Author: tlinnet
Date: Tue Aug 5 13:52:29 2014
New Revision: 24953
URL: http://svn.gna.org/viewcvs/relax?rev=24953&view=rev
Log:
Re-arranged the writing out of parameters in auto_analysis of relax_disp.
This is to prevent writing out all possible parameters in the final round,
if any of those parameters have not been tested.
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
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=24953&r1=24952&r2=24953&view=diff
==============================================================================
--- branches/R1_fitting/auto_analyses/relax_disp.py (original)
+++ branches/R1_fitting/auto_analyses/relax_disp.py Tue Aug 5 13:52:29
2014
@@ -621,15 +621,15 @@
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r2a', file='r20a.agr', dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r2b', file='r20b.agr', dir=path, force=True)
- # The R1rho0 parameter.
- if has_r1rho_exp_type() and model in [None] + MODEL_LIST_R1RHO:
- self.interpreter.value.write(param='r2', file='r1rho0.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r2', file='r1rho0.agr', dir=path, force=True)
-
- # The R1_fit parameter.
- if has_r1rho_exp_type() and model in [None] +
MODEL_LIST_R1RHO_FIT_R1:
- 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)
+ # For R1ho models.
+ if has_r1rho_exp_type():
+ # The R1_fit parameter.
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='r1_fit')
+
+ # The R1rho0 parameter.
+ if model in [None] + MODEL_LIST_R1RHO:
+ self.interpreter.value.write(param='r2', file='r1rho0.out',
dir=path, force=True)
+ self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r2', file='r1rho0.agr', dir=path, force=True)
# The pA and pB parameters.
self.write_results_test(path=path, model=model,
models_tested=models_tested, param='pA')
@@ -646,56 +646,34 @@
self.write_results_test(path=path, model=model,
models_tested=models_tested, param='phi_ex_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]:
- self.interpreter.value.write(param='dw', file='dw.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dw', file='dw.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]:
- self.interpreter.value.write(param='dw_AB', file='dw_AB.out',
dir=path, force=True)
- self.interpreter.value.write(param='dw_BC', file='dw_BC.out',
dir=path, force=True)
- self.interpreter.value.write(param='dw_AC', file='dw_AC.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dw_AB', file='dw_AB.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dw_BC', file='dw_BC.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dw_AC', file='dw_AC.agr', dir=path, force=True)
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dw')
+
+ # The dw_AB, dw_BC and dw_AC parameter.
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dw_AB')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dw_BC')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dw_AC')
# The dwH parameter.
- if model in [None, MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE]:
- self.interpreter.value.write(param='dwH', file='dwH.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dwH', file='dwH.agr', dir=path, force=True)
- if model in [MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR]:
- self.interpreter.value.write(param='dwH_AB', file='dwH_AB.out',
dir=path, force=True)
- self.interpreter.value.write(param='dwH_BC', file='dwH_BC.out',
dir=path, force=True)
- self.interpreter.value.write(param='dwH_AC', file='dwH_AC.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dwH_AB', file='dwH_AB.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dwH_BC', file='dwH_BC.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dwH_AC', file='dwH_AC.agr', dir=path, force=True)
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dwH')
+
+ # The dwH_AB, dwH_BC and dwH_AC parameter.
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dwH_AB')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dwH_BC')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='dwH_AC')
# The k_AB, kex and tex parameters.
- if model in [None, MODEL_LM63, MODEL_B14, MODEL_B14_FULL,
MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_M61, MODEL_DPL94, 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]:
- self.interpreter.value.write(param='k_AB', file='k_AB.out',
dir=path, force=True)
- self.interpreter.value.write(param='kex', file='kex.out',
dir=path, force=True)
- self.interpreter.value.write(param='tex', file='tex.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='k_AB', file='k_AB.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='kex', file='kex.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='tex', file='tex.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]:
- self.interpreter.value.write(param='kex_AB', file='kex_AB.out',
dir=path, force=True)
- self.interpreter.value.write(param='kex_BC', file='kex_BC.out',
dir=path, force=True)
- self.interpreter.value.write(param='kex_AC', file='kex_AC.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='kex_AB', file='kex_AB.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='kex_BC', file='kex_BC.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='kex_AC', file='kex_AC.agr', dir=path, force=True)
-
- # The k_AB parameter.
- if model in [None, MODEL_TSMFK01]:
- self.interpreter.value.write(param='k_AB', file='k_AB.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='k_AB', file='k_AB.agr', dir=path, force=True)
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='k_AB')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='kex')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='tex')
+
+ # The kex_AB, kex_BC, kex_AC parameters.
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='kex_AB')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='kex_BC')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='kex_AC')
# The kB and kC parameters.
- if model in [None, MODEL_LM63_3SITE]:
- self.interpreter.value.write(param='kB', file='kB.out',
dir=path, force=True)
- self.interpreter.value.write(param='kC', file='kC.out',
dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='kB', file='kB.agr', dir=path, force=True)
- self.interpreter.grace.write(x_data_type='res_num',
y_data_type='kC', file='kC.agr', dir=path, force=True)
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='kB')
+ self.write_results_test(path=path, model=model,
models_tested=models_tested, param='kC')
# Minimisation statistics.
if not (model == 'R2eff' and has_fixed_time_exp_type()):
r24953 - /branches/R1_fitting/auto_analyses/relax_disp.py