Author: bugman
Date: Fri Jan 15 10:32:40 2010
New Revision: 10225
URL: http://svn.gna.org/viewcvs/relax?rev=10225&view=rev
Log:
Added a series of global variables to be used throughout the GUI.
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).
These include the global_setting list, the file_setting list, the
sequencefile, and tables of
results.
Modified:
branches/bieri_gui/gui_bieri/relax_gui.py
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/relax_gui.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/relax_gui.py?rev=10225&r1=10224&r2=10225&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/relax_gui.py (original)
+++ branches/bieri_gui/gui_bieri/relax_gui.py Fri Jan 15 10:32:40 2010
@@ -74,7 +74,16 @@
results_noe = []
results_rx = []
results_model_free = []
-runrelax = 'sleeping'
+global_setting = ['1.02 * 1e-10', '-172 * 1e-6', 'N', 'H', '11', 'newton',
'500']
+file_setting = ['0', '1', '2', '3', '4', '5', '6']
+sequencefile = ''
+
+# Table of relax Results
+table_residue = []
+table_model = []
+table_s2 = []
+table_rex = []
+table_te = []
#NOE3 variables
noeref = ["","",""]
@@ -1944,13 +1953,34 @@
def openGUI(self, event): # Open
filename = openfile('Select file to open', sys.path[-1],
'save.relaxGUI', 'relaxGUI files (*.relaxGUI)|*.relaxGUI|all files (*.*)|*.*')
if not filename == None:
- open_file(self, filename)
+ global_return = open_file(self, filename)
+
+ # import global parameters
+ global global_setting
+ global file_setting
+ global sequencefile
+ global table_residue
+ global table_model
+ global table_s2
+ global table_rex
+ global table_te
+
+ # set global parameters
+ global_setting = global_return[0]
+ file_setting = global_return[1]
+ sequencefile = global_return[2]
+ table_residue = global_return[3]
+ table_model = global_return[4]
+ table_s2 = global_return[5]
+ table_rex = global_return[6]
+ table_te = global_return[7]
event.Skip()
def saveGUI(self, event): # Save
filename = savefile('Select file to save', sys.path[-1],
'save.relaxGUI', 'relaxGUI files (*.relaxGUI)|*.relaxGUI|all files (*.*)|*.*')
if not filename == None:
- create_save_file(self, filename)
+ model_result = [table_residue, table_model, table_s2, table_rex,
table_te] # relax results values
+ create_save_file(self, filename, model_result, global_setting,
file_setting, sequencefile)
event.Skip()
def exitGUI(self, event): # Exit
@@ -2059,7 +2089,7 @@
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_noe(self.res_noe1.GetValue(), self.noe_ref_1.GetValue(),
self.noe_sat_1.GetValue(), self.noe_ref_err_1.GetValue(),
self.noe_sat_err_1.GetValue(),
self.nmrfreq_value_noe1.GetValue(),self.structure_noe1.GetValue(),
self.unres_noe1.GetValue(), start_relax, self, 1)
+ make_noe(self.res_noe1.GetValue(), self.noe_ref_1.GetValue(),
self.noe_sat_1.GetValue(), self.noe_ref_err_1.GetValue(),
self.noe_sat_err_1.GetValue(),
self.nmrfreq_value_noe1.GetValue(),self.structure_noe1.GetValue(),
self.unres_noe1.GetValue(), start_relax, self, 1, global_setting,
file_setting, sequencefile)
event.Skip()
@@ -2149,7 +2179,7 @@
relax_times_r1_1[13] = str(self.r1_time_1_4.GetValue())
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_rx(self.resultsdir_r11.GetValue(), relax_times_r1_1,
self.structure_r11.GetValue(), self.nmrfreq_value_r11.GetValue(), 1, 1,
self.unresolved_r11.GetValue(), self, 1)
