Author: tlinnet
Date: Tue Aug 5 13:52:18 2014
New Revision: 24947
URL: http://svn.gna.org/viewcvs/relax?rev=24947&view=rev
Log:
Made list of models which fit pA or pA and pB.
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/auto_analyses/relax_disp.py
branches/R1_fitting/specific_analyses/relax_disp/variables.py
Modified: branches/R1_fitting/auto_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/auto_analyses/relax_disp.py?rev=24947&r1=24946&r2=24947&view=diff
==============================================================================
--- branches/R1_fitting/auto_analyses/relax_disp.py (original)
+++ branches/R1_fitting/auto_analyses/relax_disp.py Tue Aug 5 13:52:18
2014
@@ -38,7 +38,7 @@
from prompt.interpreter import Interpreter
from specific_analyses.relax_disp.data import has_exponential_exp_type,
has_cpmg_exp_type, has_fixed_time_exp_type, has_r1rho_exp_type, loop_frq
from specific_analyses.relax_disp.data import INTERPOLATE_DISP,
INTERPOLATE_OFFSET, X_AXIS_DISP, X_AXIS_W_EFF, X_AXIS_THETA, Y_AXIS_R2_R1RHO,
Y_AXIS_R2_EFF
-from specific_analyses.relax_disp.variables import MODEL_B14,
MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99,
MODEL_LIST_ANALYTIC, MODEL_LIST_NUMERIC, MODEL_LIST_R1RHO,
MODEL_LIST_R1RHO_FIT_R1, MODEL_LIST_R1RHO_FULL, MODEL_LM63, MODEL_LM63_3SITE,
MODEL_M61, MODEL_M61B, MODEL_MP05, MODEL_MMQ_CR72, 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_PARAMS, MODEL_R2EFF,
MODEL_TAP03, MODEL_TP02, MODEL_TSMFK01, PARAMS_R20
+from specific_analyses.relax_disp.variables import MODEL_B14,
MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99,
MODEL_LIST_ANALYTIC, MODEL_LIST_NUMERIC, MODEL_LIST_R1RHO,
MODEL_LIST_R1RHO_FIT_R1, MODEL_LIST_R1RHO_FULL, MODEL_LM63, MODEL_LM63_3SITE,
MODEL_M61, MODEL_M61B, MODEL_MP05, MODEL_MMQ_CR72, 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_PARAMS,
MODEL_PARAM_PA, MODEL_PARAM_PB, MODEL_R2EFF, MODEL_TAP03, MODEL_TP02,
MODEL_TSMFK01, PARAMS_R20
from status import Status; status = Status()
@@ -619,13 +619,15 @@
self.interpreter.value.write(param='r1_fit', file='r1_fit.out',
dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r1_fit', file='r1_fit.agr', dir=path, force=True)
- # The pA, pB, and pC parameters.
- if model in [None, MODEL_B14, MODEL_B14_FULL, MODEL_CR72,
MODEL_CR72_FULL, MODEL_IT99, MODEL_M61B, MODEL_MMQ_CR72,
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, MODEL_NS_MMQ_2SITE, MODEL_NS_R1RHO_2SITE,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_TP02, MODEL_TAP03,
MODEL_MP05, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR]:
+ # The pA and pB parameters.
+ if model in [None] + MODEL_PARAM_PA:
self.interpreter.value.write(param='pA', file='pA.out',
dir=path, force=True)
self.interpreter.value.write(param='pB', file='pB.out',
dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='pA', file='pA.agr', dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='pB', file='pB.agr', dir=path, force=True)
- if model in [MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]:
+
+ # The pC parameter.
+ if model in [None] + MODEL_PARAM_PB:
self.interpreter.value.write(param='pC', file='pC.out',
dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='pC', file='pC.agr', dir=path, force=True)
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=24947&r1=24946&r2=24947&view=diff
==============================================================================
--- branches/R1_fitting/specific_analyses/relax_disp/variables.py
(original)
+++ branches/R1_fitting/specific_analyses/relax_disp/variables.py Tue
Aug 5 13:52:18 2014
@@ -235,6 +235,12 @@
"""The list of all numeric models."""
# The model lists dependent on parameter.
+MODEL_PARAM_PA = [MODEL_B14, MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL,
MODEL_IT99, MODEL_M61B, MODEL_MP05, MODEL_MMQ_CR72, 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_TAP03, MODEL_TP02]
+"""Models using pA"""
+
+MODEL_PARAM_PB = [MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]
+"""Models using pB"""
+
MODEL_PARAM_INV_RELAX_TIMES = [MODEL_B14, MODEL_B14_FULL, MODEL_MMQ_CR72,
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]
"""The inverted relaxation delay"""
r24947 - in /branches/R1_fitting: auto_analyses/relax_disp.py specific_analyses/relax_disp/variables.py