Author: bugman
Date: Fri Jan 15 10:10:26 2010
New Revision: 10222
URL: http://svn.gna.org/viewcvs/relax?rev=10222&view=rev
Log:
Improvements to how unresolved spin systems are handled.
This corresponds to one component of the patch_II file attached to
https://gna.org/task/?6847 by
Michael Bieri (https://gna.org/users/michaelbieri).
The situation of no unresolved spins is better handled, and the ';' character
is replaced by ','
internally.
Modified:
branches/bieri_gui/gui_bieri/res/calc_modelfree.py
branches/bieri_gui/gui_bieri/res/calc_noe.py
branches/bieri_gui/gui_bieri/res/calc_rx.py
branches/bieri_gui/gui_bieri/res/project.py
Modified: branches/bieri_gui/gui_bieri/res/calc_modelfree.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/res/calc_modelfree.py?rev=10222&r1=10221&r2=10222&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/calc_modelfree.py (original)
+++ branches/bieri_gui/gui_bieri/res/calc_modelfree.py Fri Jan 15 10:10:26
2010
@@ -74,11 +74,12 @@
selection = "BIC"
#create unresolved file
- filename2 = target_dir + sep + 'unresolved'
- file = open(filename2, 'w')
- unres = replace(unres, ",","\n")
- file.write(unres)
- file.close()
+ if not unres == '':
+ filename2 = target_dir + sep + 'unresolved'
+ file = open(filename2, 'w')
+ unres = replace(unres, ",","\n")
+ file.write(unres)
+ file.close()
#create models list
models = []
Modified: branches/bieri_gui/gui_bieri/res/calc_noe.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/res/calc_noe.py?rev=10222&r1=10221&r2=10222&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/calc_noe.py (original)
+++ branches/bieri_gui/gui_bieri/res/calc_noe.py Fri Jan 15 10:10:26 2010
@@ -54,12 +54,14 @@
unres = str(unres)
#create unresolved file
- unres = replace(unres, ",","\n")
- unres = replace(unres, " ","")
- filename3 = target_dir + sep + 'unresolved'
- unresolved = open(filename3, 'w')
- unresolved.write(unres)
- unresolved.close()
+ if not unres == '':
+ print "\nCreate unresolved file"
+ unres = replace(unres, ",","\n")
+ unres = replace(unres, " ","")
+ filename3 = target_dir + sep + 'unresolved'
+ unresolved = open(filename3, 'w')
+ unresolved.write(unres)
+ unresolved.close()
pipename = 'NOE ' + str(time.asctime(time.localtime()))
@@ -86,7 +88,9 @@
spectrum.error_analysis()
# Deselect unresolved residues.
- deselect.read(file=resultsdir + sep + 'unresolved')
+ if not unres == '':
+ print "\nDeselect residues"
+ selection.desel_read(file=resultsdir + sep + 'unresolved',
res_num_col= 1)
# Calculate the NOEs.
calc()
Modified: branches/bieri_gui/gui_bieri/res/calc_rx.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/res/calc_rx.py?rev=10222&r1=10221&r2=10222&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/calc_rx.py (original)
+++ branches/bieri_gui/gui_bieri/res/calc_rx.py Fri Jan 15 10:10:26 2010
@@ -72,11 +72,14 @@
peakfiles = r2_list3
#create unresolved file
- unres = replace(unres, ",","\n")
- filename2 = target_dir + sep + 'unresolved'
- file = open(filename2, 'w')
- file.write(unres)
- file.close()
+ if not unres == '':
+ print "\nCreating unresolved file"
+ unres = replace(unres, ",","\n")
+ unres = replace(unres, " ","")
+ filename2 = target_dir + sep + 'unresolved'
+ file = open(filename2, 'w')
+ file.write(unres)
+ file.close()
pipename = 'Rx ' + str(time.asctime(time.localtime()))
@@ -113,8 +116,10 @@
spectrum.error_analysis()
# Deselect unresolved spins.
- deselect.read(file=resultsdir + sep + 'unresolved')
-
+ if not unres == '':
+ print '\nDeselect Residues'
+ selection.desel_read(file=resultsdir + sep + 'unresolved',
res_num_col= 1)
+
# Set the relaxation curve type.
relax_fit.select_model('exp')
Modified: branches/bieri_gui/gui_bieri/res/project.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/res/project.py?rev=10222&r1=10221&r2=10222&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/project.py (original)
+++ branches/bieri_gui/gui_bieri/res/project.py Fri Jan 15 10:10:26 2010
@@ -83,7 +83,7 @@
#model-free
- savemodel = [str(self.modelfreefreq1.GetValue()),
str(self.m_noe_1.GetValue()), str(self.m_r1_1.GetValue()),
str(self.m_r2_1.GetValue()), str(self.modelfreefreq2.GetValue()),
str(self.m_noe_2.GetValue()), str(self.m_r1_2.GetValue()),
str(self.m_r2_2.GetValue()), str(self.modelfreefreq3.GetValue()),
str(self.m_noe_3.GetValue()), str(self.m_r1_3.GetValue()),
str(self.m_r2_3.GetValue()), str(self.
