r28088 - in /trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov: 2_load_data_GUI.py temp_state.bz2 -- November 22, 2015 - 18:02

Author: tlinnet
Date: Sun Nov 22 18:02:15 2015
New Revision: 28088

URL: http://svn.gna.org/viewcvs/relax?rev=28088&view=rev
Log:
Added a temporary state and a script for GUI setup to the data Paul Schanda.

Added:
    
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/2_load_data_GUI.py
    
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/temp_state.bz2

Added: 
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/2_load_data_GUI.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/2_load_data_GUI.py?rev=28088&view=auto
==============================================================================
--- 
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/2_load_data_GUI.py
    (added)
+++ 
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/2_load_data_GUI.py
    Sun Nov 22 18:02:15 2015
@@ -0,0 +1,70 @@
+###############################################################################
+#                                                                            
 #
+# Copyright (C) 2015 Troels E. Linnet                                        
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+#                                                                            
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+# This file is part of the program relax (http://www.nmr-relax.com).         
 #
+#                                                                            
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+# This program is free software: you can redistribute it and/or modify       
 #
+# it under the terms of the GNU General Public License as published by       
 #
+# the Free Software Foundation, either version 3 of the License, or          
 #
+# (at your option) any later version.                                        
 #
+#                                                                            
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+# This program is distributed in the hope that it will be useful,            
 #
+# but WITHOUT ANY WARRANTY; without even the implied warranty of             
 #
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              
 #
+# GNU General Public License for more details.                               
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+#                                                                            
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+# You should have received a copy of the GNU General Public License          
 #
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.      
 #
+#                                                                            
 #
+###############################################################################
+# relax module imports.
+from status import Status; status = Status()
+outdir = status.outdir
+
+from os import sep
+
+# Minimum: Just read the sequence data, but this misses a lot of information.
+sequence.read(file='residues.txt', res_num_col=1, dir=outdir)
+
+# Open the settings file
+set_file = open(outdir + sep + "exp_settings.txt")
+set_file_lines = set_file.readlines()
+
+for line in set_file_lines:
+    if "#" in line[0]:
+        continue
+
+    # Get data
+    field, RF_field_strength_kHz, f_name = line.split()
+
+    # Assign data
+    spec_id = f_name
+    relax_disp.exp_type(spectrum_id=spec_id, exp_type='R1rho')
+
+    # Set the spectrometer frequency
+    spectrometer.frequency(id=spec_id, frq=float(field), units='MHz')
+
+    # Is in kHz, som convert to Hz
+    #http://wiki.nmr-relax.com/Relax_disp.spin_lock_offset%2Bfield
+    #http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html
+    disp_frq = float(RF_field_strength_kHz)*1000
+
+    # Set The spin-lock field strength, nu1, in Hz
+    relax_disp.spin_lock_field(spectrum_id=spec_id, field=disp_frq)
+
+    # Read the R2eff data
+    relax_disp.r2eff_read(id=spec_id, file=f_name, dir=None, 
disp_frq=disp_frq, res_num_col=1, data_col=2, error_col=3)
+
+    # Is this necessary? The time, in seconds, of the relaxation period.
+    #relax_disp.relax_time(spectrum_id=spec_id, time=time_sl)
+
+
+# Name the isotope for field strength scaling.
+spin.isotope(isotope='15N')
+relax_disp.select_model(model='R2eff')
+
+# Plot data
+relax_disp.plot_disp_curves(dir=outdir + sep + 'grace', y_axis='r2_eff', 
x_axis='disp', num_points=1000, extend_hz=500.0, extend_ppm=500.0, 
interpolate='disp', force=True)
+
+state.save("temp_state", force=True, dir=outdir)

Added: 
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/temp_state.bz2
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/temp_state.bz2?rev=28088&view=auto
==============================================================================
--- 
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/temp_state.bz2  
      (added)
+++ 
trunk/test_suite/shared_data/dispersion/Paul_Schanda_2015_Nov/temp_state.bz2  
      Sun Nov 22 18:02:15 2015
@@ -0,0 +1,27 @@
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