r20515 - /trunk/pipe_control/spectrum.py -- August 02, 2013 - 20:59

Author: bugman
Date: Fri Aug  2 20:59:02 2013
New Revision: 20515

URL: http://svn.gna.org/viewcvs/relax?rev=20515&view=rev
Log:
Moved the adding function of adding the spectrum id (and ncproc) to the relax 
data store.

Progress sr #3043: (https://gna.org/support/index.php?3043) - support for 
NMRPipe seriesTab format *.ser.

Shifting it to later will prevent the cdp.spectrum_ids list to be populated 
after the user calls the user function incorrectly.
Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ 
gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@xxxxxxxxxxxxx>

Modified:
    trunk/pipe_control/spectrum.py

Modified: trunk/pipe_control/spectrum.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/spectrum.py?rev=20515&r1=20514&r2=20515&view=diff
==============================================================================
--- trunk/pipe_control/spectrum.py (original)
+++ trunk/pipe_control/spectrum.py Fri Aug  2 20:59:02 2013
@@ -712,6 +712,62 @@
             # Replace the data.
             intensity_data[i][2] = spin_id
 
+    # Loop over the peak intensity data.
+    data = []
+    data_flag = False
+
+    for i in range(len(intensity_data)):
+        # Extract the data.
+        H_name, X_name, spin_id, intensity, line = intensity_data[i]
+
+        # Convert the intensity data and spectrum IDs to lists if needed.
+        if not isinstance(intensity, list):
+            intensity = [intensity]
+        if not isinstance(spectrum_id, list):
+            spectrum_id = [spectrum_id]
+
+        # Checks for matching length of spectrum IDs and intensities columns.
+        if len(spectrum_id) != len(intensity):
+            raise RelaxError("The spectrum ID list %s has a different number 
of elements to the intensity column list %s." % (spectrum_id, nr_int_col))
+
+        # Loop over the data.
+        for i in range(len(intensity)):
+            # Sanity check.
+            if intensity[i] == 0.0:
+                warn(RelaxWarning("A peak intensity of zero has been 
encountered for the spin '%s' - this could be fatal later on." % spin_id))
+
+            # Skip data.
+            if (X_name and X_name != heteronuc) or (H_name and H_name != 
proton):
+                warn(RelaxWarning("Proton and heteronucleus names do not 
match, skipping the data %s." % line))
+                continue
+
+            # Get the spin container.
+            spin = return_spin(spin_id)
+            if not spin:
+                warn(RelaxNoSpinWarning(spin_id))
+                continue
+
+            # Skip deselected spins.
+            if not spin.select:
+                continue
+
+            # Initialise.
+            if not hasattr(spin, 'intensities'):
+                spin.intensities = {}
+
+            # Intensity scaling.
+            if ncproc != None:
+                intensity[i] = intensity[i] / float(2**ncproc)
+
+            # Add the data.
+            spin.intensities[spectrum_id[i]] = intensity[i]
+
+            # Switch the flag.
+            data_flag = True
+
+            # Append the data for printing out.
+            data.append([spin_id, repr(intensity[i])])
+
     # Add the spectrum id (and ncproc) to the relax data store.
     spectrum_ids = spectrum_id
     if isinstance(spectrum_id, str):
@@ -726,62 +782,6 @@
             if ncproc != None:
                 cdp.ncproc[spectrum_ids[i]] = ncproc
 
-    # Loop over the peak intensity data.
-    data = []
-    data_flag = False
-
-    for i in range(len(intensity_data)):
-        # Extract the data.
-        H_name, X_name, spin_id, intensity, line = intensity_data[i]
-
-        # Convert the intensity data and spectrum IDs to lists if needed.
-        if not isinstance(intensity, list):
-            intensity = [intensity]
-        if not isinstance(spectrum_id, list):
-            spectrum_id = [spectrum_id]
-
-        # Checks for matching length of spectrum IDs and intensities columns.
-        if len(spectrum_id) != len(intensity):
-            raise RelaxError("The spectrum ID list %s has a different number 
of elements to the intensity column list %s." % (spectrum_id, nr_int_col))
-
-        # Loop over the data.
-        for i in range(len(intensity)):
-            # Sanity check.
-            if intensity[i] == 0.0:
-                warn(RelaxWarning("A peak intensity of zero has been 
encountered for the spin '%s' - this could be fatal later on." % spin_id))
-
-            # Skip data.
-            if (X_name and X_name != heteronuc) or (H_name and H_name != 
proton):
-                warn(RelaxWarning("Proton and heteronucleus names do not 
match, skipping the data %s." % line))
-                continue
-
-            # Get the spin container.
-            spin = return_spin(spin_id)
-            if not spin:
-                warn(RelaxNoSpinWarning(spin_id))
-                continue
-
-            # Skip deselected spins.
-            if not spin.select:
-                continue
-
-            # Initialise.
-            if not hasattr(spin, 'intensities'):
-                spin.intensities = {}
-
-            # Intensity scaling.
-            if ncproc != None:
-                intensity[i] = intensity[i] / float(2**ncproc)
-
-            # Add the data.
-            spin.intensities[spectrum_id[i]] = intensity[i]
-
-            # Switch the flag.
-            data_flag = True
-
-            # Append the data for printing out.
-            data.append([spin_id, repr(intensity[i])])
-
     # No data.
     if not data_flag:
         # Delete all the data.