Author: bugman
Date: Sun Dec 9 18:47:22 2007
New Revision: 4151
URL: http://svn.gna.org/viewcvs/relax?rev=4151&view=rev
Log:
Converted the set() class method into a module function.
Modified:
1.3/generic_fns/value.py
Modified: 1.3/generic_fns/value.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/value.py?rev=4151&r1=4150&r2=4151&view=diff
==============================================================================
--- 1.3/generic_fns/value.py (original)
+++ 1.3/generic_fns/value.py Sun Dec 9 18:47:22 2007
@@ -30,7 +30,116 @@
from relax_errors import RelaxError, RelaxFileEmptyError, RelaxNoResError,
RelaxNoPipeError, RelaxNoSequenceError, RelaxRegExpError,
RelaxUnknownParamError, RelaxValueError
-# The relax data storage object.
+def set(val=None, param=None, spin_id=None, force=0):
+ """Function for setting residue specific data values."""
+
+ # Test if the current data pipe exists.
+ if not relax_data_store.current_pipe:
+ raise RelaxNoPipeError
+
+ # Alias the current data pipe.
+ cdp = relax_data_store[relax_data_store.current_pipe]
+
+ # Specific functions.
+ return_data_name = relax.specific_setup.setup('return_data_name',
cdp.pipe_type)
+ return_value = relax.specific_setup.setup('return_value', cdp.pipe_type)
+ set = relax.specific_setup.setup('set', cdp.pipe_type)
+
+ # Sort the parameters and their values.
+ sort_params()
+
+
+ # Diffusion tensor parameters.
+ ##############################
+
+ if diff_params:
+ # Set the diffusion parameters.
+ relax.generic.diffusion_tensor.set(value=diff_values,
param=diff_params)
+
+
+ # Residue specific parameters.
+ ##############################
+
+ if res_params:
+ # Test if the sequence data is loaded.
+ if not relax_data_store.res.has_key(run):
+ raise RelaxNoSequenceError, run
+
+ # Test if the residue number is a valid regular expression.
+ if type(res_num) == str:
+ try:
+ compile(res_num)
+ except:
+ raise RelaxRegExpError, ('residue number', res_num)
+
+ # Test if the residue name is a valid regular expression.
+ if res_name:
+ try:
+ compile(res_name)
+ except:
+ raise RelaxRegExpError, ('residue name', res_name)
+
+ # Test if parameter value already exists.
+ if not force:
+ # Loop over the residues.
+ for i in xrange(len(relax_data_store.res[run])):
+ # Skip unselected residues.
+ if not relax_data_store.res[run][i].select:
+ continue
+
+ # If 'res_num' is not None, skip the residue if there is no
match.
+ if type(res_num) == int and not
relax_data_store.res[run][i].num == res_num:
+ continue
+ elif type(res_num) == str and not match(res_num,
`relax_data_store.res[run][i].num`):
+ continue
+
+ # If 'res_name' is not None, skip the residue if there is no
match.
+ if res_name != None and not match(res_name,
relax_data_store.res[run][i].name):
+ continue
+
+ # Loop over the parameters.
+ for param in res_params:
+ if param:
+ # Get the value and error.
+ temp_value, temp_error = return_value(run, i, param)
+
+ # Data exists.
+ if temp_value != None or temp_error != None:
+ raise RelaxValueError, (param, run)
+
+ # Loop over the sequence.
+ for i in xrange(len(relax_data_store.res[run])):
+ # Skip unselected residues.
+ if not relax_data_store.res[run][i].select:
+ continue
+
+ # If 'res_num' is not None, skip the residue if there is no
match.
+ if type(res_num) == int and not relax_data_store.res[run][i].num
== res_num:
+ continue
+ elif type(res_num) == str and not match(res_num,
`relax_data_store.res[run][i].num`):
+ continue
+
+ # If 'res_name' is not None, skip the residue if there is no
match.
+ if res_name != None and not match(res_name,
relax_data_store.res[run][i].name):
+ continue
+
+ # Go to the specific code.
+ for j in xrange(len(res_params)):
+ set(run=run, value=res_values[j], error=None,
param=res_params[j], index=i)
+
+
+ # Reset the minimisation statistics.
+ ####################################
+
+ # Reset the global minimisation statistics.
+ relax.generic.minimise.reset_min_stats(run)
+
+ # Reset the sequence specific minimisation statistics.
