Author: bugman
Date: Wed Mar 27 14:08:59 2013
New Revision: 19194
URL: http://svn.gna.org/viewcvs/relax?rev=19194&view=rev
Log:
Ported r8353 from the old relax_disp branch into the new branch.
The command used was:
svn merge -r8352:8353
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/relax_disp/specific_fns/@r18123
specific_analyses
.....
r8353 | semor | 2009-01-09 21:36:55 +0100 (Fri, 09 Jan 2009) | 3 lines
Changed paths:
M /branches/relax_disp/specific_fns/relax_disp.py
Corrected a few formatting issues and still added parameters for the slow-
and fast-exchange regime.
.....
Modified:
branches/relax_disp/specific_analyses/relax_disp.py
Modified: branches/relax_disp/specific_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp.py?rev=19194&r1=19193&r2=19194&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp.py Wed Mar 27 14:08:59
2013
@@ -62,7 +62,7 @@
# Loop over the model parameters.
for i in xrange(len(spin.params)):
# Transversal relaxation rate.
- if spin.params[i] == 'R2':
+ if spin.params[i] == 'r2':
if sim_index != None:
param_vector.append(spin.r2_sim[sim_index])
elif spin.r2 == None:
@@ -71,7 +71,7 @@
param_vector.append(spin.r2)
# Chemical exchange contribution to 'R2'.
- elif spin.params[i] == 'Rex':
+ elif spin.params[i] == 'rex':
if sim_index != None:
param_vector.append(spin.rex_sim[sim_index])
elif spin.rex == None:
@@ -89,7 +89,7 @@
param_vector.append(spin.kex)
# Relaxation rate for state A.
- if spin.params[i] == 'R2A':
+ if spin.params[i] == 'r2a':
if sim_index != None:
param_vector.append(spin.r2a_sim[sim_index])
elif spin.r2a == None:
@@ -334,11 +334,11 @@
The names are as follows:
- 'params', an array of the parameter names associated with the
model.
- - 'R2', the transversal relaxation rate.
- - 'Rex', the chemical exchange contribution to 'R2'.
+ - 'r2', the transversal relaxation rate.
+ - 'rex', the chemical exchange contribution to 'R2'.
- 'kex', the exchange rate.
- - 'R2A', the transversal relaxation rate for state A.
- - 'kA', the exchange rate from state A to state B.
+ - 'r2a', the transversal relaxation rate for state A.
+ - 'ka', the exchange rate from state A to state B.
- 'dw', the chemical shift difference between states A and B.
- 'chi2', chi-squared value.
- 'iter', iterations.
@@ -419,15 +419,15 @@
| Data type | Object name
| Value |
|___________________________________________________|_______________|__________|
| |
| |
- | Transversal relaxation rate | 'R2'
| 8.0 |
+ | Transversal relaxation rate | 'r2'
| 8.0 |
| |
| |
- | Chemical exchange contribution to 'R2' | 'Rex'
| 2.0 |
+ | Chemical exchange contribution to 'R2' | 'rex'
| 2.0 |
| |
| |
| Exchange rate | 'kex'
| 10000.0 |
| |
| |
- | Relaxation rate for state A | 'R2A'
| 0.0 |
+ | Transversal relaxation rate for state A | 'r2a'
| 8.0 |
| |
| |
- | Exchange rate from state A to state B | 'kA'
| 10000.0 |
+ | Exchange rate from state A to state B | 'ka'
| 10000.0 |
| |
| |
| Chemical shift difference between states A and B | 'dw'
| 100 |
| |
| |
@@ -435,17 +435,29 @@
"""
- # Relaxation rate.
- if param == 'rx':
+ # Transversal relaxation rate.
+ if param == 'r2':
return 8.0
- # Initial intensity.
- if param == 'i0':
+ # Chemical exchange contribution to 'R2'.
+ if param == 'rex':
+ return 2.0
+
+ # Exchange rate.
+ if param == 'kes':
return 10000.0
- # Intensity at infinity.
- if param == 'iinf':
- return 0.0
+ # Transversal relaxation rate for state A.
+ if param == 'r2a' :
+ return 8.0
+
+ # Exchange rate from state A to state B.
+ if param == 'ka' :
+ return 10000
+
+ # Chemical shift difference between states A and B.
+ if param == 'dw' :
+ return 100
def disassemble_param_vector(self, param_vector=None, spin=None,
sim_index=None):
@@ -1003,15 +1015,15 @@
| Data type | Object name |
Patterns |
|___________________________________________________|______________|__________________________|
| | |
|
- | Transversal relaxation rate | 'R2' |
'^[Rr]2$' |
+ | Transversal relaxation rate | 'r2' |
'^[Rr]2$' |
| | |
|
- | Chemical exchange contribution to 'R2' | 'Rex' |
'^[Rr]ex$' |
+ | Chemical exchange contribution to 'R2' | 'rex' |
'^[Rr]ex$' |
| | |
|
| Exchange rate | 'kex' |
'^[Kk]ex$' |
| | |
|
- | Relaxation rate for state A | 'R2A' |
'^[Rr]2A$' |
+ | Transversal relaxation rate for state A | 'r2a' |
'^[Rr]2A$' |
| | |
|
- | Exchange rate from state A to state B | 'kA' |
'^[Kk]A$' |
+ | Exchange rate from state A to state B | 'ka' |
'^[Kk]A$' |
| | |
|
| Chemical shift difference between states A and B | 'dw' |
'^[Dd]w$' |
| | |
|
@@ -1103,12 +1115,12 @@
# Fast-exchange regime.
if model == 'fast':
print "Two parameter exponential fit."
- params = ['R2', 'Rex', 'kex']
+ params = ['r2', 'rex', 'kex']
# Slow-exchange regime.
elif model == 'slow':
print "Three parameter inversion recovery fit."
- params = ['R2A', 'kA', 'dw']
+ params = ['r2a', 'ka', 'dw']
# Invalid model.
else:
r19194 - /branches/relax_disp/specific_analyses/relax_disp.py