Author: semor
Date: Thu Dec 4 02:30:38 2008
New Revision: 8120
URL: http://svn.gna.org/viewcvs/relax?rev=8120&view=rev
Log:
Still more for the generic peak intensity support.
Added a column for the proton within the generic peak intensity file and
modified the handling code
accordingly.
Modified:
1.3/generic_fns/spectrum.py
1.3/test_suite/shared_data/peak_lists/generic_intensity.txt
Modified: 1.3/generic_fns/spectrum.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/spectrum.py?rev=8120&r1=8119&r2=8120&view=diff
==============================================================================
--- 1.3/generic_fns/spectrum.py (original)
+++ 1.3/generic_fns/spectrum.py Thu Dec 4 02:30:38 2008
@@ -425,13 +425,13 @@
"""
# Determine the number of delays (and associated intensities).
- i = 5
+ i = 6
while 1:
i = i + 1
try:
current_field = line[i-1]
except:
- num_delays = int(i - 6)
+ num_delays = int(i - 7)
if num_delays == 0:
raise RelaxError, "Generic file with no associated delays
(and intensities)."
break
@@ -446,8 +446,8 @@
# Nuclei names.
x_name = ''
x_name = line[4]
- #h_name = ''
- #h_name = line[5]
+ h_name = ''
+ h_name = line[5]
## The peak intensity column.
Modified: 1.3/test_suite/shared_data/peak_lists/generic_intensity.txt
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/peak_lists/generic_intensity.txt?rev=8120&r1=8119&r2=8120&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/peak_lists/generic_intensity.txt (original)
+++ 1.3/test_suite/shared_data/peak_lists/generic_intensity.txt Thu Dec 4
02:30:38 2008
@@ -1,7 +1,7 @@
-mol_name res_num res_name spin_num spin_name intensity_1
intensity_2 intensity_3 intensity_4 intensity_5 intensity_6
intensity_7 intensity_8 intensity_9 intensity_10
+mol_name res_num res_name spin_num spin_name proton
intensity_1 intensity_2 intensity_3 intensity_4 intensity_5
intensity_6 intensity_7 intensity_8 intensity_9 intensity_10
-None 20 GLY None N 1.0000
0.9714 0.9602 0.9626 0.8839 0.8327
0.7088 0.5098 0.2410 0.1116
-None 23 ALA None N 1.0000
0.9789 0.9751 0.9762 0.9074 0.8532
0.7089 0.5170 0.2444 0.1537
-None 34 CYS None N 1.0000
0.9659 0.9580 0.9559 0.9325 0.8460
0.7187 0.5303 0.2954 0.1683
-None 35 MET None N 1.0000
0.9657 0.9389 0.9366 0.9331 0.8683
0.7169 0.5357 0.2769 0.1625
-None 36 LYS None N 1.0000
1.0060 0.9556 0.9456 0.9077 0.8411
0.6788 0.4558 0.2448 0.1569
+None 20 GLY None N H 1.0000
0.9714 0.9602 0.9626 0.8839 0.8327
0.7088 0.5098 0.2410 0.1116
+None 23 ALA None N H 1.0000
0.9789 0.9751 0.9762 0.9074 0.8532
0.7089 0.5170 0.2444 0.1537
+None 34 CYS None N H 1.0000
0.9659 0.9580 0.9559 0.9325 0.8460
0.7187 0.5303 0.2954 0.1683
+None 35 MET None N H 1.0000
0.9657 0.9389 0.9366 0.9331 0.8683
0.7169 0.5357 0.2769 0.1625
+None 36 LYS None N H 1.0000
1.0060 0.9556 0.9456 0.9077 0.8411
0.6788 0.4558 0.2448 0.1569
r8120 - in /1.3: generic_fns/spectrum.py test_suite/shared_data/peak_lists/generic_intensity.txt