Author: bugman
Date: Mon Dec 9 11:23:07 2013
New Revision: 21887
URL: http://svn.gna.org/viewcvs/relax?rev=21887&view=rev
Log:
Added the 'NS R1rho 3-site' models to the relax_disp.select_model user
function frontend.
This is for the 'NS R1rho 3-site' and 'NS R1rho 3-site linear' 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=21887&r1=21886&r2=21887&view=diff
==============================================================================
--- trunk/user_functions/relax_disp.py (original)
+++ trunk/user_functions/relax_disp.py Mon Dec 9 11:23:07 2013
@@ -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_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_R2EFF, 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_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.setup import relax_disp_obj
from user_functions.data import Uf_info; uf_info = Uf_info()
from user_functions.objects import Desc_container
@@ -817,6 +817,8 @@
"%s: {%s, ..., pA, %s, %s}" % (MODEL_TAP03, r1rho_prime, dw, kex),
"%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, pB, %s, %s}" %
(MODEL_NS_R1RHO_3SITE_LINEAR, r2, dw_AB, kAB, dw_BC, kBC),
+ "%s: {%s, ..., pA, %s, %s, pB, %s, %s, %s}" % (MODEL_NS_R1RHO_3SITE,
r2, dw_AB, kAB, dw_BC, kBC, kAC),
"%s: {%s, ..., pA, %s, %s, %s}" % (MODEL_MMQ_CR72, r2, dw, dwH, kex),
"%s: {%s, ..., pA, %s, %s, %s}" % (MODEL_NS_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),
@@ -843,6 +845,8 @@
MODEL_TAP03,
MODEL_MP05,
MODEL_NS_R1RHO_2SITE,
+ MODEL_NS_R1RHO_3SITE_LINEAR,
+ MODEL_NS_R1RHO_3SITE,
MODEL_MMQ_CR72,
MODEL_NS_MMQ_2SITE,
MODEL_NS_MMQ_3SITE_LINEAR,
@@ -880,7 +884,9 @@
uf.desc[-1].add_item_list_element("'%s'" % MODEL_TAP03, "The Trott, Abergel
and Palmer (2003) off-resonance 2-site equation for all time scales with
parameters {R1rho', ..., pA, dw, kex}.")
uf.desc[-1].add_item_list_element("'%s'" % MODEL_MP05, "The Miloushev and
Palmer (2005) 2-site off-resonance equation for all time scales with
parameters {R1rho', ..., pA, dw, kex}.")
uf.desc[-1].add_paragraph("The currently supported numeric models are:")
-uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_R1RHO_2SITE, "The
numerical solution for the 2-site Bloch-McConnell equations using 3D
magnetisation vectors. Its parameters are {R1rho', ..., pA, dw, kex}.")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_R1RHO_2SITE, "The
numerical solution for the 2-site Bloch-McConnell equations using 3D
magnetisation vectors whereby the simplification R20A = R20B = R20C is
assumed and linearised with kAC = kCA = 0. Its parameters are {R1rho', ...,
pA, dw(AB), kex(AB), pB, dw(BC), kex(BC)}.")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_R1RHO_3SITE_LINEAR, "The
numerical solution for the 3-site Bloch-McConnell equations using 3D
magnetisation vectors whereby the simplification R20A = R20B = R20C is
assumed. Its parameters are {R1rho', ..., pA, dw, kex}.")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_R1RHO_3SITE, "The
numerical solution for the 3-site Bloch-McConnell equations using 3D
magnetisation vectors. Its parameters are {R1rho', ..., pA, dw(AB), kex(AB),
pB, dw(BC), kex(BC), kex(AC)}.")
# MQ CPMG-type data.
uf.desc.append(Desc_container('The MQ CPMG-type experiments'))
uf.desc[-1].add_paragraph("The currently supported models are:")
r21887 - /trunk/user_functions/relax_disp.py