@ -21,7 +21,7 @@
 
###############################################################################
 
 # Module docstring.
-"""Module containing the 'relax_fit' user function class."""
+"""Module containing the 'noe' user function class."""
 __docformat__ = 'plaintext'
 
 # Python module imports.
@@ -30,14 +30,14 @@
 # relax module imports.
 import help
 from relax_errors import RelaxNumError, RelaxStrError
-from specific_fns.setup import relax_fit_obj
+from specific_fns.setup import noe_obj
 
 
-class Relax_fit:
+class Noe:
     def __init__(self, relax):
         # Help.
         self.__relax_help__ = \
-        """Class for relaxation curve fitting."""
+        """Class for calculating NOE data."""
 
         # Add the generic help string.
         self.__relax_help__ = self.__relax_help__ + "\n" + 
help.relax_class_help
@@ -46,13 +46,13 @@
         self.__relax__ = relax
 
 
-    def relax_time(self, time=0.0, spectrum_id=None):
-        """Function for setting the relaxation time period associated with 
each spectrum.
+    def spectrum_type(self, spectrum_type=None, spectrum_id=None):
+        """Function for setting the spectrum type for pre-loaded peak 
intensities.
 
         Keyword Arguments
         ~~~~~~~~~~~~~~~~~
 
-        time:  The time, in seconds, of the relaxation period.
+        spectrum_type:  The type of NOE spectrum, one of 'ref' or 'sat'.
 
         spectrum_id:  The spectrum identification string.
 
@@ -60,62 +60,29 @@
         Description
         ~~~~~~~~~~~
 
+        The spectrum_type argument can have the following values:
+            'ref':  The NOE reference spectrum.
+            'sat':  The NOE spectrum with proton saturation turned on.
+
         Peak intensities should be loaded before calling this user function 
via the
         'spectrum.read_intensities()' user function.  The intensity values 
will then be associated
-        with a spectrum identifier.  To associate each spectrum identifier 
with a time point in the
-        relaxation curve prior to optimisation, this user function should be 
called.
+        with a spectrum identifier which can be used here.
         """
 
         # Function intro text.
         if self.__relax__.interpreter.intro:
-            text = sys.ps3 + "relax_fit.relax_time("
-            text = text + "time=" + `time`
+            text = sys.ps3 + "noe.spectrum_type("
+            text = text + "spectrum_type=" + `spectrum_type`
             text = text + ", spectrum_id=" + `spectrum_id` + ")"
             print text
 
-        # The relaxation time.
-        if type(time) != int and type(time) != float:
-            raise RelaxNumError, ('relaxation time', time)
+        # The spectrum type.
+        if type(spectrum_type) != int and type(spectrum_type) != float:
+            raise RelaxNumError, ('spectrum type', spectrum_type)
 
         # The spectrum identification string.
         if type(spectrum_id) != str:
             raise RelaxStrError, ('spectrum identification string', 
spectrum_id)
 
         # Execute the functional code.
-        relax_fit_obj.relax_time(time=time, spectrum_id=spectrum_id)
-
-
-    def select_model(self, model='exp'):
-        """Function for the selection of the relaxation curve type.
-
-        Keyword Arguments
-        ~~~~~~~~~~~~~~~~~
-
-        model:  The type of relaxation curve to fit.
-
-
-        The preset models
-        ~~~~~~~~~~~~~~~~~
-
-        The supported relaxation experiments include the default two 
parameter exponential fit,
-        selected by setting the 'fit_type' argument to 'exp', and the three 
parameter inversion
-        recovery experiment in which the peak intensity limit is a non-zero 
value, selected by
-        setting the argument to 'inv'.
-
-        The parameters of these two models are
-            'exp': [Rx, I0],
-            'inv': [Rx, I0, Iinf].
-        """
-
-        # Function intro text.
-        if self.__relax__.interpreter.intro:
-            text = sys.ps3 + "relax_fit.select_model("
-            text = text + "model=" + `model` + ")"
-            print text
-
-        # The model argument.
-        if type(model) != str:
-            raise RelaxStrError, ('model', model)
-
-        # Execute the functional code.
-        relax_fit_obj.select_model(model=model)
+        noe_obj.spectrum_type(spectrum_type=spectrum_type, 
spectrum_id=spectrum_id)