Author: tlinnet
Date: Tue May 6 17:26:51 2014
New Revision: 23017
URL: http://svn.gna.org/viewcvs/relax?rev=23017&view=rev
Log:
Added B14_FULL to relax_disp.select_model user function front end.
Added the model, its description, the equations for the analytic models, and
all references to the relax_disp.select_model user function front end.
sr #3154: (https://gna.org/support/?3154) Implementation of Baldwin (2014)
B14 model - 2-site exact solution model for all time scales.
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=23017&r1=23016&r2=23017&view=diff
==============================================================================
--- trunk/user_functions/relax_disp.py (original)
+++ trunk/user_functions/relax_disp.py Tue May 6 17:26:51 2014
@@ -43,7 +43,7 @@
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_B14,
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.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_B14,
MODEL_B14_FULL, 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.relax_disp import uf as relax_disp_uf
from user_functions.data import Uf_info; uf_info = Uf_info()
from user_functions.objects import Desc_container
@@ -813,7 +813,8 @@
"%s: {%s, %s, ..., pA, %s, %s}" % (MODEL_CR72_FULL, r2a, r2b, dw,
kex),
"%s: {%s, ..., pA, %s, %s}" % (MODEL_IT99, r2, dw, kex),
"%s: {%s, ..., %s, k_AB}" % (MODEL_TSMFK01, r2a, dw),
- "%s: {%s, %s, ..., pA, %s, %s}" % (MODEL_B14, r2a, r2b, dw, kex),
+ "%s: {%s, ..., pA, %s, %s}" % (MODEL_B14, r2, dw, kex),
+ "%s: {%s, %s, ..., pA, %s, %s}" % (MODEL_B14_FULL, r2a, r2b, dw,
kex),
"%s: {%s, ..., pA, %s, %s}" % (MODEL_NS_CPMG_2SITE_3D, r2, dw, kex),
"%s: {%s, %s, ..., pA, %s, %s}" % (MODEL_NS_CPMG_2SITE_3D_FULL, r2a,
r2b, dw, kex),
"%s: {%s, ..., pA, %s, %s}" % (MODEL_NS_CPMG_2SITE_STAR, r2, dw,
kex),
@@ -843,6 +844,7 @@
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,
@@ -878,7 +880,8 @@
uf.desc[-1].add_item_list_element("'%s'" % MODEL_CR72_FULL, "The full Carver
and Richards (1972) 2-site equation for most time scales with parameters
{R20A, R20B, ..., pA, dw, kex},")
uf.desc[-1].add_item_list_element("'%s'" % MODEL_IT99, "The Ishima and
Torchia (1999) 2-site model for all time scales with pA >> pB and with
parameters {R20, ..., pA, dw, kex},")
uf.desc[-1].add_item_list_element("'%s'" % MODEL_TSMFK01, "The Tollinger,
Kay et al. (2001) 2-site very-slow exchange model, range of microsecond to
second time scale. Applicable in the limit of slow exchange, when
|R20A-R20B| << k_AB,kB << 1/tau_CP. R20A is the transverse relaxation rate
of site A in the absence of exchange. 2*tau_CP is is the time between
successive 180 deg. pulses. The parameters are {R20A, ..., dw, k_AB}.")
-uf.desc[-1].add_item_list_element("'%s'" % MODEL_B14, "The Baldwin (2014)
2-site exact solution model for all time scales with parameters {R20A, R20B,
..., pA, dw, kex},")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_B14, "The Baldwin (2014)
2-site exact solution model for all time scales, whereby the simplification
R20A = R20B is assumed. The parameters are {R20, ..., pA, dw, kex},")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_B14_FULL, "The Baldwin
(2014) 2-site exact solution model for all time scales with parameters {R20A,
R20B, ..., pA, dw, kex},")
uf.desc[-1].add_paragraph("The currently supported numeric models are:")
uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_CPMG_2SITE_3D, "The
reduced numerical solution for the 2-site Bloch-McConnell equations using 3D
magnetisation vectors whereby the simplification R20A = R20B is assumed. Its
parameters are {R20, ..., pA, dw, kex},")
uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_CPMG_2SITE_3D_FULL, "The
full numerical solution for the 2-site Bloch-McConnell equations using 3D
magnetisation vectors. Its parameters are {R20A, R20B, ..., pA, dw, kex},")
r23017 - /trunk/user_functions/relax_disp.py