+ if relax_data_store.res.has_key(run):
+ for i in xrange(len(relax_data_store.res[run])):
+ relax.generic.minimise.reset_min_stats(run, i)
+
+
@@ -270,124 +379,6 @@
self.relax.generic.minimise.reset_min_stats(self.run)
- def set(self, run=None, value=None, param=None, res_num=None,
res_name=None, force=0):
- """Function for setting residue specific data values."""
-
- # Arguments
- self.run = run
- self.value = value
- self.param = param
- self.res_num = res_num
- self.res_name = res_name
- self.force = force
-
- # Test if the run exists.
- if not self.run in relax_data_store.run_names:
- raise RelaxNoPipeError, self.run
-
- # Function type.
- self.function_type =
relax_data_store.run_types[relax_data_store.run_names.index(self.run)]
-
- # Specific functions.
- self.return_data_name =
self.relax.specific_setup.setup('return_data_name', self.function_type)
- return_value = self.relax.specific_setup.setup('return_value',
self.function_type)
- set = self.relax.specific_setup.setup('set', self.function_type)
-
- # Sort the parameters and their values.
- self.sort_params()
-
-
- # Diffusion tensor parameters.
- ##############################
-
- if self.diff_params:
- # Set the diffusion parameters.
- self.relax.generic.diffusion_tensor.set(run=self.run,
value=self.diff_values, param=self.diff_params)
-
-
- # Residue specific parameters.
- ##############################
-
- if self.res_params:
- # Test if the sequence data is loaded.
- if not relax_data_store.res.has_key(self.run):
- raise RelaxNoSequenceError, self.run
-
- # Test if the residue number is a valid regular expression.
- if type(self.res_num) == str:
- try:
- compile(self.res_num)
- except:
- raise RelaxRegExpError, ('residue number', self.res_num)
-
- # Test if the residue name is a valid regular expression.
- if self.res_name:
- try:
- compile(self.res_name)
- except:
- raise RelaxRegExpError, ('residue name', self.res_name)
-
- # Test if parameter value already exists.
- if not self.force:
- # Loop over the residues.
- for i in xrange(len(relax_data_store.res[self.run])):
- # Skip unselected residues.
- if not relax_data_store.res[self.run][i].select:
- continue
-
- # If 'res_num' is not None, skip the residue if there is
no match.
- if type(self.res_num) == int and not
relax_data_store.res[self.run][i].num == self.res_num:
- continue
- elif type(self.res_num) == str and not
match(self.res_num, `relax_data_store.res[self.run][i].num`):
- continue
-
- # If 'res_name' is not None, skip the residue if there
is no match.
- if self.res_name != None and not match(self.res_name,
relax_data_store.res[self.run][i].name):
- continue
-
- # Loop over the parameters.
- for param in self.res_params:
- if param:
- # Get the value and error.
- temp_value, temp_error = return_value(self.run,
i, param)
-
- # Data exists.
- if temp_value != None or temp_error != None:
- raise RelaxValueError, (param, self.run)
-
- # Loop over the sequence.
- for i in xrange(len(relax_data_store.res[self.run])):
- # Skip unselected residues.
- if not relax_data_store.res[self.run][i].select:
- continue
-
- # If 'res_num' is not None, skip the residue if there is no
match.
- if type(self.res_num) == int and not
relax_data_store.res[self.run][i].num == self.res_num:
- continue
- elif type(self.res_num) == str and not match(self.res_num,
`relax_data_store.res[self.run][i].num`):
- continue
-
- # If 'res_name' is not None, skip the residue if there is no
match.
- if self.res_name != None and not match(self.res_name,
relax_data_store.res[self.run][i].name):
- continue
-
- # Go to the specific code.
- for j in xrange(len(self.res_params)):
- set(run=self.run, value=self.res_values[j], error=None,
param=self.res_params[j], index=i)
-
-
- # Reset the minimisation statistics.
- ####################################
-
- # Reset the global minimisation statistics.
- self.relax.generic.minimise.reset_min_stats(self.run)
-
- # Reset the sequence specific minimisation statistics.
- if relax_data_store.res.has_key(self.run):
- for i in xrange(len(relax_data_store.res[self.run])):
- self.relax.generic.minimise.reset_min_stats(self.run, i)
-
-
def sort_params(self):
"""Function for sorting the parameters and their values."""
r4151 - /1.3/generic_fns/value.py