Author: bugman
Date: Tue Dec 3 12:04:30 2013
New Revision: 21739
URL: http://svn.gna.org/viewcvs/relax?rev=21739&view=rev
Log:
Added the 'NS MMQ 3-site' models to the relax_disp.select_model user function
frontend.
This is for the 'NS MMQ 3-site' and 'NS MMQ 3-site (linear)' CPMG dispersion
models.
This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_disp.select_model_user_function_front_end
Modified:
trunk/user_functions/relax_disp.py
Modified: trunk/user_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/relax_disp.py?rev=21739&r1=21738&r2=21739&view=diff
==============================================================================
--- trunk/user_functions/relax_disp.py (original)
+++ trunk/user_functions/relax_disp.py Tue Dec 3 12:04:30 2013
@@ -32,7 +32,7 @@
FD_SAVE = -1
# relax module imports.
-from lib.text.gui import dw, dwH, i0, kex, padw2, phi_ex, phi_exB, phi_exC,
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, r1rho, r1rho_prime, r2, r2a,
r2b, r2eff
from graphics import ANALYSIS_IMAGE_PATH, WIZARD_IMAGE_PATH
from pipe_control import pipes, spectrum
from pipe_control.mol_res_spin import get_spin_ids
@@ -42,7 +42,7 @@
from specific_analyses.relax_disp.nessy import nessy_input
from specific_analyses.relax_disp.parameters import copy
from specific_analyses.relax_disp.sherekhan import sherekhan_input
-from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_DQ,
EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_ZQ,
EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ, EXP_TYPE_R1RHO, MODEL_CR72,
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LM63, MODEL_LM63_3SITE,
MODEL_M61, MODEL_M61B, MODEL_MMQ_2SITE, MODEL_MP05, MODEL_MQ_CR72,
MODEL_NOREX, MODEL_R2EFF, 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_R1RHO_2SITE, MODEL_TAP03, MODEL_TP02, MODEL_TSMFK01
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_DQ,
EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_ZQ,
EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ, EXP_TYPE_R1RHO, MODEL_CR72,
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LM63, MODEL_LM63_3SITE,
MODEL_M61, MODEL_M61B, MODEL_MMQ_2SITE, MODEL_MP05, MODEL_MQ_CR72,
MODEL_NOREX, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR, MODEL_R2EFF,
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_R1RHO_2SITE, MODEL_TAP03, MODEL_TP02,
MODEL_TSMFK01
from specific_analyses.setup import relax_disp_obj
from user_functions.data import Uf_info; uf_info = Uf_info()
from user_functions.objects import Desc_container
@@ -808,7 +808,9 @@
"%s: {%s, ..., pA, %s, %s}" % (MODEL_MP05, r1rho_prime, dw, kex),
"%s: {%s, ..., pA, %s, %s}" % (MODEL_NS_R1RHO_2SITE, r1rho_prime,
dw, kex),
"%s: {%s, ..., pA, %s, %s, %s}" % (MODEL_MQ_CR72, r2, dw, dwH, kex),
- "%s: {%s, ..., pA, %s, %s, %s}" % (MODEL_MMQ_2SITE, r2, dw, dwH, kex)
+ "%s: {%s, ..., pA, %s, %s, %s}" % (MODEL_MMQ_2SITE, r2, dw, dwH,
kex),
+ "%s: {%s, ..., pA, %s, %s, %s, pB, %s, %s, %s}" %
(MODEL_NS_MMQ_3SITE_LINEAR, r2, dw_AB, dwH_AB, kAB, dw_BC, dwH_BC, kBC),
+ "%s: {%s, ..., pA, %s, %s, %s, pB, %s, %s, %s, %s}" %
(MODEL_NS_MMQ_3SITE, r2, dw_AB, dwH_AB, kAB, dw_BC, dwH_BC, kBC, kAC)
],
wiz_combo_data = [
MODEL_R2EFF,
@@ -832,7 +834,9 @@
MODEL_MP05,
MODEL_NS_R1RHO_2SITE,
MODEL_MQ_CR72,
- MODEL_MMQ_2SITE
+ MODEL_MMQ_2SITE,
+ MODEL_NS_MMQ_3SITE_LINEAR,
+ MODEL_NS_MMQ_3SITE
],
wiz_read_only = True
)
@@ -872,6 +876,8 @@
uf.desc[-1].add_paragraph("The currently supported models are:")
uf.desc[-1].add_item_list_element("'%s'" % MODEL_MQ_CR72, "The the Carver
and Richards (1972) 2-site model for most time scales expanded for MQ CPMG
data by Korzhnev et al., 2004, whereby the simplification R20A = R20B is
assumed. Its parameters are {R20, ..., pA, dw, dwH, kex}.")
uf.desc[-1].add_item_list_element("'%s'" % MODEL_MMQ_2SITE, "The numerical
solution for the 2-site Bloch-McConnell equations for combined
proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG data whereby the simplification
R20A = R20B is assumed. Its parameters are {R20, ..., pA, dw, dwH, kex}.")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_MMQ_3SITE_LINEAR, "The
numerical solution for the 3-site Bloch-McConnell equations linearised with
kAC = kCA = 0 for combined proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG data
whereby the simplification R20A = R20B = R20C is assumed. Its parameters are
{R20, ..., pA, dw(AB), dwH(AB), kex(AB), pB, dw(BC), dwH(BC), kex(BC)}.")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_MMQ_3SITE, "The
numerical solution for the 3-site Bloch-McConnell equations for combined
proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG data whereby the simplification
R20A = R20B = R20C is assumed. Its parameters are {R20, ..., pA, dw(AB),
dwH(AB), kex(AB), pB, dw(BC), dwH(BC), kex(BC), kex(AC)}.")
# Prompt examples.
uf.desc.append(Desc_container("Prompt examples"))
uf.desc[-1].add_paragraph("To pick the 2-site fast exchange model for all
selected spins, type one of:")
r21739 - /trunk/user_functions/relax_disp.py