Author: bugman
Date: Sun Aug 15 10:54:32 2010
New Revision: 11513
URL: http://svn.gna.org/viewcvs/relax?rev=11513&view=rev
Log:
The sign of the RDC can be inverted to correct for the negative 15N
gyromagnetic ratio.
Modified:
1.3/generic_fns/rdc.py
Modified: 1.3/generic_fns/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/rdc.py?rev=11513&r1=11512&r2=11513&view=diff
==============================================================================
--- 1.3/generic_fns/rdc.py (original)
+++ 1.3/generic_fns/rdc.py Sun Aug 15 10:54:32 2010
@@ -317,38 +317,28 @@
cdp.q_rdc_norm2 = sqrt(cdp.q_rdc_norm2 / len(cdp.q_factors_rdc_norm2))
-def read(align_id=None, file=None, dir=None, file_data=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):
+def read(align_id=None, file=None, dir=None, file_data=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, neg_g_corr=False):
"""Read the RDC data from file.
@keyword align_id: The alignment tensor ID string.
@type align_id: str
@keyword file: The name of the file to open.
@type file: str
- @keyword dir: The directory containing the file (defaults to
the current directory
- if None).
+ @keyword dir: The directory containing the file (defaults to
the current directory if None).
@type dir: str or None
- @keyword file_data: An alternative to opening a file, if the data
already exists in the
- correct format. The format is a list of lists
where the first index
- corresponds to the row and the second the column.
+ @keyword file_data: An alternative to opening a file, if the data
already exists in the correct format. The format is a list of lists where
the first index corresponds to the row and the second the column.
@type file_data: list of lists
- @keyword spin_id_col: The column containing the spin ID strings. If
supplied, the
- mol_name_col, res_name_col, res_num_col,
spin_name_col, and spin_num_col
- arguments must be none.
+ @keyword spin_id_col: The column containing the spin ID strings. If
supplied, the mol_name_col, res_name_col, res_num_col, spin_name_col, and
spin_num_col arguments must be none.
@type spin_id_col: int or None
- @keyword mol_name_col: The column containing the molecule name
information. If supplied,
- spin_id_col must be None.
+ @keyword mol_name_col: The column containing the molecule name
information. If supplied, spin_id_col must be None.
@type mol_name_col: int or None
- @keyword res_name_col: The column containing the residue name
information. If supplied,
- spin_id_col must be None.
+ @keyword res_name_col: The column containing the residue name
information. If supplied, spin_id_col must be None.
@type res_name_col: int or None
- @keyword res_num_col: The column containing the residue number
information. If supplied,
- spin_id_col must be None.
+ @keyword res_num_col: The column containing the residue number
information. If supplied, spin_id_col must be None.
@type res_num_col: int or None
- @keyword spin_name_col: The column containing the spin name information.
If supplied,
- spin_id_col must be None.
+ @keyword spin_name_col: The column containing the spin name information.
If supplied, spin_id_col must be None.
@type spin_name_col: int or None
- @keyword spin_num_col: The column containing the spin number
information. If supplied,
- spin_id_col must be None.
+ @keyword spin_num_col: The column containing the spin number
information. If supplied, spin_id_col must be None.
@type spin_num_col: int or None
@keyword data_col: The column containing the RDC data in Hz.
@type data_col: int or None
@@ -356,9 +346,10 @@
@type error_col: int or None
@keyword sep: The column separator which, if None, defaults to
whitespace.
@type sep: str or None
- @keyword spin_id: The spin ID string used to restrict data loading
to a subset of all
- spins.
+ @keyword spin_id: The spin ID string used to restrict data loading
to a subset of all spins.
@type spin_id: None or str
+ @keyword neg_g_corr: A flag which is used to correct for the negative
gyromagnetic ratio of 15N. If True, a sign inversion will be applied to all
RDC values to be loaded.
+ @type neg_g_corr: bool
"""
# Test if the current data pipe exists.
@@ -407,6 +398,10 @@
if not hasattr(spin, 'rdc'):
spin.rdc = {}
+ # Correction for the negative gyromagnetic ratio of 15N.
+ if neg_g_corr:
+ value = -value
+
# Append the value.
spin.rdc[align_id] = value
r11513 - /1.3/generic_fns/rdc.py