+ make_rx(self.resultsdir_r11.GetValue(), r1_list,
relax_times_r1_1, self.structure_r11.GetValue(),
self.nmrfreq_value_r11.GetValue(), 1, 1, self.unresolved_r11.GetValue(),
self, 1, global_setting, file_setting, sequencefile)
event.Skip()
### Execute R2 no. 1
@@ -2234,7 +2264,7 @@
relax_times_r2_1[13] = str(self.r2_time_14.GetValue())
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_rx(self.resultsdir_r21.GetValue(), relax_times_r2_1,
self.structure_r11.GetValue(), self.nmrfreq_value_r11.GetValue(), 2, 1,
self.unresolved_r11.GetValue(), self,1)
+ make_rx(self.resultsdir_r21.GetValue(), r2_list,
relax_times_r2_1, self.structure_r11.GetValue(),
self.nmrfreq_value_r11.GetValue(), 2, 1, self.unresolved_r11.GetValue(),
self,1, global_setting, file_setting, sequencefile)
event.Skip()
### NOE no. 2
@@ -2266,7 +2296,7 @@
def exec_noe2(self, event): # start noe 2 calculation
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_noe(self.res_noe1_copy.GetValue(),
self.noe_ref_1_copy.GetValue(), self.noe_sat_1_copy.GetValue(),
self.noe_ref_err_1_copy.GetValue(), self.noe_sat_err_1_copy.GetValue(),
self.nmrfreq_value_noe1_copy.GetValue(),self.structure_noe1_copy.GetValue(),
self.unres_noe1_copy.GetValue(), start_relax, self, 2)
+ make_noe(self.res_noe1_copy.GetValue(),
self.noe_ref_1_copy.GetValue(), self.noe_sat_1_copy.GetValue(),
self.noe_ref_err_1_copy.GetValue(), self.noe_sat_err_1_copy.GetValue(),
self.nmrfreq_value_noe1_copy.GetValue(),self.structure_noe1_copy.GetValue(),
self.unres_noe1_copy.GetValue(), start_relax, self, 2, global_setting,
file_setting, sequencefile)
event.Skip()
### R1 no. 2
@@ -2353,7 +2383,7 @@
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_rx(self.resultsdir_r11_copy.GetValue(), relax_times_r1_2,
self.structure_r11_copy.GetValue(), self.nmrfreq_value_r11_copy.GetValue(),
1, 2, self.unresolved_r11_copy.GetValue(), self,2)
+ make_rx(self.resultsdir_r11_copy.GetValue(), r1_list2,
relax_times_r1_2, self.structure_r11_copy.GetValue(),
self.nmrfreq_value_r11_copy.GetValue(), 1, 2,
self.unresolved_r11_copy.GetValue(), self,2, global_setting, file_setting,
sequencefile)
event.Skip()
### R2 no. 2
@@ -2440,7 +2470,7 @@
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_rx(self.resultsdir_r21_copy.GetValue(), relax_times_r2_2,
self.structure_r11_copy.GetValue(), self.nmrfreq_value_r11_copy.GetValue(),
2, 2, self.unresolved_r11_copy.GetValue(), self,2)
+ make_rx(self.resultsdir_r21_copy.GetValue(), r2_list2,
relax_times_r2_2, self.structure_r11_copy.GetValue(),
self.nmrfreq_value_r11_copy.GetValue(), 2, 2,
self.unresolved_r11_copy.GetValue(), self,2, global_setting, file_setting,
sequencefile)
event.Skip()
### NOE no. 3
@@ -2472,7 +2502,7 @@
def exec_noe3(self, event): # calculate noe 3
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_noe(self.res_noe1_copy_1.GetValue(),
self.noe_ref_1_copy_1.GetValue(), self.noe_sat_1_copy_1.GetValue(),
self.noe_ref_err_1_copy_1.GetValue(), self.noe_sat_err_1_copy_1.GetValue(),
self.nmrfreq_value_noe1_copy_1.GetValue(),self.structure_noe1_copy_1.GetValue(),
self.unres_noe1_copy_1.GetValue(), start_relax, self, 3)
+ make_noe(self.res_noe1_copy_1.GetValue(),
self.noe_ref_1_copy_1.GetValue(), self.noe_sat_1_copy_1.GetValue(),
self.noe_ref_err_1_copy_1.GetValue(), self.noe_sat_err_1_copy_1.GetValue(),
self.nmrfreq_value_noe1_copy_1.GetValue(),self.structure_noe1_copy_1.GetValue(),
