Author: bugman
Date: Sun Jul 22 18:42:25 2007
New Revision: 3351
URL: http://svn.gna.org/viewcvs/relax?rev=3351&view=rev
Log:
Application of Seb's patch 'patch_consistency_tests__l1.2_r3342-1-b'.
The patch is located at
https://mail.gna.org/public/relax-devel/2007-07/msg00059.html.
The patch 'patch_consistency_tests__l1.2_r3342-1-b' adds the variables
'orientation' and 'tc' to the
relax results files (by adding them in the file
'specific_fns/consistency_tests.py').
Modified:
branches/consistency_tests_1.2/specific_fns/consistency_tests.py
Modified: branches/consistency_tests_1.2/specific_fns/consistency_tests.py
URL:
http://svn.gna.org/viewcvs/relax/branches/consistency_tests_1.2/specific_fns/consistency_tests.py?rev=3351&r1=3350&r2=3351&view=diff
==============================================================================
--- branches/consistency_tests_1.2/specific_fns/consistency_tests.py
(original)
+++ branches/consistency_tests_1.2/specific_fns/consistency_tests.py Sun Jul
22 18:42:25 2007
@@ -582,7 +582,7 @@
self.relax.data.res[run][i].relax_sim_data = sim_data
- def write_columnar_line(self, file=None, num=None, name=None,
select=None, data_set=None, nucleus=None, wH=None, j0=None, f_eta=None,
f_r2=None, r=None, csa=None, ri_labels=None, remap_table=None,
frq_labels=None, frq=None, ri=None, ri_error=None):
+ def write_columnar_line(self, file=None, num=None, name=None,
select=None, data_set=None, nucleus=None, wH=None, j0=None, f_eta=None,
f_r2=None, r=None, csa=None, orientation=None, tc=None, ri_labels=None,
remap_table=None, frq_labels=None, frq=None, ri=None, ri_error=None):
"""Function for printing a single line of the columnar formatted
results."""
# Residue number and name.
@@ -603,6 +603,8 @@
file.write("%-25s " % f_r2)
file.write("%-25s " % r)
file.write("%-25s " % csa)
+ file.write("%-25s " % orientation)
+ file.write("%-25s " % tc)
# Relaxation data setup.
if ri_labels:
@@ -658,7 +660,7 @@
ri_error.append('Ri_error_(' +
self.relax.data.ri_labels[self.run][i] + "_" +
self.relax.data.frq_labels[self.run][self.relax.data.remap_table[self.run][i]]
+ ")")
# Write the header line.
- self.write_columnar_line(file=file, num='Num', name='Name',
select='Selected', data_set='Data_set', nucleus='Nucleus',
wH='Proton_frq_(MHz)', j0='J(0)', f_eta='F_eta', f_r2='F_R2',
r='Bond_length_(A)', csa='CSA_(ppm)', ri_labels='Ri_labels',
remap_table='Remap_table', frq_labels='Frq_labels', frq='Frequencies', ri=ri,
ri_error=ri_error)
+ self.write_columnar_line(file=file, num='Num', name='Name',
select='Selected', data_set='Data_set', nucleus='Nucleus',
wH='Proton_frq_(MHz)', j0='J(0)', f_eta='F_eta', f_r2='F_R2',
r='Bond_length_(A)', csa='CSA_(ppm)', orientation='Angle_Theta_(degrees)',
tc='Correlation_time_(ns)', ri_labels='Ri_labels', remap_table='Remap_table',
frq_labels='Frq_labels', frq='Frequencies', ri=ri, ri_error=ri_error)
# Values.
@@ -712,6 +714,16 @@
if hasattr(data, 'csa') and data.csa != None:
csa = data.csa / 1e-6
+ # Angle Theta
+ orientation = None
+ if hasattr(data, 'orientation') and data.orientation != None:
+ orientation = data.orientation
+
+ # Correlation time
+ tc = None
+ if hasattr(data, 'tc') and data.tc != None:
+ tc = data.tc / 1e-9
+
# Relaxation data and errors.
ri = []
ri_error = []
@@ -732,7 +744,7 @@
ri_error.append(None)
# Write the line.
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='value', nucleus=nucleus,
wH=`wH`, j0=`j0`, f_eta=`f_eta`, f_r2=`f_r2`, r=`r`, csa=`csa`,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
+ self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='value', nucleus=nucleus,
wH=`wH`, j0=`j0`, f_eta=`f_eta`, f_r2=`f_r2`, r=`r`, csa=`csa`,
orientation=`orientation`, tc=`tc`, ri_labels=ri_labels,
remap_table=remap_table, frq_labels=frq_labels, frq=frq, ri=ri,
ri_error=ri_error)
# Errors.
@@ -773,6 +785,16 @@
csa = None
if hasattr(data, 'csa_err') and data.csa_err != None:
csa = data.csa_err / 1e-6
+
+ # Angle Theta.
+ orientation = None
+ if hasattr(data, 'orientation_err') and data.orientation_err !=
None:
+ orientation = data.orientation_err
+
+ # Correlation time.
+ tc = None
+ if hasattr(data, 'tc_err') and data.tc_err != None:
+ tc = data.tc_err / 1e-6
# Relaxation data and errors.
ri = []
@@ -782,7 +804,7 @@
ri_error.append(None)
# Write the line.
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='error', nucleus=nucleus,
wH=`wH`, j0=`j0`, f_eta=`f_eta`, f_r2=`f_r2`, r=`r`, csa=`csa`,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
+ self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='error', nucleus=nucleus,
wH=`wH`, j0=`j0`, f_eta=`f_eta`, f_r2=`f_r2`, r=`r`, csa=`csa`,
orientation=`orientation`, tc=`tc`, ri_labels=ri_labels,
remap_table=remap_table, frq_labels=frq_labels, frq=frq, ri=ri,
ri_error=ri_error)
# Simulation values.
@@ -819,6 +841,16 @@
csa = None
if hasattr(data, 'csa_sim') and data.csa_sim != None and
data.csa_sim[i] != None:
csa = data.csa_sim[i] / 1e-6
+
+ # Angle Theta.
+ orientation = None
+ if hasattr(data, 'orientation_sim') and data.orientation_sim
!= None and data.orientation_sim[i] != None:
+ orientation = data.orientation_sim[i]
+
+ # Correlation time.
+ tc = None
+ if hasattr(data, 'tc_sim') and data.tc_sim != None and
data.tc_sim[i] != None:
+ tc = data.tc_sim[i] / 1e-6
# Relaxation data and errors.
ri = []
@@ -839,4 +871,4 @@
ri_error.append(None)
# Write the line.
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='sim_'+`i`, nucleus=nucleus,
wH=`wH`, j0=`j0`, f_eta=`f_eta`, f_r2=`f_r2`, r=`r`, csa=`csa`,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
+ self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='sim_'+`i`, nucleus=nucleus,
wH=`wH`, j0=`j0`, f_eta=`f_eta`, f_r2=`f_r2`, r=`r`, csa=`csa`,
orientation=`orientation`, tc=`tc`, ri_labels=ri_labels,
remap_table=remap_table, frq_labels=frq_labels, frq=frq, ri=ri,
ri_error=ri_error)
r3351 - /branches/consistency_tests_1.2/specific_fns/consistency_tests.py