r26198 - /trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/ -- October 07, 2014 - 21:35

Author: tlinnet
Date: Tue Oct  7 21:35:05 2014
New Revision: 26198

URL: http://svn.gna.org/viewcvs/relax?rev=26198&view=rev
Log:
Changed bounds for sample scripts to create: 3D iso-surface plot, surface 
plot and simulation of dispersion curves.

Modified:
    
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/1_create_surface_data.py
    
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/3_simulate_graphs.py
    
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/TSMFK01_dx_map.py

Modified: 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/1_create_surface_data.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/1_create_surface_data.py?rev=26198&r1=26197&r2=26198&view=diff
==============================================================================
--- 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/1_create_surface_data.py
        (original)
+++ 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/1_create_surface_data.py
        Tue Oct  7 21:35:05 2014
@@ -36,7 +36,7 @@
 # Lower bounds
 params = ['dw', 'k_AB']
 lower = [0.0, 0.0]
-upper = [15.0, 10.0]
+upper = [20.0, 6.0]
 
 # Get the current point for clustered mininimisation.
 pcm = [cur_spin.dw, cur_spin.k_AB]

Modified: 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/3_simulate_graphs.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/3_simulate_graphs.py?rev=26198&r1=26197&r2=26198&view=diff
==============================================================================
--- 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/3_simulate_graphs.py
    (original)
+++ 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/3_simulate_graphs.py
    Tue Oct  7 21:35:05 2014
@@ -29,16 +29,21 @@
 cur_spin_num = cur_spin.num
 cur_spin_name = cur_spin.name
 
+# Now copy the spin
+residue.create(res_num=1002, res_name=cur_resn, mol_name=mol_name)
+new_spin_id =  ":%i@%s"%(1002, 'N')
+spin.copy(pipe_from=None, spin_from=cur_spin_id, pipe_to=None, 
spin_to=new_spin_id)
+
 # Get the chi2 value
 pre_chi2 = cur_spin.chi2
 
 # Define surface map settings.
-dx_inc = 3
+dx_inc = 6
 
 # Lower bounds
 params = ['dw', 'k_AB']
-lower = [9.9, 1.0]
-upper = [11.1, 5.0]
+lower = [0.0, 0.0]
+upper = [20.0, 6.0]
 
 # Get the current point for clustered mininimisation.
 pcm = [cur_spin.dw, cur_spin.k_AB]
@@ -146,4 +151,8 @@
 # Check spins.
 display_spin()
 
-relax_disp.plot_disp_curves(dir='grace', y_axis='r2_eff', x_axis='disp', 
num_points=1000, extend_hz=500.0, extend_ppm=500.0, interpolate='disp', 
force=False)
+# Now de-select spins from cluster.
+for spin_id in cur_spin_ids:
+    deselect.spin(spin_id=spin_id)
+
+relax_disp.plot_disp_curves(dir='grace', y_axis='r2_eff', x_axis='disp', 
num_points=1000, extend_hz=500.0, extend_ppm=500.0, interpolate='disp', 
force=True)

Modified: 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/TSMFK01_dx_map.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/TSMFK01_dx_map.py?rev=26198&r1=26197&r2=26198&view=diff
==============================================================================
--- 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/TSMFK01_dx_map.py
       (original)
+++ 
trunk/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/surface_chi2_clustered_fitting/TSMFK01_dx_map.py
       Tue Oct  7 21:35:05 2014
@@ -45,7 +45,7 @@
 
 # Set bounds
 lower = [0.0, 0.0, 5.0]
-upper = [15.0, 10.0, 15.0]
+upper = [20.0, 6.0, 15.0]
 dx.map(params=dx_params, map_type='Iso3D', spin_id=cur_spin_id, inc=dx_inc, 
lower=lower, upper=upper, axis_incs=10, file_prefix=file_name_map, 
dir=result_dir, point=dx_point_clustered_min, point_file=file_name_point)
 
 print("Params for dx map is")