Author: bugman
Date: Fri Nov 23 15:41:40 2007
New Revision: 3850
URL: http://svn.gna.org/viewcvs/relax?rev=3850&view=rev
Log:
Fixes for the write() function.
Modified:
1.3/generic_fns/sequence.py
Modified: 1.3/generic_fns/sequence.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/sequence.py?rev=3850&r1=3849&r2=3850&view=diff
==============================================================================
--- 1.3/generic_fns/sequence.py (original)
+++ 1.3/generic_fns/sequence.py Fri Nov 23 15:41:40 2007
@@ -275,22 +275,18 @@
"""Function for writing sequence data."""
# Test if the sequence data is loaded.
- if not count_spins:
- raise RelaxNoSequenceError, run
+ if not count_spins():
+ raise RelaxNoSequenceError
# Open the file for writing.
seq_file = open_write_file(file, dir, force)
- # Loop over the sequence.
- for i in xrange(len(relax_data_store.res[run])):
- # Residue number.
- seq_file.write("%-5i" % relax_data_store.res[run][i].num)
-
- # Residue name.
- seq_file.write("%-6s" % relax_data_store.res[run][i].name)
-
- # New line.
- seq_file.write("\n")
+ # Write a header.
+ seq_file.write("%-8s%-8s%-8s%-8s%-8s%-10s\n" % ("Mol name", "Res num",
"Res name", "Spin num", "Spin name", "Selected"))
+
+ # Loop over the spins.
+ for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
+ seq_file.write("%-8s%-8i%-8s%-8i%-8s%-10i\n" % (mol_name, res_num,
res_name, spin.num, spin.name, spin.select))
# Close the results file.
seq_file.close()
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