Author: tlinnet
Date: Thu Dec 5 22:48:16 2013
New Revision: 21800
URL: http://svn.gna.org/viewcvs/relax?rev=21800&view=rev
Log:
Extended reading of sparky files, to include residue names.
Work in progress for Support Request #3044,
(https://gna.org/support/index.php?3044) - Load spins from SPARKY list.
Modified:
trunk/lib/spectrum/sparky.py
Modified: trunk/lib/spectrum/sparky.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/spectrum/sparky.py?rev=21800&r1=21799&r2=21800&view=diff
==============================================================================
--- trunk/lib/spectrum/sparky.py (original)
+++ trunk/lib/spectrum/sparky.py Thu Dec 5 22:48:16 2013
@@ -130,6 +130,12 @@
except:
raise RelaxError("Improperly formatted Sparky file, cannot
process the assignment '%s'." % line[0])
+ # The residue name.
+ try:
+ res_name = row1[-4]
+ except:
+ raise RelaxError("Improperly formatted Sparky file, cannot
process the assignment '%s' for residue name." % line[0])
+
# Chemical shifts.
w1 = None
w2 = None
@@ -165,13 +171,13 @@
# Add the assignment to the peak list object.
if dim == 1:
- peak_list.add(res_nums=[res_num], spin_names=[name1],
shifts=[w1], intensity=intensity)
+ peak_list.add(res_nums=[res_num], res_names=[res_name],
spin_names=[name1], shifts=[w1], intensity=intensity)
elif dim == 2:
- peak_list.add(res_nums=[res_num, res_num], spin_names=[name1,
name2], shifts=[w1, w2], intensity=intensity)
+ peak_list.add(res_nums=[res_num, res_num],
res_names=[res_name, res_name], spin_names=[name1, name2], shifts=[w1, w2],
intensity=intensity)
elif dim == 3:
- peak_list.add(res_nums=[res_num, res_num, res_num],
spin_names=[name1, name2, name3], shifts=[w1, w2, w3], intensity=intensity)
+ peak_list.add(res_nums=[res_num, res_num, res_num],
res_names=[res_name, res_name, res_name], spin_names=[name1, name2, name3],
shifts=[w1, w2, w3], intensity=intensity)
elif dim == 4:
- peak_list.add(res_nums=[res_num, res_num, res_num, res_num],
spin_names=[name1, name2, name3, name4], shifts=[w1, w2, w3, w4],
intensity=intensity)
+ peak_list.add(res_nums=[res_num, res_num, res_num, res_num],
res_names=[res_name, res_name, res_name, res_name], spin_names=[name1,
name2, name3, name4], shifts=[w1, w2, w3, w4], intensity=intensity)
def write_list(file_prefix=None, dir=None, res_names=None, res_nums=None,
atom1_names=None, atom2_names=None, w1=None, w2=None, data_height=None,
force=True):
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