Author: bugman
Date: Wed Jan 27 11:22:04 2010
New Revision: 10430
URL: http://svn.gna.org/viewcvs/relax?rev=10430&view=rev
Log:
This patch fixed assignment of columns of parameter file.
This changed_parameterfile_settings_patch file was attached to
https://gna.org/task/?6847 by Michael
Bieri (https://gna.org/users/michaelbieri), in the zip file
calc_modelfree.py_patch.tar.gz
(https://gna.org/support/download.php?file_id=7750).
Note, this is only for testing the OMP data
(https://gna.org/task/?6847#comment1). In future, this
can be set in a Settings Window (not included yet).
The patch was not fully applied, the RELAX_DATA variable was the only part
changed. The SEQ_DATA
change was whitespace at the end, which should not be there anyway. The
other changes are not of
use as the code was eliminated and replaced with a call to dAuvergne_protocol.
Modified:
branches/bieri_gui/gui_bieri/execution/calc_modelfree.py
Modified: branches/bieri_gui/gui_bieri/execution/calc_modelfree.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/execution/calc_modelfree.py?rev=10430&r1=10429&r2=10430&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/execution/calc_modelfree.py (original)
+++ branches/bieri_gui/gui_bieri/execution/calc_modelfree.py Wed Jan 27
11:22:04 2010
@@ -52,7 +52,7 @@
@return: The floating point number.
@rtype: float
"""
-
+
# Break the number up.
entries = string.split('*')
@@ -74,7 +74,7 @@
def start_model_free(self, model, automatic, global_setting, file_setting,
sequencefile, logpanel):
# Number of Monte Carlo simulations
global montecarlo
- montecarlo = int(global_setting[6])
+ montecarlo = int(global_setting[6])
# value for progress bar during monte carlo simulation
global progress
@@ -90,7 +90,7 @@
# Set relax and file settings from dialog
bondlength = converttofloat(global_setting[0])
- csa = converttofloat(global_setting[1])
+ csa = converttofloat(global_setting[1])
hetero = global_setting[2]
prot = global_setting[3]
gridinc = global_setting[4]
@@ -224,22 +224,22 @@
# (data type, frequency label, frequency, file name, dir,
mol_name_col, res_num_col, res_name_col, spin_num_col, spin_name_col,
data_col, error_col, sep)
if num_field == 2:
- RELAX_DATA = [['R1', str(nmr_freq1), nmr_freq1 * 1e6, r1_1, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['R2', str(nmr_freq1), nmr_freq1 * 1e6, r2_1, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['NOE', str(nmr_freq1), nmr_freq1 * 1e6, noe_1, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['R1', str(nmr_freq2), nmr_freq2 * 1e6, r1_2, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['NOE', str(nmr_freq2), nmr_freq2 * 1e6, noe_2, None,
None, 1, 2, 3, 4, 5, 6, None]]
+ RELAX_DATA = [['R1', str(nmr_freq1), nmr_freq1 * 1e6, r1_1, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['R2', str(nmr_freq1), nmr_freq1 * 1e6, r2_1, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['NOE', str(nmr_freq1), nmr_freq1 * 1e6, noe_1,
None, None, 2, 3, 4, 5, 6, 7, None],
+ ['R1', str(nmr_freq2), nmr_freq2 * 1e6, r1_2, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['NOE', str(nmr_freq2), nmr_freq2 * 1e6, noe_2,
None, None, 2, 3, 4, 5, 6, 7, None] ]
if num_field == 3:
- RELAX_DATA = [['R1', str(nmr_freq1), nmr_freq1 * 1e6, r1_1, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['R2', str(nmr_freq1), nmr_freq1 * 1e6, r2_1, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['NOE', str(nmr_freq1), nmr_freq1 * 1e6, noe_1, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['R1', str(nmr_freq2), nmr_freq2 * 1e6, r1_2, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['R2', str(nmr_freq2), nmr_freq2 * 1e6, r2_2, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['NOE', str(nmr_freq2), nmr_freq2 * 1e6, noe_2, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['R1', str(nmr_freq3), nmr_freq3 * 1e6, r1_3, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['R2', str(nmr_freq3), nmr_freq3 * 1e6, r2_3, None,
None, 1, 2, 3, 4, 5, 6, None],
- ['NOE', str(nmr_freq3), nmr_freq3 * 1e6, noe_3, None,
None, 1, 2, 3, 4, 5, 6, None]]
+ RELAX_DATA = [['R1', str(nmr_freq1), nmr_freq1 * 1e6, r1_1, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['R2', str(nmr_freq1), nmr_freq1 * 1e6, r2_1, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['NOE', str(nmr_freq1), nmr_freq1 * 1e6, noe_1,
None, None, 2, 3, 4, 5, 6, 7, None],
+ ['R1', str(nmr_freq2), nmr_freq2 * 1e6, r1_2, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['R2', str(nmr_freq2), nmr_freq2 * 1e6, r2_2, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['NOE', str(nmr_freq2), nmr_freq2 * 1e6, noe_2,
None, None, 2, 3, 4, 5, 7, 6, None],
+ ['R1', str(nmr_freq3), nmr_freq3 * 1e6, r1_3, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['R2', str(nmr_freq3), nmr_freq3 * 1e6, r2_3, None,
None, 2, 3, 4, 5, 6, 7, None],
+ ['NOE', str(nmr_freq3), nmr_freq3 * 1e6, noe_3,
None, None, 2, 3, 4, 5, 6, 7, None]]
HETNUC = hetero
@@ -320,7 +320,7 @@
def __init__(self,aWxTextCtrl):
self.out=aWxTextCtrl
-
+
def write(self,string):
global progress
@@ -331,9 +331,9 @@
a = str(string)
check = []
check = a.split()
-
+
# update progress bar
- if 'Simulation' in string:
+ if 'Simulation' in string:
add = round(progress)
add_int = int(add)
wx.CallAfter(self.out.progress_bar.SetValue, add_int)
r10430 - /branches/bieri_gui/gui_bieri/execution/calc_modelfree.py