Author: bugman
Date: Tue Oct 6 17:25:41 2009
New Revision: 9589
URL: http://svn.gna.org/viewcvs/relax?rev=9589&view=rev
Log:
Rewrote the tokenise() function to allow for the '&' boolean operator for
residues and spins.
This allows ':1&:GLY' or '@453&@N' to be parsed.
Modified:
1.3/generic_fns/mol_res_spin.py
Modified: 1.3/generic_fns/mol_res_spin.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/mol_res_spin.py?rev=9589&r1=9588&r2=9589&view=diff
==============================================================================
--- 1.3/generic_fns/mol_res_spin.py (original)
+++ 1.3/generic_fns/mol_res_spin.py Tue Oct 6 17:25:41 2009
@@ -38,7 +38,7 @@
# Python module imports.
from numpy import array
from re import split
-from string import strip
+from string import count, strip
from textwrap import fill
from warnings import warn
@@ -2098,6 +2098,8 @@
"""
# Split up the spin ID.
+ print id
+ print tokenise(id)
mol_token, res_token, spin_token = tokenise(id)
mol_info = parse_token(mol_token)
res_info = parse_token(res_token)
@@ -2346,73 +2348,137 @@
return None, None, None
- # Atoms.
- ########
-
- # Split by '@'.
- atom_split = split('@', selection)
-
- # Test that only one '@' character was supplied.
- if len(atom_split) > 2:
- raise RelaxError("Only one '@' character is allowed within the
selection identifier string.")
-
- # No atom identifier.
- if len(atom_split) == 1:
- spin_token = None
+ # Walk along the ID string, separating the molecule, residue, and spin
data.
+ mol_info = ''
+ res_info = ''
+ spin_info = ''
+ pos = 'mol'
+ for i in range(len(selection)):
+ # Find forbidden boolean operators.
+ if selection[i] == '|':
+ raise RelaxError("The boolean operator '|' is not supported for
individual spin selections.")
+
+ # Hit the residue position.
+ if selection[i] == ':':
+ if pos == 'spin':
+ raise RelaxError("Invalid selection string '%s'." %
selection)
+ pos = 'res'
+
+ # Hit the spin position.
+ if selection[i] == '@':
+ pos = 'spin'
+
+ # Append the data.
+ if pos == 'mol':
+ mol_info = mol_info + selection[i]
+ if pos == 'res':
+ res_info = res_info + selection[i]
+ if pos == 'spin':
+ spin_info = spin_info + selection[i]
+
+ print("Mol info: %s" % mol_info)
+ print("Res info: %s" % res_info)
+ print("Spin info: %s" % spin_info)
+
+ # Molecules.
+ ############
+
+ # Molecule identifier.
+ if mol_info:
+ # Find boolean operators.
+ if '&' in mol_info:
+ raise RelaxError("The boolean operator '&' is not supported for
the molecule component of individual spin IDs.")
+
+ # Checks:
+ # No residue identification characters are allowed.
+ # No spin identification characters are allowed.
+ # First character must be '#'.
+ # Only 1 '#' allowed.
+ if ':' in mol_info or '@' in mol_info or mol_info[0] != '#' or
count(mol_info, '#') != 1:
+ raise RelaxError("Invalid molecule selection '%s'." % mol_info)
+
+ # ID.
+ mol_token = mol_info[1:]
+
+ # No molecule identifier.
else:
- # Test for out of order identifiers.
- if ':' in atom_split[1]:
- raise RelaxError("The atom identifier '@' must come after the
residue identifier ':'.")
- elif '#' in atom_split[1]:
- raise RelaxError("The atom identifier '@' must come after the
molecule identifier '#'.")
-
- # The token.
- spin_token = atom_split[1]
+ mol_token = None
# Residues.
###########
- # Split by ':'.
- res_split = split(':', atom_split[0])
-
- # Test that only one ':' character was supplied.
- if len(res_split) > 2:
- raise RelaxError("Only one ':' character is allowed within the
selection identifier string.")
+ # Residue identifier.
+ if res_info:
+ # Only max 1 '&' allowed.
+ if count(res_info, '&') > 1:
+ raise RelaxError("Only one '&' boolean operator is supported for
the residue component of individual spin IDs.")
+
+ # Split by '&'.
+ res_token = split('&', res_info)
+
+ # Check and remove the ':' character.
+ for i in range(len(res_token)):
+ # Checks:
+ # No molecule identification characters are allowed.
+ # No spin identification characters are allowed.
+ # First character must be ':'.
+ # Only 1 ':' allowed.
+ if '#' in res_token[i] or '@' in res_token[i] or res_token[i][0]
!= ':' or count(res_token[i], ':') != 1:
+ raise RelaxError("Invalid residue selection '%s'." %
res_info)
+
+ # Strip.
+ res_token[i] = res_token[i][1:]
+
+ # Convert to a string if only a single item.
+ if len(res_token) == 1:
+ res_token = res_token[0]
# No residue identifier.
- if len(res_split) == 1:
+ else:
res_token = None
+
+
+ # Spins.
+ ########
+
+ # Spin identifier.
+ if spin_info:
+ # Only max 1 '&' allowed.
+ if count(spin_info, '&') > 1:
+ raise RelaxError("Only one '&' boolean operator is supported for
the spin component of individual spin IDs.")
+
+ # Split by '&'.
+ spin_token = split('&', spin_info)
+
+ # Check and remove the ':' character.
+ for i in range(len(spin_token)):
+ # Checks:
+ # No molecule identification characters are allowed.
+ # No residue identification characters are allowed.
+ # First character must be '@'.
+ # Only 1 '@' allowed.
+ if '#' in spin_token[i] or ':' in spin_token[i] or
spin_token[i][0] != '@' or count(spin_token[i], '@') != 1:
+ raise RelaxError("Invalid spin selection '%s'." % spin_info)
+
+ # Strip.
+ spin_token[i] = spin_token[i][1:]
+
+ # Convert to a string if only a single item.
+ if len(spin_token) == 1:
+ spin_token = spin_token[0]
+
+ # No spin identifier.
else:
- # Test for out of order identifiers.
- if '#' in res_split[1]:
- raise RelaxError("The residue identifier ':' must come after the
molecule identifier '#'.")
-
- # The token.
- res_token = res_split[1]
-
-
-
- # Molecules.
- ############
-
- # Split by '#'.
- mol_split = split('#', res_split[0])
-
- # Test that only one '#' character was supplied.
- if len(mol_split) > 2:
- raise RelaxError("Only one '#' character is allowed within the
selection identifier string.")
-
- # No molecule identifier.
- if len(mol_split) == 1:
- mol_token = None
- else:
- mol_token = mol_split[1]
-
+ spin_token = None
+
+
+ # End.
+ ######
# Improper selection string.
if mol_token == None and res_token == None and spin_token == None:
- raise RelaxError("The selection string " + repr(selection) + " is
invalid.")
+ raise RelaxError("The selection string '%s' is invalid." % selection)
# Return the three tokens.
return mol_token, res_token, spin_token
r9589 - /1.3/generic_fns/mol_res_spin.py