Author: tlinnet
Date: Tue Aug 5 13:52:24 2014
New Revision: 24950
URL: http://svn.gna.org/viewcvs/relax?rev=24950&view=rev
Log:
Implemeted models list with phi_ex, phi_ex_B, and phi_ex_C, and added to test
in auto_analyses of relax_disp.
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=24950&r1=24949&r2=24950&view=diff
==============================================================================
--- branches/R1_fitting/auto_analyses/relax_disp.py (original)
+++ branches/R1_fitting/auto_analyses/relax_disp.py Tue Aug 5 13:52:24
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_PARAM_PA, MODEL_PARAM_PB, 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_PARAM_PHIEX, MODEL_PARAM_PHIEX_B_AND_C,
MODEL_R2EFF, MODEL_TAP03, MODEL_TP02, MODEL_TSMFK01, PARAMS_R20
from status import Status; status = Status()
@@ -638,17 +638,12 @@
# The pC parameter.
self.write_results_test(path=path, model=model,
models_tested=models_tested, param='pC', model_param_list=MODEL_PARAM_PB)
- # The Phi_ex parameter.
- if model in [None, MODEL_LM63, MODEL_M61, MODEL_DPL94]:
- self.interpreter.value.write(param='phi_ex', file='phi_ex.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='phi_ex', file='phi_ex.agr', dir=path, force=True)
-
- # The Phi_ex_B nd Phi_ex_C parameters.
- if model in [None, MODEL_LM63_3SITE]:
- self.interpreter.value.write(param='phi_ex_B',
file='phi_ex_B.out', dir=path, force=True)
- self.interpreter.value.write(param='phi_ex_C',
file='phi_ex_C.out', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='phi_ex_B', file='phi_ex_B.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='phi_ex_C', file='phi_ex_C.agr', dir=path, force=True)
+ # The phi_ex parameter.
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='phi_ex',
model_param_list=MODEL_PARAM_PHIEX)
+
+ # The phi_ex_B nd phi_ex_C parameters.
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='phi_ex_B',
model_param_list=MODEL_PARAM_PHIEX_B_AND_C)
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='phi_ex_C',
model_param_list=MODEL_PARAM_PHIEX_B_AND_C)
# The dw parameter.
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_TP02, MODEL_TAP03, MODEL_MP05, MODEL_TSMFK01]:
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=24950&r1=24949&r2=24950&view=diff
==============================================================================
--- branches/R1_fitting/specific_analyses/relax_disp/variables.py
(original)
+++ branches/R1_fitting/specific_analyses/relax_disp/variables.py Tue
Aug 5 13:52:24 2014
@@ -240,6 +240,12 @@
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_PHIEX = [MODEL_DPL94, MODEL_DPL94_FIT_R1, MODEL_LM63, MODEL_M61]
+"""Models using phi_ex."""
+
+MODEL_PARAM_PHIEX_B_AND_C = [MODEL_LM63_3SITE]
+"""Models using phi_ex_B and phi_ex_C."""
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"""
r24950 - in /branches/R1_fitting: auto_analyses/relax_disp.py specific_analyses/relax_disp/variables.py