Re: r25100 - /trunk/gui/analyses/auto_relax_disp.py -- August 20, 2014

Hi,

What would be even more powerful would be to shift this functionality
even deeper down and merging the 'No Rex' and 'No Rex R1rho off res'
models into one, just as the 'R2eff' model covers both the exponential
curve-fitting via minimisation and the two-point approximation by
calculation.  Rather than switching the model name for the user, the
target function can be switched.  The 'No Rex R1 fit' model could then
be created (by simply renaming 'No Rex R1rho off res R1 fit') and this
would then eventually handle CPMG data as well.

The reason for this is simple.  In the future, certain interested
parties (you probably know who) plans on developing a combined CPMG
and R1rho model and on analysing this data together.  This will need a
'No Rex' model for statistical comparisons.  The splitting of 'No Rex'
into two models as is currently coded is incompatible with this.  A
'No Rex' model which has a loop over experiment types "for ei in
range(self.NE):" switching to the different functionality would be a
better solution.

Regards,

Edward


On 20 August 2014 16:09,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Wed Aug 20 16:09:40 2014
New Revision: 25100

URL: http://svn.gna.org/viewcvs/relax?rev=25100&view=rev
Log:
Made the GUI selection of models for relaxation dispersion more simple.

After the implementation of a function which will translate the models, the
'No Rex' model will be converted to the 'No Rex' model for R1rho 
off-resonance.

Also the corresponding 'R1 fit' model will be chosen istead, if R1 data has 
not been loaded.

This makes the model selection easier in the GUI interface.

