Author: bugman
Date: Sun May 4 11:40:38 2008
New Revision: 6060
URL: http://svn.gna.org/viewcvs/relax?rev=6060&view=rev
Log:
Shifted all the create functions into generic_fns.mol_res_spin.
Modified:
branches/mol_res_spin_module_rename/generic_fns/mol_res_spin.py
branches/mol_res_spin_module_rename/generic_fns/molecule.py
branches/mol_res_spin_module_rename/generic_fns/residue.py
branches/mol_res_spin_module_rename/generic_fns/spin.py
Modified: branches/mol_res_spin_module_rename/generic_fns/mol_res_spin.py
URL:
http://svn.gna.org/viewcvs/relax/branches/mol_res_spin_module_rename/generic_fns/mol_res_spin.py?rev=6060&r1=6059&r2=6060&view=diff
==============================================================================
--- branches/mol_res_spin_module_rename/generic_fns/mol_res_spin.py (original)
+++ branches/mol_res_spin_module_rename/generic_fns/mol_res_spin.py Sun May
4 11:40:38 2008
@@ -688,6 +688,96 @@
return spin_num
+def create_molecule(mol_name=None):
+ """Function for adding a molecule into the relax data store."""
+
+ # 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]
+
+ # Test if the molecule name already exists.
+ for i in xrange(len(cdp.mol)):
+ if cdp.mol[i].name == mol_name:
+ raise RelaxError, "The molecule '" + `mol_name` + "' already
exists in the relax data store."
+
+
+ # Append the molecule.
+ cdp.mol.add_item(mol_name=mol_name)
+
+
+def create_residue(res_num=None, res_name=None, mol_id=None):
+ """Function for adding a residue into the relax data store.
+
+ @param res_num: The identification number of the new residue.
+ @type res_num: int
+ @param res_name: The name of the new residue.
+ @type res_name: str
+ @param mol_id: The molecule identification string.
+ @type mol_id: str
+ """
+
+ # Split up the selection string.
+ mol_token, res_token, spin_token = tokenise(mol_id)
+
+ # Disallowed selections.
+ if res_token != None:
+ raise RelaxResSelectDisallowError
+ if spin_token != None:
+ raise RelaxSpinSelectDisallowError
+
+ # Test if the current data pipe exists.
+ if not relax_data_store.current_pipe:
+ raise RelaxNoPipeError
+
+ # Get the molecule container to add the residue to.
+ if mol_id:
+ mol_to_cont = return_molecule(mol_id)
+ if mol_to_cont == None:
+ raise RelaxError, "The molecule in " + `mol_id` + " does not
exist in the current data pipe."
+ else:
+ mol_to_cont = relax_data_store[relax_data_store.current_pipe].mol[0]
+
+ # Add the residue.
+ mol_to_cont.res.add_item(res_num=res_num, res_name=res_name)
+
+
+def create_spin(spin_num=None, spin_name=None, res_id=None):
+ """Function for adding a spin into the relax data store.
+
+ @param spin_num: The identification number of the new spin.
+ @type spin_num: int
+ @param spin_name: The name of the new spin.
+ @type spin_name: str
+ @param res_id: The molecule and residue identification string.
+ @type res_id: str
+ """
+
+ # Split up the selection string.
+ mol_token, res_token, spin_token = tokenise(res_id)
+
+ # Disallow spin selections.
+ if spin_token != None:
+ raise RelaxSpinSelectDisallowError
+
+ # Test if the current data pipe exists.
+ if not relax_data_store.current_pipe:
+ raise RelaxNoPipeError
+
+ # Get the residue container to add the spin to.
+ if res_id:
+ res_to_cont = return_residue(res_id)
+ if res_to_cont == None:
+ raise RelaxError, "The residue in " + `res_id` + " does not
exist in the current data pipe."
+ else:
+ res_to_cont =
relax_data_store[relax_data_store.current_pipe].mol[0].res[0]
+
+ # Add the spin.
+ res_to_cont.spin.add_item(spin_num=spin_num, spin_name=spin_name)
+
+
def exists_mol_res_spin_data():
"""Function for determining if any molecule-residue-spin data exists.
Modified: branches/mol_res_spin_module_rename/generic_fns/molecule.py
URL:
http://svn.gna.org/viewcvs/relax/branches/mol_res_spin_module_rename/generic_fns/molecule.py?rev=6060&r1=6059&r2=6060&view=diff
==============================================================================
--- branches/mol_res_spin_module_rename/generic_fns/molecule.py (original)
+++ branches/mol_res_spin_module_rename/generic_fns/molecule.py Sun May 4
11:40:38 2008
@@ -31,26 +31,6 @@
This touches part of the molecule-residue-spin data structure.
