r20702 - /branches/relax_disp/specific_analyses/relax_disp/disp_data.py -- August 28, 2013 - 10:53

Author: bugman
Date: Wed Aug 28 10:53:56 2013
New Revision: 20702

URL: http://svn.gna.org/viewcvs/relax?rev=20702&view=rev
Log:
Fix to allow R1 data to be randomised for Monte Carlo simulations for 
off-resonance R1rho data.

This is a temporary kludge for the dispersion analysis and needs to be 
replaced by a cleaner
solution via the base_data_loop() method.


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

Modified: branches/relax_disp/specific_analyses/relax_disp/disp_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/disp_data.py?rev=20702&r1=20701&r2=20702&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Wed Aug 28 
10:53:56 2013
@@ -35,6 +35,7 @@
 # Python module imports.
 from math import atan, pi, sqrt
 from numpy import float64, int32, ones, zeros
+from random import gauss
 
 # relax module imports.
 from lib.errors import RelaxError, RelaxNoSpectraError, RelaxSpinTypeError
@@ -620,6 +621,31 @@
     add_result_file(type='grace', label='Grace', file=file_path)
 
 
+def randomise_R1(spin=None, ri_id=None, N=None):
+    """Randomise the R1 data for the given spin for use in the Monte Carlo 
simulations.
+
+    @keyword spin:      The spin container to randomise the data for.
+    @type spin:         SpinContainer instance
+    @keyword ri_id:     The relaxation data ID string.
+    @type ri_id:        str
+    @keyword N:         The number of randomisations to perform.
+    @type N:            int
+    """
+
+    # The data already exists.
+    if hasattr(spin, 'ri_data_sim') and ri_id in spin.ri_data_sim:
+        return
+
+    # Initialise the structure.
+    if not hasattr(spin, 'ri_data_sim'):
+        spin.ri_data_sim = {}
+    spin.ri_data_sim[ri_id] = []
+
+    # Randomise.
+    for i in range(N):
+        spin.ri_data_sim[ri_id].append(gauss(spin.ri_data[ri_id], 
spin.ri_data_err[ri_id]))
+
+
 def relax_time(time=0.0, spectrum_id=None):
     """Set the relaxation time period associated with a given spectrum.
 
@@ -955,6 +981,11 @@
 
         # Spin loop.
         for spin_index in range(spin_num):
+            # FIXME:  This is a kludge - the data randomisation needs to be 
incorporated into the dispersion base_data_loop() method and the standard 
Monte Carlo simulation pathway used.
+            # Randomise the R1 data, when required.
+            if sim_index != None and (not hasattr(spins[spin_index], 
'ri_data_sim') or ri_id not in spins[spin_index].ri_data_sim):
+                randomise_R1(spin=spins[spin_index], ri_id=ri_id, 
N=cdp.sim_number)
+
             # Store the data.
             if sim_index != None:
                 r1[spin_index, frq_index] = 
spins[spin_index].ri_data_sim[ri_id][sim_index]