unresolved_r21_copy_1_copy.GetValue()),
str(self.resultsdir_r21_copy_2.GetValue())]
+ savemodel = [str(self.modelfreefreq1.GetValue()),
str(self.m_noe_1.GetValue()), str(self.m_r1_1.GetValue()),
str(self.m_r2_1.GetValue()), str(self.modelfreefreq2.GetValue()),
str(self.m_noe_2.GetValue()), str(self.m_r1_2.GetValue()),
str(self.m_r2_2.GetValue()), str(self.modelfreefreq3.GetValue()),
str(self.m_noe_3.GetValue()), str(self.m_r1_3.GetValue()),
str(self.m_r2_3.GetValue()), replace(str(self.
unresolved_r21_copy_1_copy.GetValue()),',',';'),
str(self.resultsdir_r21_copy_2.GetValue())]
#results
noeresult = []
@@ -164,7 +164,7 @@
self.noe_ref_1.SetValue(noes[3])
self.noe_ref_err_1.SetValue(noes[4])
self.structure_noe1.SetValue(noes[5])
- self.unres_noe1.SetValue(noes[6])
+ self.unres_noe1.SetValue(replace(noes[6],';',','))
self.res_noe1.SetValue(noes[7])
# load NOE 2
@@ -175,7 +175,7 @@
self.noe_ref_1_copy.SetValue(noes[3])
self.noe_ref_err_1_copy.SetValue(noes[4])
self.structure_noe1_copy.SetValue(noes[5])
- self.unres_noe1_copy.SetValue(noes[6])
+ self.unres_noe1_copy.SetValue(replace(noes[6],';',','))
self.res_noe1_copy.SetValue(noes[7])
# load NOE 3
@@ -186,44 +186,44 @@
self.noe_ref_1_copy_1.SetValue(noes[3])
self.noe_ref_err_1_copy_1.SetValue(noes[4])
self.structure_noe1_copy_1.SetValue(noes[5])
- self.unres_noe1_copy_1.SetValue(noes[6])
+ self.unres_noe1_copy_1.SetValue(replace(noes[6],';',','))
self.res_noe1_copy_1.SetValue(noes[7])
#load R1
rx = stringtolist(saved[9])
self.nmrfreq_value_r11.SetValue(rx[0])
self.resultsdir_r11.SetValue(rx[1])
- self.unresolved_r11.SetValue(rx[2])
+ self.unresolved_r11.SetValue(replace(rx[2],';',','))
#load R1 2
rx = stringtolist(saved[10])
self.nmrfreq_value_r11_copy.SetValue(rx[0])
self.resultsdir_r11_copy.SetValue(rx[1])
- self.unresolved_r11_copy.SetValue(rx[2])
+ self.unresolved_r11_copy.SetValue(replace(rx[2],';',','))
#load R1 3
rx = stringtolist(saved[11])
self.nmrfreq_value_r21_copy_1.SetValue(rx[0])
self.resultsdir_r21_copy_1.SetValue(rx[1])
- self.unresolved_r21_copy_1.SetValue(rx[2])
+ self.unresolved_r21_copy_1.SetValue(replace(rx[2],';',','))
#load R1
rx = stringtolist(saved[13])
self.nmrfreq_value_r21.SetValue(rx[0])
self.resultsdir_r21.SetValue(rx[1])
- self.unresolved_r21.SetValue(rx[2])
+ self.unresolved_r21.SetValue(replace(rx[2],';',','))
#load R1 2
rx = stringtolist(saved[14])
self.nmrfreq_value_r21_copy.SetValue(rx[0])
self.resultsdir_r21_copy.SetValue(rx[1])
- self.unresolved_r21_copy.SetValue(rx[2])
+ self.unresolved_r21_copy.SetValue(replace(rx[2],';',','))
#load R1 3
rx = stringtolist(saved[15])
self.nmrfreq_value_r21_copy_1.SetValue(rx[0])
self.resultsdir_r21_copy_1.SetValue(rx[1])
- self.unresolved_r21_copy_1.SetValue(rx[2])
+ self.unresolved_r21_copy_1.SetValue(replace(rx[2],';',','))
#model-free
openmodel = stringtolist(saved[17])
@@ -239,7 +239,7 @@
self.m_noe_3.SetValue(openmodel[9])
self.m_r1_3.SetValue(openmodel[10])
self.m_r2_3.SetValue(openmodel[11])
- self.unresolved_r21_copy_1_copy.SetValue(openmodel[12])
+ self.unresolved_r21_copy_1_copy.SetValue(replace(openmodel[12],
';',','))
self.resultsdir_r21_copy_2.SetValue(openmodel[13])
#results
r10222 - in /branches/bieri_gui/gui_bieri/res: calc_modelfree.py calc_noe.py calc_rx.py project.py