Hi Ed,
I just commited some changes as you told me in this mail (see below).
The revision is 5594. Could you check if I clearly understood before I
continue for the entire "specific_fns/jw_mapping.py" code.
Thanks !
Séb :)
Edward d'Auvergne wrote:
These functions are a little more complex to shift to the new design.
The problem is that the structure 'cdp.res[instance]' does not exist.
The way forwards with any of the specific functions which take the
'instance' argument is to replace this argument with the 'spin'
argument. Then the SpinContainer object will be passed into the
function, the cdp will not need to be accessed, and only the necessary
elements of the SpinContainer will be accessed or modified. This will
simplify the code in these functions.
Cheers,
Edward
On Thu, Apr 3, 2008 at 4:47 AM, <[EMAIL PROTECTED]> wrote:
Author: semor
Date: Thu Apr 3 04:47:51 2008
New Revision: 5251
URL: http://svn.gna.org/viewcvs/relax?rev=5251&view=rev
Log:
Modified the overfit_deselect(), set_frq(), set_error(), sim_return_param()
and sim_return_selected() functions from specific_fns.jw_mapping to the new
design.
Modified:
1.3/specific_fns/jw_mapping.py
Modified: 1.3/specific_fns/jw_mapping.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/jw_mapping.py?rev=5251&r1=5250&r2=5251&view=diff
==============================================================================
--- 1.3/specific_fns/jw_mapping.py (original)
+++ 1.3/specific_fns/jw_mapping.py Thu Apr 3 04:47:51 2008
@@ -238,12 +238,12 @@
return '1H'
- def overfit_deselect(self, run):
+ def overfit_deselect(self):
"""Function for deselecting residues without sufficient data to support
calculation"""
# Test the sequence data exists:
- if not relax_data_store.res.has_key(run):
- raise RelaxNoSequenceError, run
+ if not exists_mol_res_spin_data():
+ raise RelaxNoSequenceError
# Loop over residue data:
for residue in relax_data_store.res[run]:
@@ -374,83 +374,83 @@
__docformat__ = "plaintext"
- def set_frq(self, run=None, frq=None):
+ def set_frq(self, frq=None):
"""Function for selecting which relaxation data to use in the J(w)
mapping."""
- # Run argument.
- self.run = run
+ # Alias the current data pipe.
+ cdp = relax_data_store[relax_data_store.current_pipe]
# Test if the run exists.
if not self.run in relax_data_store.run_names:
raise RelaxNoPipeError, self.run
# Test if the run type is set to 'jw'.
- function_type =
relax_data_store.run_types[relax_data_store.run_names.index(self.run)]
+ function_type = relax_data_store.run_types[cdp.run_names.index]
if function_type != 'jw':
raise RelaxFuncSetupError,
self.relax.specific_setup.get_string(function_type)
# Test if the frequency has been set.
- if hasattr(relax_data_store, 'jw_frq') and
relax_data_store.jw_frq.has_key(self.run):
- raise RelaxError, "The frequency for the run " + `self.run` + " has
already been set."
+ if hasattr(cdp, 'jw_frq'):
+ raise RelaxError, "The frequency for the run has already been
set."
# Create the data structure if it doesn't exist.
- if not hasattr(relax_data_store, 'jw_frq'):
- relax_data_store.jw_frq = {}
+ if not hasattr(cdp, 'jw_frq'):
+ cdp.jw_frq = {}
# Set the frequency.
- relax_data_store.jw_frq[self.run] = frq
-
-
- def set_error(self, run, instance, index, error):
+ cdp.jw_frq = frq
+
+
+ def set_error(self, instance, spin, error):
"""Function for setting parameter errors."""
- # Arguments.
- self.run = run
+ # Alias the current data pipe.
+ cdp = relax_data_store[relax_data_store.current_pipe]
# Return J(0) sim data.
if index == 0:
- relax_data_store.res[self.run][instance].j0_err = error
+ cdp.res[instance].j0_err = error
# Return J(wX) sim data.
if index == 1:
- relax_data_store.res[self.run][instance].jwx_err = error
+ cdp.res[instance].jwx_err = error
# Return J(wH) sim data.
if index == 2:
- relax_data_store.res[self.run][instance].jwh_err = error
-
-
- def sim_return_param(self, run, instance, index):
+ cdp.res[instance].jwh_err = error
+
+
+ def sim_return_param(self, instance, index):
"""Function for returning the array of simulation parameter values."""
- # Arguments.
- self.run = run
+ # Alias the current data pipe.
+ cdp = relax_data_store[relax_data_store.current_pipe]
# Skip unselected residues.
- if not relax_data_store.res[self.run][instance].select:
+ if not cdp.res[instance].select:
return
# Return J(0) sim data.
if index == 0:
- return relax_data_store.res[self.run][instance].j0_sim
+ return cdp.res[instance].j0_sim
# Return J(wX) sim data.
if index == 1:
- return relax_data_store.res[self.run][instance].jwx_sim
+ return cdp.res[instance].jwx_sim
# Return J(wH) sim data.
if index == 2:
- return relax_data_store.res[self.run][instance].jwh_sim
+ return cdp.res[instance].jwh_sim
def sim_return_selected(self, run, instance):
"""Function for returning the array of selected simulation flags."""
- # Arguments.
- self.run = run
+ # Alias the current data pipe.
+ cdp = relax_data_store[relax_data_store.current_pipe]
# Multiple instances.
- return relax_data_store.res[self.run][instance].select_sim
+ return cdp.res[instance].select_sim
def set_selected_sim(self, run, instance, select_sim):
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