"""
-
-
-def create_molecule(mol_name=None):
- """Function for adding a molecule into the relax data store."""
-
- # 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]
-
- # Test if the molecule name already exists.
- for i in xrange(len(cdp.mol)):
- if cdp.mol[i].name == mol_name:
- raise RelaxError, "The molecule '" + `mol_name` + "' already
exists in the relax data store."
-
-
- # Append the molecule.
- cdp.mol.add_item(mol_name=mol_name)
def delete_molecule(mol_id=None):
Modified: branches/mol_res_spin_module_rename/generic_fns/residue.py
URL:
http://svn.gna.org/viewcvs/relax/branches/mol_res_spin_module_rename/generic_fns/residue.py?rev=6060&r1=6059&r2=6060&view=diff
==============================================================================
--- branches/mol_res_spin_module_rename/generic_fns/residue.py (original)
+++ branches/mol_res_spin_module_rename/generic_fns/residue.py Sun May 4
11:40:38 2008
@@ -31,42 +31,6 @@
This touches part of the molecule-residue-spin data structure.
"""
-
-
-def create_residue(res_num=None, res_name=None, mol_id=None):
- """Function for adding a residue into the relax data store.
-
- @param res_num: The identification number of the new residue.
- @type res_num: int
- @param res_name: The name of the new residue.
- @type res_name: str
- @param mol_id: The molecule identification string.
- @type mol_id: str
- """
-
- # Split up the selection string.
- mol_token, res_token, spin_token = tokenise(mol_id)
-
- # Disallowed selections.
- if res_token != None:
- raise RelaxResSelectDisallowError
- if spin_token != None:
- raise RelaxSpinSelectDisallowError
-
- # Test if the current data pipe exists.
- if not relax_data_store.current_pipe:
- raise RelaxNoPipeError
-
- # Get the molecule container to add the residue to.
- if mol_id:
- mol_to_cont = return_molecule(mol_id)
- if mol_to_cont == None:
- raise RelaxError, "The molecule in " + `mol_id` + " does not
exist in the current data pipe."
- else:
- mol_to_cont = relax_data_store[relax_data_store.current_pipe].mol[0]
-
- # Add the residue.
- mol_to_cont.res.add_item(res_num=res_num, res_name=res_name)
def delete_residue(res_id=None):
Modified: branches/mol_res_spin_module_rename/generic_fns/spin.py
URL:
http://svn.gna.org/viewcvs/relax/branches/mol_res_spin_module_rename/generic_fns/spin.py?rev=6060&r1=6059&r2=6060&view=diff
==============================================================================
--- branches/mol_res_spin_module_rename/generic_fns/spin.py (original)
+++ branches/mol_res_spin_module_rename/generic_fns/spin.py Sun May 4
11:40:38 2008
@@ -31,40 +31,6 @@
This touches part of the molecule-residue-spin data structure.
"""
-
-
-def create_spin(spin_num=None, spin_name=None, res_id=None):
- """Function for adding a spin into the relax data store.
-
- @param spin_num: The identification number of the new spin.
- @type spin_num: int
- @param spin_name: The name of the new spin.
- @type spin_name: str
- @param res_id: The molecule and residue identification string.
- @type res_id: str
- """
-
- # Split up the selection string.
- mol_token, res_token, spin_token = tokenise(res_id)
-
- # Disallow spin selections.
- if spin_token != None:
- raise RelaxSpinSelectDisallowError
-
- # Test if the current data pipe exists.
- if not relax_data_store.current_pipe:
- raise RelaxNoPipeError
-
- # Get the residue container to add the spin to.
- if res_id:
- res_to_cont = return_residue(res_id)
- if res_to_cont == None:
- raise RelaxError, "The residue in " + `res_id` + " does not
exist in the current data pipe."
- else:
- res_to_cont =
relax_data_store[relax_data_store.current_pipe].mol[0].res[0]
-
- # Add the spin.
- res_to_cont.spin.add_item(spin_num=spin_num, spin_name=spin_name)
def delete_spin(spin_id=None):
r6060 - in /branches/mol_res_spin_module_rename/generic_fns: mol_res_spin.py molecule.py residue.py spin.py