self.unres_noe1_copy_1.GetValue(), start_relax, self, 3, global_setting,
file_setting, sequencefile)
event.Skip()
### R1 no. 3
@@ -2558,7 +2588,7 @@
relax_times_r1_3[13] = str(self.r1_time_1_4_copy_1.GetValue())
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_rx(self.resultsdir_r11_copy_1.GetValue(), relax_times_r1_3,
self.structure_r11_copy_1.GetValue(),
self.nmrfreq_value_r11_copy_1.GetValue(), 1, 3,
self.unresolved_r11_copy_1.GetValue(), self,3)
+ make_rx(self.resultsdir_r11_copy_1.GetValue(), r1_list3,
relax_times_r1_3, self.structure_r11_copy_1.GetValue(),
self.nmrfreq_value_r11_copy_1.GetValue(), 1, 3,
self.unresolved_r11_copy_1.GetValue(), self,3, global_setting, file_setting,
sequencefile)
event.Skip()
@@ -2645,7 +2675,7 @@
start_relax = boolbox(msg='Start relax?', title='relaxGUI ',
choices=('Yes', 'No'), image=
sys.path[-1]+sep+'gui_bieri'+sep+'res'+sep+'pics'+sep+'relax.gif')
if start_relax == True:
- make_rx(self.resultsdir_r21_copy_1.GetValue(), relax_times_r2_3,
self.structure_r11_copy_1.GetValue(),
self.nmrfreq_value_r11_copy_1.GetValue(), 2, 3,
self.unresolved_r11_copy_1.GetValue(), self,3)
+ make_rx(self.resultsdir_r21_copy_1.GetValue(), r2_list3,
relax_times_r2_3, self.structure_r11_copy_1.GetValue(),
self.nmrfreq_value_r11_copy_1.GetValue(), 2, 3,
self.unresolved_r11_copy_1.GetValue(), self,3, global_setting, file_setting,
sequencefile)
event.Skip()
### Model-free analysis
@@ -2746,15 +2776,16 @@
def open_noe_results_exe(self, event):
choice = self.list_noe.GetStringSelection()
- see_results(choice)
+ see_results(choice, None)
event.Skip()
def open_rx_results_exe(self, event):
choice = self.list_rx.GetStringSelection()
- see_results(choice)
+ see_results(choice, None)
event.Skip()
def open_model_results_exe(self, event):
choice = self.list_modelfree.GetStringSelection()
- see_results(choice)
- event.Skip()
+ model_result = [table_residue, table_model, table_s2, table_rex,
table_te] # relax results values
+ see_results(choice, model_result)
+ event.Skip()
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=10225&r1=10224&r2=10225&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/calc_modelfree.py (original)
+++ branches/bieri_gui/gui_bieri/res/calc_modelfree.py Fri Jan 15 10:32:40
2010
@@ -49,8 +49,19 @@
### Model-free
-def start_model_free(self, model):
-
+def start_model_free(self, model, automatic, global_setting, file_setting,
sequencefile):
+
+ # Set relax and file settings from dialog
+ hetero = global_setting[2]
+ prot = global_setting[3]
+ intcol = int(file_setting[5])
+ mol_name = int(file_setting[0])
+ res_num = int(file_setting[1])
+ res_name = int(file_setting[2])
+ spin_num = int(file_setting[3])
+ spin_name = int(file_setting[4])
+
+ # get target directory, unresolved residues and NMR frequencies
target_dir = str(self.resultsdir_r21_copy_2.GetValue())
unres = str(self.unresolved_r21_copy_1_copy.GetValue())
nmr_freq1 = str(self.modelfreefreq1.GetValue())
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=10225&r1=10224&r2=10225&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/calc_noe.py (original)
+++ branches/bieri_gui/gui_bieri/res/calc_noe.py Fri Jan 15 10:32:40 2010
@@ -44,8 +44,15 @@
#NOE calculation
-def make_noe(target_dir, noe_ref, noe_sat, rmsd_ref, rmsd_sat, nmr_freq,
