Should the param_name not be 'r1_fit' here? Just as 'R2' and 'r2' are
not 'R2_fit' and 'r2_fit', the 'r1_fit' would be better as 'r1'. If
R1 is a model parameter, then is it by definition fit.
Cheers,
Edward
On 4 August 2014 16:27, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Mon Aug 4 16:27:44 2014
New Revision: 24929
URL: http://svn.gna.org/viewcvs/relax?rev=24929&view=rev
Log:
Added linear linear_constraints for paramter "r1_fit".
sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation
rate for the off-resonance R1rho relaxation dispersion models.
Modified:
branches/R1_fitting/specific_analyses/relax_disp/parameters.py
Modified: branches/R1_fitting/specific_analyses/relax_disp/parameters.py
URL:
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/specific_analyses/relax_disp/parameters.py?rev=24929&r1=24928&r2=24929&view=diff
==============================================================================
--- branches/R1_fitting/specific_analyses/relax_disp/parameters.py
(original)
+++ branches/R1_fitting/specific_analyses/relax_disp/parameters.py
Mon Aug 4 16:27:44 2014
@@ -430,6 +430,7 @@
The different constraints used within different models are::
+ 0 <= R1_fit <= 200
0 <= R2 <= 200
0 <= R2A <= 200
0 <= R2B <= 200
@@ -455,6 +456,10 @@
In the notation A.x >= b, where A is a matrix of coefficients, x is
an array of parameter values, and b is a vector of scalars, these
inequality constraints are::
+ | 1 0 0 | | R1_fit | | 0 |
+ | | | | | |
+ |-1 0 0 | | R1_fit | | -200 |
+ | | | | | |
| 1 0 0 | | R2 | | 0 |
| | | | | |
|-1 0 0 | | R2 | | -200 |
@@ -535,6 +540,16 @@
A[j][param_index] = 1.0
b.append(0.0)
j += 1
+
+ # The fitted longitudinal relaxation rates (0 <= r1_fit <= 200).
+ elif param_name in ['R1_fit']:
+ A.append(zero_array * 0.0)
+ A.append(zero_array * 0.0)
+ A[j][param_index] = 1.0
+ A[j+1][param_index] = -1.0
+ b.append(0.0)
+ b.append(-200.0 / scaling_matrix[param_index, param_index])
+ j += 2
# The transversal relaxation rates (0 <= r2 <= 200).
elif param_name in ['r2', 'r2a', 'r2b']:
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