Author: tlinnet
Date: Mon Aug 4 19:22:04 2014
New Revision: 24942
URL: http://svn.gna.org/viewcvs/relax?rev=24942&view=rev
Log:
Added 2 new models, MODEL_NOREX_R1RHO and MODEL_NOREX_R1RHO_FIT_R1.
The "NOREX" model is not covering R1rho models.
The target function for "NOREX" is calculated as:
back_calc = R20
R20 is for R1hro models equivalent to R1rho prime (R1rho'), which for example
in the model of DPL94 would mean:
R1rho = R1rho'
But for the "NOREX" case, the return should be
R1rho = R1 * cos^2(theta) + (R1rho' + 0) * sin^2(theta)
This affects all off-resonance model calculations.
These two target functions will be implemented.
bug #22440(https://gna.org/bugs/?22440): The "NOREX" model is not covering
R1rho models.
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/variables.py
Modified: branches/R1_fitting/specific_analyses/relax_disp/variables.py
URL:
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/specific_analyses/relax_disp/variables.py?rev=24942&r1=24941&r2=24942&view=diff
==============================================================================
--- branches/R1_fitting/specific_analyses/relax_disp/variables.py
(original)
+++ branches/R1_fitting/specific_analyses/relax_disp/variables.py Mon
Aug 4 19:22:04 2014
@@ -64,6 +64,14 @@
MODEL_DESC_NOREX = "The model for no chemical exchange relaxation."
MODEL_PARAMS_NOREX = ['r2']
+MODEL_NOREX_R1RHO = "No_Rex_R1rho_off_res"
+MODEL_DESC_NOREX_R1RHO = "The model for no chemical exchange relaxation, for
R1rho off resonance models."
+MODEL_PARAMS_NOREX_R1RHO = ['r2']
+
+MODEL_NOREX_R1RHO_FIT_R1 = "%s_fit_r1"%MODEL_NOREX_R1RHO
+MODEL_DESC_NOREX_R1RHO_FIT_R1 = "The model for no chemical exchange
relaxation, for R1rho off resonance models, where R1 is fitted."
+MODEL_PARAMS_NOREX_R1RHO_FIT_R1 = ['r1_fit', 'r2']
+
MODEL_LM63 = 'LM63'
MODEL_DESC_LM63 = "The Luz and Meiboom (1963) 2-site fast exchange model for
SQ-CPMG experiments."
MODEL_PARAMS_LM63 = ['r2', 'phi_ex', 'kex']
@@ -196,16 +204,16 @@
MODEL_LIST_CPMG_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_LM63,
MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_TSMFK01,
MODEL_B14, MODEL_B14_FULL, MODEL_NS_CPMG_2SITE_3D,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_STAR,
MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_CPMG_2SITE_EXPANDED]
"""The list of the R2eff model together with all dispersion models
specifically for CPMG-type experiments."""
-MODEL_LIST_R1RHO = [MODEL_NOREX, MODEL_M61, MODEL_M61B, MODEL_DPL94,
MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05,
MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]
+MODEL_LIST_R1RHO = [MODEL_NOREX, MODEL_NOREX_R1RHO,
MODEL_NOREX_R1RHO_FIT_R1, MODEL_M61, MODEL_M61B, MODEL_DPL94,
MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05,
MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]
"""The list of all dispersion models specifically for R1rho-type experiments
(excluding the R2eff model)."""
-MODEL_LIST_R1RHO_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_M61, MODEL_M61B,
MODEL_DPL94, MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05,
MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]
+MODEL_LIST_R1RHO_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_NOREX_R1RHO,
MODEL_NOREX_R1RHO_FIT_R1, MODEL_M61, MODEL_M61B, MODEL_DPL94,
MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05,
MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]
"""The list of the R2eff model together with all dispersion models
specifically for R1rho-type experiments."""
-MODEL_LIST_R1RHO_W_R1 = [MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05,
MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]
+MODEL_LIST_R1RHO_W_R1 = [MODEL_NOREX_R1RHO, MODEL_DPL94, MODEL_TP02,
MODEL_TAP03, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE,
MODEL_NS_R1RHO_3SITE_LINEAR]
"""The list of all dispersion models specifically for R1rho-type experiments
which use R1 in their equations."""
-MODEL_LIST_R1RHO_FIT_R1 = [MODEL_DPL94_FIT_R1]
+MODEL_LIST_R1RHO_FIT_R1 = [MODEL_NOREX_R1RHO_FIT_R1, MODEL_DPL94_FIT_R1]
"""The list of all dispersion models specifically for R1rho-type experiments
which fit R1 in their equations."""
MODEL_LIST_MQ_CPMG = [MODEL_NOREX, MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE,
MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR]
@@ -245,6 +253,8 @@
MODEL_DESC = {
MODEL_R2EFF: MODEL_DESC_R2EFF,
MODEL_NOREX: MODEL_DESC_NOREX,
+ MODEL_NOREX_R1RHO: MODEL_DESC_NOREX_R1RHO,
+ MODEL_NOREX_R1RHO_FIT_R1: MODEL_DESC_NOREX_R1RHO_FIT_R1,
MODEL_LM63: MODEL_DESC_LM63,
MODEL_LM63_3SITE: MODEL_DESC_LM63_3SITE,
MODEL_CR72: MODEL_DESC_CR72,
@@ -278,6 +288,8 @@
MODEL_PARAMS = {
MODEL_R2EFF: MODEL_PARAMS_R2EFF,
MODEL_NOREX: MODEL_PARAMS_NOREX,
+ MODEL_NOREX_R1RHO: MODEL_PARAMS_NOREX_R1RHO,
+ MODEL_NOREX_R1RHO_FIT_R1: MODEL_PARAMS_NOREX_R1RHO_FIT_R1,
MODEL_LM63: MODEL_PARAMS_LM63,
MODEL_LM63_3SITE: MODEL_PARAMS_LM63_3SITE,
MODEL_CR72: MODEL_PARAMS_CR72,
r24942 - /branches/R1_fitting/specific_analyses/relax_disp/variables.py