Author: bugman
Date: Tue Mar 1 17:32:03 2011
New Revision: 12656
URL: http://svn.gna.org/viewcvs/relax?rev=12656&view=rev
Log:
Deleted the now useless add_data_to_spin() function.
Modified:
branches/relax_data/generic_fns/relax_data.py
Modified: branches/relax_data/generic_fns/relax_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/generic_fns/relax_data.py?rev=12656&r1=12655&r2=12656&view=diff
==============================================================================
--- branches/relax_data/generic_fns/relax_data.py (original)
+++ branches/relax_data/generic_fns/relax_data.py Tue Mar 1 17:32:03 2011
@@ -42,127 +42,6 @@
from relax_io import read_spin_data
from relax_warnings import RelaxWarning
import specific_fns
-
-
-def add_data_to_spin(spin=None, ri_labels=None, remap_table=None,
frq_labels=None, frq=None, values=None, errors=None, sim=False):
- """Add the relaxation data to the spin.
-
- @keyword spin: The spin container.
- @type spin: SpinContainer instance
- @keyword ri_labels: The labels corresponding to the data type, eg
['NOE', 'R1', 'R2',
- 'NOE', 'R1', 'R2'].
- @type ri_labels: list of str
- @keyword remap_table: A translation table to map relaxation data
points to their
- frequencies, eg [0, 0, 0, 1, 1, 1].
- @type remap_table: list of int
- @keyword frq_labels: NMR frequency labels, eg ['600', '500'].
- @type frq_labels: list of str
- @keyword frq: NMR frequencies in Hz, eg [600.0 * 1e6, 500.0 *
1e6].
- @type frq: list of float
- @keyword values: The relaxation data.
- @type values: list of float
- @keyword errors: The relaxation errors.
- @type errors: list of float
- @keyword sim: A flag which if True means the data corresponds
to Monte Carlo
- simulation data.
- @type sim: bool
- """
-
- # Test if the current data pipe exists.
- pipes.test()
-
- # Test if sequence data exists.
- if not exists_mol_res_spin_data():
- raise RelaxNoSequenceError
-
-
- # Global (non-spin specific) data.
- #####################################
-
- # Initialise the global data if necessary.
- data_init(cdp, global_flag=True)
-
- # Add the data structures.
- cdp.ri_labels = deepcopy(ri_labels)
- cdp.remap_table = deepcopy(remap_table)
- cdp.frq_labels = deepcopy(frq_labels)
- cdp.frq = deepcopy(frq)
- cdp.num_ri = len(ri_labels)
- cdp.num_frq = len(frq)
-
- # Update the NOE R1 translation table.
- update_noe_r1_table(cdp)
-
-
- # Spin specific data.
- #####################
-
- # Relaxation data.
- if not sim:
- # Initialise the relaxation data structures (if needed).
- data_init(spin, global_flag=False)
-
- # Relaxation data and errors.
- spin.relax_data = values
- spin.relax_error = errors
-
- # Associated data structures.
- spin.ri_labels = ri_labels
- spin.remap_table = remap_table
-
- # Remove any data with the value None.
- indices = []
- for index, Ri in enumerate(spin.relax_data):
- if Ri == None:
- indices.append(index)
- indices.reverse()
- for index in indices:
- spin.relax_data.pop(index)
- spin.relax_error.pop(index)
- spin.ri_labels.pop(index)
- spin.remap_table.pop(index)
-
- # Remove any data with error of None.
- indices = []
- for index, error in enumerate(spin.relax_error):
- if error == None:
- indices.append(index)
- indices.reverse()
- for index in indices:
- spin.relax_data.pop(index)
- spin.relax_error.pop(index)
- spin.ri_labels.pop(index)
- spin.remap_table.pop(index)
-
- # Associated data structures.
- spin.frq_labels = []
- spin.frq = []
- for index in spin.remap_table:
- if not frq_labels[index] in spin.frq_labels:
- spin.frq_labels.append(frq_labels[index])
- spin.frq.append(frq[index])
-
- # Counts.
- spin.num_ri = len(spin.relax_data)
- spin.num_frq = len(spin.frq)
-
- # Update the NOE R1 translation table.
- update_noe_r1_table(spin)
-
- # Convert to None.
- if spin.num_ri == 0:
- spin.num_ri = None
- if spin.num_frq == 0:
- spin.num_frq = None
-
- # Simulation data.
- else:
- # Create the data structure if necessary.
- if not hasattr(spin, 'relax_sim_data') or not
isinstance(spin.relax_sim_data, list):
- spin.relax_sim_data = []
-
- # Append the simulation's relaxation data.
- spin.relax_sim_data.append(values)
def back_calc(ri_label=None, frq_label=None, frq=None):
r12656 - /branches/relax_data/generic_fns/relax_data.py