Author: tlinnet
Date: Tue Jul 29 10:24:59 2014
New Revision: 24793
URL: http://svn.gna.org/viewcvs/relax?rev=24793&view=rev
Log:
Added function to return spin info, and a function to return a spin string
for graphs.
sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho
analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through
spin-lock offset [Omega], rather than spin-lock field strength [w1].
Modified:
branches/r1rho_plotting/pipe_control/mol_res_spin.py
Modified: branches/r1rho_plotting/pipe_control/mol_res_spin.py
URL:
http://svn.gna.org/viewcvs/relax/branches/r1rho_plotting/pipe_control/mol_res_spin.py?rev=24793&r1=24792&r2=24793&view=diff
==============================================================================
--- branches/r1rho_plotting/pipe_control/mol_res_spin.py (original)
+++ branches/r1rho_plotting/pipe_control/mol_res_spin.py Tue Jul 29
10:24:59 2014
@@ -1416,6 +1416,61 @@
@rtype: str
"""
+ # The info.
+ pipe_cont, mol, res, spin, mol_name, res_num, res_name, spin_num,
spin_name = generate_spin_info(pipe_cont=pipe_cont, pipe_name=pipe_name,
mol=mol, res=res, spin=spin, mol_name=mol_name, res_num=res_num,
res_name=res_name, spin_num=spin_num, spin_name=spin_name)
+
+ # Unique info.
+ unique_res_name = True
+ if res and res.name != None and mol._res_name_count[res.name] > 1:
+ unique_res_name = False
+ unique_res_num = True
+ if res and res.num != None and mol._res_num_count[res.num] > 1:
+ unique_res_num = False
+ unique_spin_name = True
+ if spin and spin.name != None and res._spin_name_count[spin.name] > 1:
+ unique_spin_name = False
+ unique_spin_num = True
+ if spin and spin.num != None and res._spin_num_count[spin.num] > 1:
+ unique_spin_num = False
+
+ # The unique ID.
+ if unique_res_num and unique_spin_name:
+ return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_num=res_num, spin_name=spin_name)
+ if unique_res_num and unique_spin_num:
+ return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_num=res_num, spin_num=spin_num)
+ if unique_res_name and unique_spin_num:
+ return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_name=res_name, spin_num=spin_num)
+ if unique_res_name and unique_spin_name:
+ return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_name=res_name, spin_name=spin_name)
+
+
+def generate_spin_info(pipe_cont=None, pipe_name=None, mol=None, res=None,
spin=None, mol_name=None, res_num=None, res_name=None, spin_num=None,
spin_name=None):
+ """Generate a spin info for the given set of molecule, residue and spin
indices.
+
+ @keyword pipe_cont: The data pipe object.
+ @type pipe_cont: PipeContainer instance
+ @keyword pipe_name: The data pipe name.
+ @type pipe_name: str
+ @keyword mol: The molecule container.
+ @type mol: MoleculeContainer instance
+ @keyword res: The residue container.
+ @type res: ResidueContainer instance
+ @keyword spin: The spin container.
+ @type spin: SpinContainer instance
+ @keyword mol_name: The molecule name (an alternative to the molecule
container).
+ @type mol_name: str or None
+ @keyword res_num: The residue number (an alternative to the residue
container).
+ @type res_num: int or None
+ @keyword res_name: The residue name (an alternative to the residue
container).
+ @type res_name: str or None
+ @keyword spin_num: The spin number (an alternative to the spin
container).
+ @type spin_num: int or None
+ @keyword spin_name: The spin name (an alternative to the spin container).
+ @type spin_name: str or None
+ @return: The data pipe object, the molecule container, the
residue container, the spin container, the molecule name, the residue number,
the residue name, the spin number, the spin name.
+ @rtype: PipeContainer instance, MoleculeContainer instance,
ResidueContainer instance, SpinContainer instance, str or None, int or None,
str or None, int or None, str or None
+ """
+
# The data pipe.
if pipe_cont == None:
pipe_cont = pipes.get_pipe(pipe_name)
@@ -1446,29 +1501,62 @@
spin_name = spin.name
spin_num = spin.num
- # Unique info.
- unique_res_name = True
- if res and res.name != None and mol._res_name_count[res.name] > 1:
- unique_res_name = False
- unique_res_num = True
- if res and res.num != None and mol._res_num_count[res.num] > 1:
- unique_res_num = False
- unique_spin_name = True
- if spin and spin.name != None and res._spin_name_count[spin.name] > 1:
- unique_spin_name = False
- unique_spin_num = True
- if spin and spin.num != None and res._spin_num_count[spin.num] > 1:
- unique_spin_num = False
-
- # The unique ID.
- if unique_res_num and unique_spin_name:
- return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_num=res_num, spin_name=spin_name)
- if unique_res_num and unique_spin_num:
- return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_num=res_num, spin_num=spin_num)
- if unique_res_name and unique_spin_num:
- return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_name=res_name, spin_num=spin_num)
- if unique_res_name and unique_spin_name:
- return generate_spin_id(pipe_cont=pipe_cont, mol_name=mol_name,
res_name=res_name, spin_name=spin_name)
+ # Return the info.
+ return pipe_cont, mol, res, spin, mol_name, res_num, res_name, spin_num,
spin_name
+
+
+def generate_spin_string(spin=None, mol_name=None, res_num=None,
res_name=None):
+ """Generate a list of spin ID variants for the given set of molecule,
residue and spin indices.
+
+ @keyword spin: The spin container.
+ @type spin: SpinContainer instance
+ @keyword mol_name: The molecule name.
+ @type mol_name: str or None
+ @keyword res_num: The residue number.
+ @type res_num: int or None
+ @keyword res_name: The residue name.
+ @type res_name: str or None
+ @return: A suitable graph formated string for the unique spin
ID.
+ @rtype: str
+ """
+
+ # Assign spin name and number string.
+ pipe_cont, mol, res, spin, mol_name, res_num, res_name, spin_num,
spin_name = generate_spin_info(spin=spin, mol_name=mol_name, res_num=res_num,
res_name=res_name)
+
+ # Assign molecule name string.
+ if mol_name == None:
+ mol_name_s = ""
+ else:
+ mol_name_s = "%s "%mol_name
+
+ # Assign residue number string.
+ if res_num == None:
+ res_num_s = ""
+ else:
+ res_num_s = "%s"%res_num
+
+ # Assign residue name string.
+ if res_name == None:
+ res_name_s = ""
+ else:
+ res_name_s = "%s "%res_name
+
+ # Assign spin number string.
+ if spin_num == None:
+ spin_num_s = ""
+ else:
+ spin_num_s = "%s "%spin_name
+
+ # Assign spin name string.
+ if spin_name == None:
+ spin_name_s = ""
+ else:
+ spin_name_s = "@%s"%spin_name
+
+ # Generate spin string
+ spin_string = "%s%s%s%s%s"%(mol_name_s, res_num_s, res_name_s,
spin_num_s, spin_name_s)
+
+ return spin_string
def get_molecule_ids(selection=None):
r24793 - /branches/r1rho_plotting/pipe_control/mol_res_spin.py