Author: tlinnet
Date: Thu Sep 18 18:04:46 2014
New Revision: 25902
URL: http://svn.gna.org/viewcvs/relax?rev=25902&view=rev
Log:
Added more check of methods to the systemtest Relax_disp.test_repeat_cpmg().
This actually shows, that user function relax_disp.r20_from_min_r2eff maybe
is broken.
Task #7826 (https://gna.org/task/index.php?7826): Write an python class for
the repeated analysis of dispersion data.
Modified:
trunk/test_suite/system_tests/relax_disp.py
Modified: trunk/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=25902&r1=25901&r2=25902&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Thu Sep 18 18:04:46 2014
@@ -6048,7 +6048,7 @@
# Try plot some R2eff statistics.
- if True:
+ if False:
# Collect r2eff values.
selections = [None, ':2,3']
for selection in selections:
@@ -6075,37 +6075,77 @@
for i, data_i in enumerate(data):
print(i, data_i)
- # Do minimisation
- if False:
- # Deselect all spins.
- #self.interpreter.spin.display()
- RDR.deselect_all(methods=methods, model='setup',
model_from=MODEL_R2EFF, analysis='grid setup', analysis_from='int',
list_glob_ini=[128, 126])
- #self.interpreter.spin.display()
+ # Do minimisation.
+ if True:
+ methods = ['FT', 'MDD']
+ # Now calculate R2eff.
+ RDR.calc_r2eff(methods=methods, list_glob_ini=[128, 126])
+
- # Select spins.
- RDR.select_spin(spin_id=':2,3', methods=methods, model='setup',
analysis='grid setup', list_glob_ini=[128, 126])
- #self.interpreter.spin.display()
-
- # Set R20 from min R2eff in preparation for Grid search.
- RDR.r20_from_min_r2eff(methods=methods, model=MODEL_CR72,
model_from='setup', analysis='grid setup', list_glob_ini=[128, 126])
-
- # Set kex for Grid search.
- RDR.value_set(methods=methods, val=1000., param='kex',
model=MODEL_CR72, analysis='grid setup', list_glob_ini=[128, 126], force=True)
- # Get pipe and print.
- #test_pipe_name = RDR.name_pipe(method='FT', model=MODEL_CR72,
analysis='grid setup', glob_ini='128')
- #RDR.spin_display_params(pipe_name=test_pipe_name)
-
- # Do Grid search.
- RDR.minimise_grid_search(inc=11, methods=methods,
model=MODEL_CR72, analysis='grid', analysis_from='grid setup',
list_glob_ini=[128, 126])
- # Get pipe and print.
- test_pipe_name = RDR.name_pipe(method='FT', model=MODEL_CR72,
analysis='grid', glob_ini='128')
- RDR.spin_display_params(pipe_name=test_pipe_name)
-
- # Minimise
- RDR.minimise_execute(methods=methods, model=MODEL_CR72,
analysis='min', analysis_from='grid', list_glob_ini=[128, 126])
- # Get pipe and print.
- test_pipe_name = RDR.name_pipe(method='FT', model=MODEL_CR72,
analysis='min', glob_ini='128')
- RDR.spin_display_params(pipe_name=test_pipe_name)
+ min_methods = [['FT'], ['MDD']]
+ min_list_glob_ini = [[128], range(126, 130, 2)[::-1]]
+
+ #min_methods = [['FT']]
+ #min_list_glob_ini = [[128]]
+ selection = ':2,3'
+
+ for i, methods in enumerate(min_methods):
+ list_glob_ini = min_list_glob_ini[i]
+
+ method = methods[0]
+ glob_ini = list_glob_ini[0]
+
+ if True:
+ # First get data.
+ if True:
+ # First load all data.
+ RDR.calc_r2eff(methods=methods,
list_glob_ini=list_glob_ini)
+
+ # Then select spins.
+ if True:
+ # Deselect all spins.
+ #RDR.deselect_all(methods=methods, model='setup',
model_from=MODEL_R2EFF, analysis='grid_setup', analysis_from='int',
list_glob_ini=list_glob_ini)
+ RDR.deselect_all(methods=methods, model='setup',
model_from=MODEL_R2EFF, analysis='grid_setup', analysis_from='int',
list_glob_ini=list_glob_ini, force=True)
+
+ #RDR.select_spin(spin_id=selection, methods=methods,
model='setup', analysis='grid_setup', list_glob_ini=list_glob_ini)
+ RDR.select_spin(spin_id=selection, methods=methods,
model='setup', analysis='grid_setup', list_glob_ini=list_glob_ini, force=True)
+
+ # Then preset values.
+ if True:
+ # Set k_AB for Grid search.
+ #RDR.value_set(methods=methods, val=1000.,
param='kex', model=MODEL_CR72, model_from='setup', analysis='grid_setup',
list_glob_ini=list_glob_ini)
+ RDR.value_set(methods=methods, val=1000.,
param='kex', model=MODEL_CR72, model_from='setup', analysis='grid_setup',
list_glob_ini=list_glob_ini, force=True)
+ RDR.value_set(methods=methods, val=0.95, param='pA',
model=MODEL_CR72, model_from='setup', analysis='grid_setup',
list_glob_ini=list_glob_ini, force=True)
+
+ # Then set R20
+ if True:
+ # Set R20 from min R2eff in preparation for Grid
search.
+ #RDR.r20_from_min_r2eff(methods=methods,
model=MODEL_CR72, analysis='grid_setup', list_glob_ini=list_glob_ini)
+ RDR.r20_from_min_r2eff(methods=methods,
model=MODEL_CR72, analysis='grid_setup', list_glob_ini=list_glob_ini,
force=True)
+
+ # Check and print parameters.
+ if False:
+ # Print for pipe name
+ test_pipe_name = RDR.name_pipe(method=method,
model=MODEL_CR72, analysis='grid_setup', glob_ini=glob_ini)
+ RDR.spin_display_params(pipe_name=test_pipe_name)
+
+ # Then Grid search.
+ if False:
+ # Do Grid search.
+ #RDR.minimise_grid_search(inc=200, verbosity=1,
methods=methods, model=MODEL_CR72, analysis='grid',
analysis_from='grid_setup', list_glob_ini=list_glob_ini)
+ RDR.minimise_grid_search(inc=200, verbosity=1,
methods=methods, model=MODEL_CR72, analysis='grid',
analysis_from='grid_setup', list_glob_ini=list_glob_ini, force=True)
+
+ # Then cluster spins.
+ if False:
+ #RDR.cluster_spins(spin_id=selection,
methods=methods, model=MODEL_CR72, analysis='grid',
list_glob_ini=list_glob_ini)
+ RDR.cluster_spins(spin_id=selection,
methods=methods, model=MODEL_CR72, analysis='grid',
list_glob_ini=list_glob_ini, force=True)
+
+ # Then Minimise.
+ if False:
+ # Minimise
+ #RDR.opt_max_iterations = int(1e2)
+ RDR.minimise_execute(methods=methods, model=MODEL_CR72,
analysis='min', analysis_from='grid', list_glob_ini=list_glob_ini, force=True)
+ #RDR.minimise_execute(methods=methods, model=MODEL_CR72,
analysis='min', analysis_from='grid', list_glob_ini=list_glob_ini,
force=False)
# Print the pipes.
#display(sort=True, rev=True)
r25902 - /trunk/test_suite/system_tests/relax_disp.py