Modified:
    trunk/gui/analyses/auto_relax_disp.py

Modified: trunk/gui/analyses/auto_relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/gui/analyses/auto_relax_disp.py?rev=25100&r1=25099&r2=25100&view=diff
==============================================================================
--- trunk/gui/analyses/auto_relax_disp.py       (original)
+++ trunk/gui/analyses/auto_relax_disp.py       Wed Aug 20 16:09:40 2014
@@ -715,8 +715,8 @@
         MODEL_R2EFF,
         None,
         MODEL_NOREX,
-        MODEL_NOREX_R1RHO,
-        MODEL_NOREX_R1RHO_FIT_R1,
+#        MODEL_NOREX_R1RHO,
+#        MODEL_NOREX_R1RHO_FIT_R1,
         None,
         MODEL_LM63,
         MODEL_LM63_3SITE,
@@ -735,15 +735,15 @@
         MODEL_M61,
         MODEL_M61B,
         MODEL_DPL94,
-        MODEL_DPL94_FIT_R1,
+#        MODEL_DPL94_FIT_R1,
         MODEL_TP02,
-        MODEL_TP02_FIT_R1,
+#        MODEL_TP02_FIT_R1,
         MODEL_TAP03,
-        MODEL_TAP03_FIT_R1,
+#        MODEL_TAP03_FIT_R1,
         MODEL_MP05,
-        MODEL_MP05_FIT_R1,
+#        MODEL_MP05_FIT_R1,
         MODEL_NS_R1RHO_2SITE,
-        MODEL_NS_R1RHO_2SITE_FIT_R1,
+#        MODEL_NS_R1RHO_2SITE_FIT_R1,
         MODEL_NS_R1RHO_3SITE_LINEAR,
         MODEL_NS_R1RHO_3SITE,
         None,
@@ -756,8 +756,8 @@
         "{%s/%s, %s}" % (r2eff, r1rho, i0),
         None,
         "{%s, ...}" % (r2),
-        "{%s, ...}" % (r2),
-        "{%s, %s, ...}" % (r1, r2),
+#        "{%s, ...}" % (r2),
+#        "{%s, %s, ...}" % (r1, r2),
         None,
         "{%s, ..., %s, %s}" % (r2, phi_ex, kex),
         "{%s, ..., %s, kB, %s, kC}" % (r2, phi_exB, phi_exC),
@@ -776,15 +776,15 @@
         "{%s, ..., %s, %s}" % (r1rho_prime, phi_ex, kex),
         "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
         "{%s, ..., %s, %s}" % (r1rho_prime, phi_ex, kex),
-        "{%s, %s, ..., %s, %s}" % (r1, r1rho_prime, phi_ex, kex),
+#        "{%s, %s, ..., %s, %s}" % (r1, r1rho_prime, phi_ex, kex),
         "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
-        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
+#        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
         "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
-        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
+#        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
         "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
-        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
+#        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
         "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
-        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
+#        "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex),
         "{%s, ..., pA, %s, %s, pB, %s, %s}" % (r1rho_prime, dw_AB, kAB, 
dw_BC, kBC),
         "{%s, ..., pA, %s, %s, pB, %s, %s, %s}" % (r1rho_prime, dw_AB, 
kAB, dw_BC, kBC, kAC),
         None,
@@ -797,8 +797,8 @@
         "The base model for determining the %s/%s values and errors for 
all other models." % (r2eff, r1rho),
         None,
         "The model for no chemical exchange relaxation.",
-        "The model for no chemical exchange being present, for 
off-resonance R1rho-type experiments.  R1rho = R1 * cos(theta)^2 + 
r1rho_prime * sin(theta)^2.",
-        "The model for no chemical exchange being present, for 
off-resonance R1rho-type experiments whereby R1 is fit.  R1rho = R1 * 
cos(theta)^2 + r1rho_prime * sin(theta)^2.",
+#        "The model for no chemical exchange being present, for 
off-resonance R1rho-type experiments.  R1rho = R1 * cos(theta)^2 + 
r1rho_prime * sin(theta)^2.",
+#        "The model for no chemical exchange being present, for 
off-resonance R1rho-type experiments whereby R1 is fit.  R1rho = R1 * 
cos(theta)^2 + r1rho_prime * sin(theta)^2.",
         None,
         "The original Luz and Meiboom (1963) 2-site fast exchange 
equation.",
         "The original Luz and Meiboom (1963) 3-site fast exchange 
equation.",
@@ -817,15 +817,15 @@
         "The Meiboom (1961) 2-site fast exchange equation.",
         "The Meiboom (1961) 2-site equation for all time scales with pA >> 
pB.",
         "The Davis, Perlman and London (1994) 2-site fast exchange 
equation.",
-        "The Davis, Perlman and London (1994) 2-site fast exchange 
equation, whereby R1 is fit.",
+#        "The Davis, Perlman and London (1994) 2-site fast exchange 
equation, whereby R1 is fit.",
         "The Trott and Palmer (2002) 2-site equation for all time scales.",
-        "The Trott and Palmer (2002) 2-site equation for all time scales, 
whereby R1 is fit.",
+#        "The Trott and Palmer (2002) 2-site equation for all time scales, 
whereby R1 is fit.",
         "The Trott, Abergel and Palmer (2003) off-resonance 2-site 
equation for all time scales.",
-        "The Trott, Abergel and Palmer (2003) off-resonance 2-site 
equation for all time scales, whereby R1 is fit.",
+#        "The Trott, Abergel and Palmer (2003) off-resonance 2-site 
equation for all time scales, whereby R1 is fit.",
         "The Miloushev and Palmer (2005) off-resonance 2-site equation for 
all time scales.",
-        "The Miloushev and Palmer (2005) off-resonance 2-site equation for 
all time scales, whereby R1 is fit.",
+#        "The Miloushev and Palmer (2005) off-resonance 2-site equation 
for all time scales, whereby R1 is fit.",
         "The 2-site numerical solution using 3D magnetisation vectors.",
-        "The 2-site numerical solution using 3D magnetisation vectors, 
whereby R1 is fit.",
+#        "The 2-site numerical solution using 3D magnetisation vectors, 
whereby R1 is fit.",
         "The 3-site linearised numerical solution using 3D magnetisation 
vectors.",
         "The 3-site numerical solution using 3D magnetisation vectors.",
         None,


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Re: r25100 - /trunk/gui/analyses/auto_relax_disp.py

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