Re: r5251 - /1.3/specific_fns/jw_mapping.py -- April 03, 2008

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,  <sebastien.morin.1@xxxxxxxxx> 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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Re: r5251 - /1.3/specific_fns/jw_mapping.py

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