Author: semor
Date: Fri Jan 11 16:56:42 2008
New Revision: 4645
URL: http://svn.gna.org/viewcvs/relax?rev=4645&view=rev
Log:
Continued the shifting of the consistency tests code to the new relax
design started at r4583.
This fixes some of what was pointed out by Edward d'Auvergne in a post at:
https://mail.gna.org/public/relax-devel/2008-01/msg00029.html (Message-id:
<7f080ed10801100327y7d139901sa1397f8f6b366315@xxxxxxxxxxxxxx>)
Much work is, however, still needed...
Modified:
branches/consistency_tests_1.3/specific_fns/consistency_tests.py
Modified: branches/consistency_tests_1.3/specific_fns/consistency_tests.py
URL:
http://svn.gna.org/viewcvs/relax/branches/consistency_tests_1.3/specific_fns/consistency_tests.py?rev=4645&r1=4644&r2=4645&view=diff
==============================================================================
--- branches/consistency_tests_1.3/specific_fns/consistency_tests.py
(original)
+++ branches/consistency_tests_1.3/specific_fns/consistency_tests.py Fri
Jan 11 16:56:42 2008
@@ -38,19 +38,15 @@
"""Class containing functions specific to consistency testing."""
- def calculate(self, verbosity=1, sim_spin=None):
+ def calculate(self, verbosity=1, sim_index=None):
"""Calculation of the consistency functions."""
# Alias the current data pipe.
cdp = relax_data_store[relax_data_store.current_pipe]
# Test if the frequency has been set.
- if not hasattr(cdp, 'ct_frq') or not
relax_data_store.ct_frq.has_key(self.run) or
type(relax_data_store.ct_frq[self.run]) != float:
- raise RelaxError, "The frequency for the run " + `self.run` +
" has not been set up."
-
- # Test if the nucleus type has been set.
- if not hasattr(cdp, 'gx'):
- raise RelaxNucleusError
+ if not hasattr(cdp, 'ct_frq') or type(cdp.ct_frq) != float:
+ raise RelaxError, "The frequency has not been set up."
# Test if the sequence data is loaded.
if not relax_data_store.res.has_key(self.run):
@@ -58,24 +54,25 @@
# Test if the CSA, bond length, angle Theta and correlation time
values have been set.
for spin in spin_loop(spin_id):
+
# Skip unselected spins.
if not spin.select:
continue
# CSA value.
- if not hasattr(relax_data_store.res[self.run][i], 'csa') or
relax_data_store.res[self.run][i].csa == None:
+ if not hasattr(spin, 'csa') or spin.csa == None:
raise RelaxNoValueError, "CSA"
# Bond length value.
- if not hasattr(cdp, 'r') or
relax_data_store.res[self.run][i].r == None:
+ if not hasattr(spin, 'r') or spin.r == None:
raise RelaxNoValueError, "bond length"
# Angle Theta
- if not hasattr(cdp, 'orientation') or
relax_data_store.res[self.run][i].orientation == None:
+ if not hasattr(spin, 'orientation') or spin.orientation ==
None:
raise RelaxNoValueError, "angle Theta"
# Correlation time
- if not hasattr(cdp, 'tc') or
relax_data_store.res[self.run][i].tc == None:
+ if not hasattr(spin, 'tc') or spin.tc == None:
raise RelaxNoValueError, "correlation time"
# Frequency index.
@@ -83,7 +80,7 @@
raise RelaxError, "No relaxation data corresponding to the
frequency " + `relax_data_store.ct_frq[self.run]` + " has been loaded."
# Consistency testing.
- for i in xrange(len(cdp)):
+ for spin in spin_loop(spin_id):
# Reassign data structure.
data = cdp
@@ -134,16 +131,16 @@
# Initialise the function to calculate.
self.ct = Consistency(frq=relax_data_store.ct_frq[self.run],
gx=relax_data_store.gx, gh=relax_data_store.gh, mu0=relax_data_store.mu0,
h_bar=relax_data_store.h_bar)
- # Calculate the spectral density values.
+ # Calculate the consistency tests values.
j0, f_eta, f_r2 = self.ct.func(orientation=data.orientation,
tc=data.tc, r=data.r, csa=data.csa, r1=r1, r2=r2, noe=noe)
- # Reduced spectral density values.
+ # Consistency tests values.
if sim_index == None:
data.j0 = j0
data.f_eta = f_eta
data.f_r2 = f_r2
- # Monte Carlo simulated reduced spectral density values.
+ # Monte Carlo simulated consistency tests values.
else:
# Initialise the simulation data structures.
self.data_init(data, sim=1)
@@ -152,7 +149,7 @@
data.f_eta_sim = []
data.f_r2_sim = []
- # Reduced spectral density values.
+ # Consistency tests values.
data.j0_sim.append(j0)
data.f_eta_sim.append(f_eta)
data.f_r2_sim.append(f_r2)
@@ -212,7 +209,7 @@
names.append('orientation')
names.append('tc')
- # Spectral density values.
+ # Consistency tests values.
names.append('j0')
names.append('f_eta')
names.append('f_r2')
_______________________________________________
relax (http://nmr-relax.com)
This is the relax-commits mailing list
relax-commits@xxxxxxx
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits