r21199 - /branches/relax_disp/specific_analyses/relax_disp/api.py -- October 21, 2013 - 14:59

Author: bugman
Date: Mon Oct 21 14:59:04 2013
New Revision: 21199

URL: http://svn.gna.org/viewcvs/relax?rev=21199&view=rev
Log:
Fixes for the calc user function for the dispersion analysis.

This now does something logical for the non-R2eff models.  The chi-squared 
value is now being
calculated and stored.  Previously this was only calculating the R2eff/R1rho 
values for fixed
relaxation time period data for the 'R2eff' model and failing for all others. 
 Now the pre-existing
_back_calc_r2eff() method is used to back-calculate and store the chi-squared 
value.


Modified:
    branches/relax_disp/specific_analyses/relax_disp/api.py

Modified: branches/relax_disp/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?rev=21199&r1=21198&r2=21199&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Mon Oct 21 
14:59:04 2013
@@ -140,7 +140,10 @@
         model = Dispersion(model=spin.model, 
num_params=param_num(spins=[spin]), num_spins=1, num_frq=field_count, 
num_disp_points=cdp.dispersion_points, exp_types=exp_types, values=values, 
errors=errors, missing=missing, frqs=frqs, 
cpmg_frqs=return_cpmg_frqs(ref_flag=False), 
spin_lock_nu1=return_spin_lock_nu1(ref_flag=False), 
chemical_shifts=chemical_shifts, spin_lock_offsets=offsets, 
tilt_angles=tilt_angles, r1=r1, relax_time=cdp.relax_time_list[0], 
scaling_matrix=scaling_matrix)
 
         # Make a single function call.  This will cause back calculation and 
the data will be stored in the class instance.
-        model.func(param_vector)
+        chi2 = model.func(param_vector)
+
+        # Store the chi2 value.
+        spin.chi2 = chi2
 
         # Convert to a dictionary matching the R2eff data structure.
         results = {}
@@ -705,7 +708,7 @@
 
 
     def calculate(self, spin_id=None, verbosity=1, sim_index=None):
-        """Calculate the R2eff values for fixed relaxation time period data.
+        """Calculate the model chi-squared value or the R2eff values for 
fixed time period data.
 
         @keyword spin_id:   The spin identification string.
         @type spin_id:      None or str
@@ -718,8 +721,23 @@
         # Data checks.
         pipes.test()
         check_mol_res_spin_data()
+        check_model_type()
+
+        # Special exponential curve-fitting for the 'R2eff' model.
+        if cdp.model_type == 'R2eff':
+            self.calculate_r2eff()
+
+        # Calculate the chi-squared value.
+        else:
+            for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
+                self._back_calc_r2eff(spin=spin, spin_id=spin_id)
+
+
+    def calculate_r2eff(self):
+        """Calculate the R2eff values for fixed relaxation time period 
data."""
+
+        # Data checks.
         check_exp_type()
-        check_model_type()
         check_disp_points()
         check_exp_type_fixed_time()