Author: bugman
Date: Tue Mar 1 15:36:46 2011
New Revision: 12647
URL: http://svn.gna.org/viewcvs/relax?rev=12647&view=rev
Log:
Redesigned the relax_data.read() user function front end for handling data ID
strings.
Modified:
branches/relax_data/prompt/relax_data.py
Modified: branches/relax_data/prompt/relax_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/prompt/relax_data.py?rev=12647&r1=12646&r2=12647&view=diff
==============================================================================
--- branches/relax_data/prompt/relax_data.py (original)
+++ branches/relax_data/prompt/relax_data.py Tue Mar 1 15:36:46 2011
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2003-2005,2007-2010 Edward d'Auvergne
#
+# Copyright (C) 2003-2005,2007-2011 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -234,15 +234,15 @@
relax_data.peak_intensity_type(ri_label=ri_label,
frq_label=frq_label, type=type)
- def read(self, ri_label=None, frq_label=None, frq=None, file=None,
dir=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, data_col=None,
error_col=None, sep=None, spin_id=None):
- """Function for reading R1, R2, or NOE relaxation data from a file.
-
- Keyword Arguments
- ~~~~~~~~~~~~~~~~~
-
- ri_label: The relaxation data type, ie 'R1', 'R2', or 'NOE'.
-
- frq_label: The field strength label.
+ def read(self, ri_id=None, ri_type=None, frq=None, file=None, dir=None,
spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None,
spin_num_col=None, spin_name_col=None, data_col=None, error_col=None,
sep=None, spin_id=None):
+ """Read R1, R2, or NOE relaxation data from a file.
+
+ Keyword Arguments
+ ~~~~~~~~~~~~~~~~~
+
+ ri_id: The relaxation data ID string.
+
+ ri_type: The relaxation data type, ie 'R1', 'R2', or 'NOE'.
frq: The spectrometer frequency in Hz.
@@ -294,9 +294,9 @@
a file called 'noe.600.out' where the residue numbers, residue
names, data, errors are in
the first, second, third, and forth columns respectively.
- relax> relax_data.read('NOE', '600', 599.7 * 1e6, 'noe.600.out',
res_num_col=1,
+ relax> relax_data.read('NOE_600', 'NOE', 599.7 * 1e6, 'noe.600.out',
res_num_col=1,
res_name_col=2, data_col=3, error_col=4)
- relax> relax_data.read(ri_label='NOE', frq_label='600', frq=600.0 *
1e6, file='noe.600.out',
+ relax> relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600.0 *
1e6, file='noe.600.out',
res_num_col=1, res_name_col=2, data_col=3,
error_col=4)
@@ -304,23 +304,23 @@
numbers, residue names, data, errors are in the second, third,
fifth, and sixth columns
respectively. The columns are separated by commas.
- relax> relax_data.read('R2', '800 MHz', 8.0 * 1e8, 'r2.out',
res_num_col=2,
- res_name_col=3, data_col=5, error_col=6,
sep=',')
- relax> relax_data.read(ri_label='R2', frq_label='800 MHz',
frq=8.0*1e8, file='r2.out',
+ relax> relax_data.read('R2_800', 'R2', 8.0 * 1e8, 'r2.out',
res_num_col=2, res_name_col=3,
+ data_col=5, error_col=6, sep=',')
+ relax> relax_data.read(ri_id='R2_800', ri_type='R2', frq=8.0*1e8,
file='r2.out',
res_num_col=2, res_name_col=3, data_col=5,
error_col=6, sep=',')
The following commands will read the R1 data out of the file
'r1.out' where the columns are
separated by the symbol '%'
- relax> relax_data.read('R1', '300', 300.1 * 1e6, 'r1.out', sep='%')
+ relax> relax_data.read('R1_300', 'R1', 300.1 * 1e6, 'r1.out',
sep='%')
"""
# Function intro text.
if self._exec_info.intro:
text = self._exec_info.ps3 + "relax_data.read("
- text = text + "ri_label=" + repr(ri_label)
- text = text + ", frq_label=" + repr(frq_label)
+ text = text + "ri_id=" + repr(ri_id)
+ text = text + ", ri_type=" + repr(ri_type)
text = text + ", frq=" + repr(frq)
text = text + ", file=" + repr(file)
text = text + ", dir=" + repr(dir)
@@ -337,8 +337,8 @@
print(text)
# The argument checks.
- arg_check.is_str(ri_label, 'relaxation label')
- arg_check.is_str(frq_label, 'frequency label')
+ arg_check.is_str(ri_id, 'relaxation ID string')
+ arg_check.is_str(ri_type, 'relaxation type')
arg_check.is_num(frq, 'frequency')
arg_check.is_str(file, 'file name')
arg_check.is_str(dir, 'directory name', can_be_none=True)
@@ -354,7 +354,7 @@
arg_check.is_str(spin_id, 'spin ID string', can_be_none=True)
# Execute the functional code.
- relax_data.read(ri_label=ri_label, frq_label=frq_label, frq=frq,
file=file, dir=dir, spin_id_col=spin_id_col, 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, data_col=data_col,
error_col=error_col, sep=sep, spin_id=spin_id)
+ relax_data.read(ri_id=ri_id, ri_type=ri_type, frq=frq, file=file,
dir=dir, spin_id_col=spin_id_col, 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, data_col=data_col,
error_col=error_col, sep=sep, spin_id=spin_id)
def temp_calibration(self, ri_label=None, frq_label=None, method=None):
r12647 - /branches/relax_data/prompt/relax_data.py