Author: tlinnet
Date: Wed May 21 17:43:49 2014
New Revision: 23311
URL: http://svn.gna.org/viewcvs/relax?rev=23311&view=rev
Log:
Modified cpmg_synthetic script to first create all time structures before
doing back-calculation.
bug #22017: (https://gna.org/bugs/index.php?22017) LinAlgError, for all
numerical CPMG models.
The numerical models need all time points which are defined in setup, to
be present
when calculating.
Modified:
trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
Modified:
trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py?rev=23311&r1=23310&r2=23311&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
(original)
+++ trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
Wed May 21 17:43:49 2014
@@ -380,8 +380,8 @@
after = getattr(cur_spin, mo_param)
print(cur_spin.model, res_name, cur_spin_id, mo_param, before)
-## Now doing the back calculation of R2eff values.
-# First loop over the frequencies.
+####### Now doing the back calculation of R2eff values.
+# First create fake data and read it in.
for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
exp_id = exp_ids[mi]
exp = exps[mi]
@@ -409,10 +409,24 @@
# This is a trick, or else relax complains.
relax_disp.r2eff_read_spin(id=exp_id, spin_id=cur_spin_id,
file=file_name, dir=ds.tmpdir, disp_point_col=1, data_col=2, error_col=3)
+
+# Now back-calculate.
+for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
+ exp_id = exp_ids[mi]
+ exp = exps[mi]
+ sfrq, time_T2, ncycs, r2eff_errs = exp
+
+ # Then loop over the spins.
+ for res_name, res_num, spin_name, params in cur_spins:
+ cur_spin_id = ":%i@%s"%(res_num, spin_name)
+ cur_spin = return_spin(cur_spin_id)
+
### Now back calculate values from parameters, and stuff R2eff it
back.
print("Generating data with MODEL:%s, for spin
id:%s"%(model_create, cur_spin_id))
r2effs = optimisation.back_calc_r2eff(spin=cur_spin,
spin_id=cur_spin_id)
+ # Define file name
+ file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#',
'_').replace(':', '_').replace('@', '_'))
file = open_write_file(file_name=file_name, dir=ds.resdir,
force=True)
## Loop over the R2eff structure
# Loop over the points.
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