Hi,
With all your recent changes, some of my comments below may be out of
date so please ignore those.
- Show quoted text -
On Jan 11, 2008 9:14 PM, <sebastien.morin.1@xxxxxxxxx> wrote:
Author: semor
Date: Fri Jan 11 21:14:30 2008
New Revision: 4657
URL: http://svn.gna.org/viewcvs/relax?rev=4657&view=rev
Log:
Continued the shifting of the consistency tests code to the new relax
design started at r4583.
This commit makes some changes pointed out by Edward d'Auvergne in a post
at:
https://mail.gna.org/public/relax-devel/2008-01/msg00041.html (Message-id:
<7f080ed10801111043g7954a49fic72f433110d4cfbc@xxxxxxxxxxxxxx>)
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=4657&r1=4656&r2=4657&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 21:14:30 2008
@@ -81,17 +81,14 @@
# Consistency testing.
for spin in spin_loop(spin_id):
- # Reassign data structure.
- data = cdp
-
# Skip unselected spins.
if not spin.select:
continue
# Residue specific frequency index.
frq_index = None
- for j in xrange(data.num_frq):
- if data.frq[j] == cdp.ct_frq:
+ for j in xrange(spina.num_frq):
+ if spin.frq[j] == cdp.ct_frq:
There is a typo there.
frq_index = j
if frq_index == None:
continue
@@ -102,57 +99,57 @@
noe = None
# Get the R1, R2, and NOE values corresponding to the set
frequency.
- for j in xrange(data.num_ri):
+ for j in xrange(spin.num_ri):
# R1.
- if data.remap_table[j] == frq_index and data.ri_labels[j]
== 'R1':
+ if spin.remap_table[j] == frq_index and spin.ri_labels[j]
== 'R1':
if sim_index == None:
- r1 = data.relax_data[j]
+ r1 = spin.relax_spin[j]
else:
- r1 = data.relax_sim_data[sim_index][j]
+ r1 = spin.relax_sim_spin[sim_index][j]
This structure should have stayed as relax_sim_data.
# R2.
- if data.remap_table[j] == frq_index and data.ri_labels[j]
== 'R2':
+ if spin.remap_table[j] == frq_index and spin.ri_labels[j]
== 'R2':
if sim_index == None:
- r2 = data.relax_data[j]
+ r2 = spin.relax_spin[j]
else:
- r2 = data.relax_sim_data[sim_index][j]
+ r2 = spin.relax_sim_spin[sim_index][j]
Again the variable should have not been changed.
# NOE.
- if data.remap_table[j] == frq_index and data.ri_labels[j]
== 'NOE':
+ if spin.remap_table[j] == frq_index and spin.ri_labels[j]
== 'NOE':
if sim_index == None:
- noe = data.relax_data[j]
+ noe = spin.relax_spin[j]
else:
- noe = data.relax_sim_data[sim_index][j]
+ noe = spin.relax_sim_spin[sim_index][j]
And again.
- Show quoted text -
# Skip the residue if not all of the three value exist.
if r1 == None or r2 == None or noe == None:
continue
# Initialise the function to calculate.
- self.ct = Consistency(frq=cdp.ct_frq, gx=relax_data_store.gx,
gh=relax_data_store.gh, mu0=relax_data_store.mu0,
h_bar=relax_data_store.h_bar)
+ self.ct = Consistency(frq=cdp.ct_frq, gx=spin.gx, gh=spin.gh)
# 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)
+ j0, f_eta, f_r2 = self.ct.func(orientation=spin.orientation,
tc=spin.tc, r=spin.r, csa=spin.csa, r1=r1, r2=r2, noe=noe)
# Consistency tests values.
if sim_index == None:
- data.j0 = j0
- data.f_eta = f_eta
- data.f_r2 = f_r2
+ spin.j0 = j0
+ spin.f_eta = f_eta
+ spin.f_r2 = f_r2
# Monte Carlo simulated consistency tests values.
else:
# Initialise the simulation data structures.
- self.data_init(data, sim=1)
- if data.j0_sim == None:
- data.j0_sim = []
- data.f_eta_sim = []
- data.f_r2_sim = []
+ self.spin_init(spin, sim=1)
+ if spin.j0_sim == None:
+ spin.j0_sim = []
+ spin.f_eta_sim = []
+ spin.f_r2_sim = []
# Consistency tests values.
- data.j0_sim.append(j0)
- data.f_eta_sim.append(f_eta)
- data.f_r2_sim.append(f_r2)
+ spin.j0_sim.append(j0)
+ spin.f_eta_sim.append(f_eta)
+ spin.f_r2_sim.append(f_r2)
All the other changes seem good.
Cheers,
Edward
Re: r4657 - /branches/consistency_tests_1.3/specific_fns/consistency_tests.py