Author: tlinnet
Date: Wed Aug 13 10:47:02 2014
New Revision: 25010
URL: http://svn.gna.org/viewcvs/relax?rev=25010&view=rev
Log:
Added the new R1rho models where R1 is fitted, to the GUI model selection.
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/gui/analyses/auto_relax_disp.py
Modified: branches/R1_fitting/gui/analyses/auto_relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/gui/analyses/auto_relax_disp.py?rev=25010&r1=25009&r2=25010&view=diff
==============================================================================
--- branches/R1_fitting/gui/analyses/auto_relax_disp.py (original)
+++ branches/R1_fitting/gui/analyses/auto_relax_disp.py Wed Aug 13 10:47:02
2014
@@ -44,11 +44,11 @@
from gui.string_conv import float_to_gui, gui_to_float, gui_to_int,
gui_to_str, str_to_gui
from gui.uf_objects import Uf_storage; uf_store = Uf_storage()
from gui.wizards.peak_intensity import Peak_intensity_wizard
-from lib.text.gui import dw, dw_AB, dw_BC, dwH, dwH_AB, dwH_BC, i0, kex,
kAB, kBC, kAC, padw2, phi_ex, phi_exB, phi_exC, r1, r1rho, r1rho_prime, r2,
r2a, r2b, r2eff
+from lib.text.gui import dw, dw_AB, dw_BC, dwH, dwH_AB, dwH_BC, i0, kex,
kAB, kBC, kAC, padw2, phi_ex, phi_exB, phi_exC, r1, r1rho, r1rho_prime,
r1_fit, r2, r2a, r2b, r2eff
from pipe_control.mol_res_spin import exists_mol_res_spin_data, spin_loop
from pipe_control.pipes import has_bundle, has_pipe
from specific_analyses.relax_disp.data import has_cpmg_exp_type,
has_r1rho_exp_type
-from specific_analyses.relax_disp.variables import MODEL_B14,
MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99,
MODEL_LIST_CPMG, MODEL_LIST_R1RHO, MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61,
MODEL_M61B, MODEL_MMQ_CR72, MODEL_MP05, MODEL_NOREX, MODEL_NS_CPMG_2SITE_3D,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED,
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_MMQ_2SITE,
MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR, MODEL_NS_R1RHO_2SITE,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_R2EFF, MODEL_TAP03,
MODEL_TP02, MODEL_TSMFK01
+from specific_analyses.relax_disp.variables import MODEL_B14,
MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_DPL94_FIT_R1,
MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_R1RHO, MODEL_LM63, MODEL_LM63_3SITE,
MODEL_M61, MODEL_M61B, MODEL_MMQ_CR72, MODEL_MP05, MODEL_MP05_FIT_R1,
MODEL_NOREX, MODEL_NOREX_R1RHO, MODEL_NOREX_R1RHO_FIT_R1,
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL,
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR,
MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE,
MODEL_NS_MMQ_3SITE_LINEAR, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_2SITE_FIT_R1,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_R2EFF, MODEL_TAP03,
MODEL_TAP03_FIT_R1, MODEL_TP02, MODEL_TP02_FIT_R1, MODEL_TSMFK01
from status import Status; status = Status()
@@ -715,6 +715,8 @@
MODEL_R2EFF,
None,
MODEL_NOREX,
+ MODEL_NOREX_R1RHO,
+ MODEL_NOREX_R1RHO_FIT_R1,
None,
MODEL_LM63,
MODEL_LM63_3SITE,
@@ -733,10 +735,15 @@
MODEL_M61,
MODEL_M61B,
MODEL_DPL94,
+ MODEL_DPL94_FIT_R1,
MODEL_TP02,
+ MODEL_TP02_FIT_R1,
MODEL_TAP03,
+ MODEL_TAP03_FIT_R1,
MODEL_MP05,
+ MODEL_MP05_FIT_R1,
MODEL_NS_R1RHO_2SITE,
+ MODEL_NS_R1RHO_2SITE_FIT_R1,
MODEL_NS_R1RHO_3SITE_LINEAR,
MODEL_NS_R1RHO_3SITE,
None,
@@ -749,6 +756,8 @@
"{%s/%s, %s}" % (r2eff, r1rho, i0),
None,
"{%s, ...}" % (r2),
+ "{%s, ...}" % (r2),
+ "{%s, %s, ...}" % (r1_fit, r2),
None,
"{%s, ..., %s, %s}" % (r2, phi_ex, kex),
"{%s, ..., %s, kB, %s, kC}" % (r2, phi_exB, phi_exC),
@@ -767,10 +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_fit, r1rho_prime, phi_ex, kex),
"{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
+ "{%s, %s, ..., pA, %s, %s}" % (r1_fit, r1rho_prime, dw, kex),
"{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
+ "{%s, %s, ..., pA, %s, %s}" % (r1_fit, r1rho_prime, dw, kex),
"{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
+ "{%s, %s, ..., pA, %s, %s}" % (r1_fit, r1rho_prime, dw, kex),
"{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex),
+ "{%s, %s, ..., pA, %s, %s}" % (r1_fit, 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,
@@ -783,6 +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 where R1 is fitted. 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.",
@@ -801,10 +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,
where R1 is fitted.",
"The Trott and Palmer (2002) 2-site equation for all time scales.",
+ "The Trott and Palmer (2002) 2-site equation for all time scales,
where R1 is fitted.",
"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, where R1 is fitted.",
"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, where R1 is fitted.",
"The 2-site numerical solution using 3D magnetisation vectors.",
+ "The 2-site numerical solution using 3D magnetisation vectors, where
R1 is fitted.",
"The 3-site linearised numerical solution using 3D magnetisation
vectors.",
"The 3-site numerical solution using 3D magnetisation vectors.",
None,
r25010 - /branches/R1_fitting/gui/analyses/auto_relax_disp.py