struct_pdb, unres, execute, self, freqno):
- success = False
+def make_noe(target_dir, noe_ref, noe_sat, rmsd_ref, rmsd_sat, nmr_freq,
struct_pdb, unres, execute, self, freqno, global_setting, file_setting,
sequencefile):
+ hetero = global_setting[2]
+ prot = global_setting[3]
+ intcol = int(file_setting[5])
+ mol_name = int(file_setting[0])
+ res_num = int(file_setting[1])
+ res_name = int(file_setting[2])
+ spin_num = int(file_setting[3])
+ spin_name = int(file_setting[4])
resultsdir = str(target_dir)
gracedir = str(target_dir) + sep + 'grace'
save_file = str(target_dir) + sep + 'noe.' + str(nmr_freq) + '.out'
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=10225&r1=10224&r2=10225&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/calc_rx.py (original)
+++ branches/bieri_gui/gui_bieri/res/calc_rx.py Fri Jan 15 10:32:40 2010
@@ -46,9 +46,16 @@
from message import relax_run_ok
-def make_rx(target_dir, relax_times, structure_pdb, nmr_freq, r1_r2,
freq_no, unres, self, freqno):
+def make_rx(target_dir, rx_list, relax_times, structure_pdb, nmr_freq,
r1_r2, freq_no, unres, self, freqno, global_setting, file_setting,
sequencefile):
- success = False
+ hetero = global_setting[2]
+ prot = global_setting[3]
+ intcol = int(file_setting[5])
+ mol_name = int(file_setting[0])
+ res_num = int(file_setting[1])
+ res_name = int(file_setting[2])
+ spin_num = int(file_setting[3])
+ spin_name = int(file_setting[4])
resultsdir = str(target_dir)
gracedir = str(target_dir) + sep + 'grace'
savefile = str(target_dir) + sep + 'r' + str(r1_r2) + '.' +
str(nmr_freq) + '.out'
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=10225&r1=10224&r2=10225&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/project.py (original)
+++ branches/bieri_gui/gui_bieri/res/project.py Fri Jan 15 10:32:40 2010
@@ -43,7 +43,7 @@
## save relaxGUI project
-def create_save_file(self, filename):
+def create_save_file(self, filename, results_table, global_setting,
file_setting, sequencefile):
#global definitions
globalsave = [str(self.structure_noe1.GetValue())]
@@ -119,6 +119,16 @@
file.write(str(noeresult) +'\n')
file.write(str(rxresult) +'\n')
file.write(str(modelresult) +'\n')
+ file.write('Settings\n')
+ file.write(str(global_setting) + '\n')
+ file.write(str(file_setting) + '\n')
+ file.write(sequencefile + '\n')
+ file.write('Results Table\n')
+ file.write(str(results_table[0]) + '\n')
+ file.write(str(results_table[1]) + '\n')
+ file.write(str(results_table[2]) + '\n')
+ file.write(str(results_table[3]) + '\n')
+ file.write(str(results_table[4]) + '\n')
file.close()
print '\n\nProject successfully saved in ' + filename + '\n\n'
@@ -259,5 +269,18 @@
for i in range(0,len(results)):
self.list_modelfree.Append(str(results[i]))
+ # relax and relaxGUI settings
+ global_setting = stringtolist(saved[23])
+ file_setting = stringtolist(saved[24])
+ sequencefile = saved[25]
+ resiude = stringtolist(saved[27])
+ model = stringtolist(saved[28])
+ s2 = stringtolist(saved[29])
+ rex = stringtolist(saved[30])
+ te = stringtolist(saved[31])
+
print '\n\nSuccessfully opened Project ' + filename + '\n\n'
+ #create return list
+ returnlist = [global_setting, file_setting, sequencefile,
resiude, model, s2, rex, te]
+ return returnlist
r10225 - in /branches/bieri_gui/gui_bieri: relax_gui.py res/calc_modelfree.py res/calc_noe.py res/calc_rx.py res/project.py