Author: bugman
Date: Thu Nov 22 11:37:47 2007
New Revision: 3813
URL: http://svn.gna.org/viewcvs/relax?rev=3813&view=rev
Log:
Updated the sequence.write() user function for the new relax design.
Modified:
1.3/prompt/sequence.py
Modified: 1.3/prompt/sequence.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/prompt/sequence.py?rev=3813&r1=3812&r2=3813&view=diff
==============================================================================
--- 1.3/prompt/sequence.py (original)
+++ 1.3/prompt/sequence.py Thu Nov 22 11:37:47 2007
@@ -180,17 +180,27 @@
sequence.read(file=file, dir=dir, mol_name_col=mol_name_col,
res_num_col=res_num_col, res_name_col=res_name_col, spin_num_col=spin_num_col,
spin_name_col=spin_name_col, sep=sep)
- def write(self, run=None, file=None, dir=None, force=0):
- """Function for writing the sequence to a file.
+ def write(self, file=None, dir=None, mol_name_col=None, res_num_col=0,
res_name_col=1, spin_num_col=None, spin_name_col=None, sep=None, force=0):
+ """Function for writing sequences of molecules, residues, and/or spins
to a file.
Keyword Arguments
~~~~~~~~~~~~~~~~~
- run: The name of the run.
-
file: The name of the file.
dir: The directory name.
+
+ mol_name_col: The molecule name column (this defaults to no column).
+
+ res_num_col: The residue number column (the default is 0, i.e. the
first column).
+
+ res_name_col: The residue name column (the default is 1, i.e. the
second column).
+
+ spin_num_col: The spin number column (this defaults to no column).
+
+ spin_name_col: The spin name column (this defaults to no column).
+
+ sep: The column separator (the default is white space).
force: A flag which, if set to 1, will cause the file to be
overwritten.
@@ -204,15 +214,16 @@
# Function intro text.
if self.__relax__.interpreter.intro:
text = sys.ps3 + "sequence.write("
- text = text + "run=" + `run`
- text = text + ", file=" + `file`
+ text = text + "file=" + `file`
text = text + ", dir=" + `dir`
+ text = text + ", mol_name_col=" + `mol_name_col`
+ text = text + ", res_num_col=" + `res_num_col`
+ text = text + ", res_name_col=" + `res_name_col`
+ text = text + ", spin_num_col=" + `spin_num_col`
+ text = text + ", spin_name_col=" + `spin_name_col`
+ text = text + ", sep=" + `sep`
text = text + ", force=" + `force` + ")"
print text
-
- # The run argument.
- if type(run) != str:
- raise RelaxStrError, ('run', run)
# File.
if type(file) != str:
@@ -222,9 +233,33 @@
if dir != None and type(dir) != str:
raise RelaxNoneStrError, ('directory name', dir)
+ # Molecule name column.
+ if mol_name_col != None and type(mol_name_col) != int:
+ raise RelaxNoneIntError, ('molecule name column', mol_name_col)
+
+ # Residue number column.
+ if res_name_col != None and type(res_num_col) != int:
+ raise RelaxNoneIntError, ('residue number column', res_num_col)
+
+ # Residue name column.
+ if res_name_col != None and type(res_name_col) != int:
+ raise RelaxNoneIntError, ('residue name column', res_name_col)
+
+ # Spin number column.
+ if spin_num_col != None and type(spin_num_col) != int:
+ raise RelaxNoneIntError, ('spin number column', spin_num_col)
+
+ # Spin name column.
+ if spin_name_col != None and type(spin_name_col) != int:
+ raise RelaxNoneIntError, ('spin name column', spin_name_col)
+
+ # Column separator.
+ if sep != None and type(sep) != str:
+ raise RelaxNoneStrError, ('column separator', sep)
+
# The force flag.
if type(force) != int or (force != 0 and force != 1):
raise RelaxBinError, ('force flag', force)
# Execute the functional code.
- self.__relax__.generic.sequence.write(run=run, file=file, dir=dir,
force=force)
+ sequence.write(file=file, dir=dir, mol_name_col=mol_name_col,
res_num_col=res_num_col, res_name_col=res_name_col, spin_num_col=spin_num_col,
spin_name_col=spin_name_col, sep=sep, force=force)
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