Author: bugman
Date: Thu Sep 4 15:17:56 2014
New Revision: 25623
URL: http://svn.gna.org/viewcvs/relax?rev=25623&view=rev
Log:
Updated the dispersion model profiling scripts to handle new relax versions.
The relaxation time data structure is now being set up differently if relax
3.2.3 or earlier
versions are being used compared to the trunk or new versions. This allows the
scripts to run on
all relax versions.
Modified:
trunk/test_suite/shared_data/dispersion/profiling/base.py
trunk/test_suite/shared_data/dispersion/profiling/profiling_it99.py
Modified: trunk/test_suite/shared_data/dispersion/profiling/base.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/profiling/base.py?rev=25623&r1=25622&r2=25623&view=diff
==============================================================================
--- trunk/test_suite/shared_data/dispersion/profiling/base.py (original)
+++ trunk/test_suite/shared_data/dispersion/profiling/base.py Thu Sep 4
15:17:56 2014
@@ -57,6 +57,7 @@
from compat_profiling import g1H, g15N
from target_functions.relax_disp import Dispersion
from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_MQ,
EXP_TYPE_CPMG_SQ
+from version import version
# Module variables.
@@ -244,8 +245,21 @@
chemical_shifts, offsets, tilt_angles, Delta_omega, w_eff =
self.return_offset_data()
r1 = ones([self.num_spins, self.fields.shape[0]])
+ # relax version compatibility.
+ self.relax_times_compat = self.relax_times
+ if version == 'repository checkout' or version_comparison(version,
'3.2.3') <= 0:
+ self.relax_times_compat = []
+ for ei in range(len(self.exp_type)):
+ self.relax_times_compat.append([])
+ for mi in range(len(self.fields)):
+ self.relax_times_compat[ei].append([])
+ for oi in range(len(self.offsets)):
+ self.relax_times_compat[ei][mi].append([])
+ for di in range(len(self.points[mi])):
+
self.relax_times_compat[ei][mi][oi].append(self.relax_times.tolist())
+
# Init the Dispersion class.
- self.model = Dispersion(model=self.model, num_params=None,
num_spins=self.num_spins, num_frq=len(self.fields), exp_types=exp_types,
values=values, errors=errors, missing=missing, frqs=frqs, frqs_H=frqs_H,
cpmg_frqs=cpmg_frqs, spin_lock_nu1=spin_lock_nu1,
chemical_shifts=chemical_shifts, offset=offsets, tilt_angles=tilt_angles,
r1=r1, relax_times=relax_times, scaling_matrix=None)
+ self.model = Dispersion(model=self.model, num_params=None,
num_spins=self.num_spins, num_frq=len(self.fields), exp_types=exp_types,
values=values, errors=errors, missing=missing, frqs=frqs, frqs_H=frqs_H,
cpmg_frqs=cpmg_frqs, spin_lock_nu1=spin_lock_nu1,
chemical_shifts=chemical_shifts, offset=offsets, tilt_angles=tilt_angles,
r1=r1, relax_times=self.relax_times_compat, scaling_matrix=None)
def return_offset_data(self):
Modified: trunk/test_suite/shared_data/dispersion/profiling/profiling_it99.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/profiling/profiling_it99.py?rev=25623&r1=25622&r2=25623&view=diff
==============================================================================
--- trunk/test_suite/shared_data/dispersion/profiling/profiling_it99.py
(original)
+++ trunk/test_suite/shared_data/dispersion/profiling/profiling_it99.py Thu Sep
4 15:17:56 2014
@@ -31,7 +31,7 @@
# Setup.
SINGLE = Profile(exp_type=[EXP_TYPE_CPMG_SQ], num_spins=NUM_SPINS_SINGLE,
model=MODEL_IT99, r2=5.0, dw=3.0, pA=0.9, tex=1/1000.0, spins_params=['r2',
'dw', 'pA', 'tex'])
num_spins = NUM_SPINS_CLUSTER
-if version_comparison(version, '3.2.2') != 1:
+if version != 'repository checkout' and version_comparison(version, '3.2.2')
!= 1:
num_spins = NUM_SPINS_SINGLE
print("WARNING: Cluster of only 1 spin analysis, since v. 3.2.2 had a bug
with clustering analysis.")
CLUSTER = Profile(exp_type=[EXP_TYPE_CPMG_SQ], num_spins=num_spins,
model=MODEL_IT99, r2=5.0, dw=3.0, pA=0.9, tex=1/1000.0, spins_params=['r2',
'dw', 'pA', 'tex'])
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