Author: bugman
Date: Wed Jun 6 12:59:41 2012
New Revision: 16691
URL: http://svn.gna.org/viewcvs/relax?rev=16691&view=rev
Log:
Implemented the relax_data.frq and relax_data.type user function definitions
and backends.
Modified:
branches/uf_redesign/generic_fns/relax_data.py
branches/uf_redesign/user_functions/relax_data.py
Modified: branches/uf_redesign/generic_fns/relax_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/generic_fns/relax_data.py?rev=16691&r1=16690&r2=16691&view=diff
==============================================================================
--- branches/uf_redesign/generic_fns/relax_data.py (original)
+++ branches/uf_redesign/generic_fns/relax_data.py Wed Jun 6 12:59:41 2012
@@ -534,6 +534,37 @@
# Print the data.
value.write_data(param=ri_id, file=sys.stdout, return_value=return_value)
+
+
+def frq(ri_id=None, frq=None):
+ """Set or reset the frequency associated with the ID.
+
+ @param ri_id: The relaxation data ID string.
+ @type ri_id: str
+ @param frq: The spectrometer proton frequency in Hz.
+ @type frq: float
+ """
+
+ # Test if the current data pipe exists.
+ pipes.test()
+
+ # Test if sequence data exists.
+ if not exists_mol_res_spin_data():
+ raise RelaxNoSequenceError
+
+ # Test if data exists.
+ if not hasattr(cdp, 'ri_ids') or ri_id not in cdp.ri_ids:
+ raise RelaxNoRiError(ri_id)
+
+ # Frequency checks.
+ frq_checks(frq)
+
+ # Initialise if needed.
+ if not hasattr(cdp, 'frq'):
+ cdp.frq = {}
+
+ # Set the value.
+ cdp.frq[ri_id] = frq
def frq_checks(frq):
@@ -1005,6 +1036,38 @@
cdp.exp_info.temp_control_setup(ri_id, method)
+def type(ri_id=None, ri_type=None):
+ """Set or reset the frequency associated with the ID.
+
+ @param ri_id: The relaxation data ID string.
+ @type ri_id: str
+ @param ri_type: The relaxation data type, ie 'R1', 'R2', or 'NOE'.
+ @type ri_type: str
+ """
+
+ # Test if the current data pipe exists.
+ pipes.test()
+
+ # Test if sequence data exists.
+ if not exists_mol_res_spin_data():
+ raise RelaxNoSequenceError
+
+ # Test if data exists.
+ if not hasattr(cdp, 'ri_ids') or ri_id not in cdp.ri_ids:
+ raise RelaxNoRiError(ri_id)
+
+ # Check if the type is valid.
+ if ri_type not in VALID_TYPES:
+ raise RelaxError("The relaxation data type '%s' must be one of %s."
% (ri_type, VALID_TYPES))
+
+ # Initialise if needed.
+ if not hasattr(cdp, 'ri_type'):
+ cdp.ri_type = {}
+
+ # Set the type.
+ cdp.ri_type[ri_id] = ri_type
+
+
def write(ri_id=None, file=None, dir=None, bc=False, force=False):
"""Write relaxation data to a file.
Modified: branches/uf_redesign/user_functions/relax_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/user_functions/relax_data.py?rev=16691&r1=16690&r2=16691&view=diff
==============================================================================
--- branches/uf_redesign/user_functions/relax_data.py (original)
+++ branches/uf_redesign/user_functions/relax_data.py Wed Jun 6 12:59:41 2012
@@ -187,6 +187,36 @@
uf.wizard_image = WIZARD_IMAGE_PATH + 'fid.png'
+# The relax_data.frq user function.
+uf = uf_info.add_uf('relax_data.frq')
+uf.title = "Set the spectrometer proton frequency of the relaxation data in
Hz."
+uf.title_short = "Relaxation data frequency setting."
+uf.add_keyarg(
+ name = "ri_id",
+ py_type = "str",
+ desc_short = "relaxation ID string",
+ desc = "The relaxation data ID string of the data to set the frequency
of.",
+ wiz_element_type = 'combo',
+ wiz_combo_iter = relax_data.get_ids,
+ wiz_read_only = True
+)
+uf.add_keyarg(
+ name = "frq",
+ py_type = "num",
+ desc_short = "frequency in Hz",
+ desc = "The exact proton frequency of the spectrometer in Hertz. See
the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in
the Bruker acqus file."
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This allows the relaxation data type to be either
set or reset. The frequency must be the that of the proton in Hertz. This
value must be exact and match that of the 'sfrq' parameter in the Varian
procpar file or the 'SFO1' parameter in the Bruker acqus file.")
+uf.backend = relax_data.frq
+uf.menu_text = "&frq"
+uf.gui_icon = "relax.frq"
+uf.wizard_size = (700, 500)
+uf.wizard_image = WIZARD_IMAGE_PATH + 'fid.png'
+
+
+
# The relax_data.peak_intensity_type user function.
uf = uf_info.add_uf('relax_data.peak_intensity_type')
uf.title = "Specify the type of peak intensity measurement used - i.e.
height or volume."
@@ -445,6 +475,38 @@
uf.wizard_image = WIZARD_IMAGE_PATH + 'fid.png'
+# The relax_data.type user function.
+uf = uf_info.add_uf('relax_data.type')
+uf.title = "Set the type of relaxation data."
+uf.title_short = "Relaxation data type setting."
+uf.add_keyarg(
+ name = "ri_id",
+ py_type = "str",
+ desc_short = "relaxation ID string",
+ desc = "The relaxation data ID string of the data to set the frequency
of.",
+ wiz_element_type = 'combo',
+ wiz_combo_iter = relax_data.get_ids,
+ wiz_read_only = True
+)
+uf.add_keyarg(
+ name = "ri_type",
+ py_type = "str",
+ desc_short = "relaxation type",
+ desc = "The relaxation data type, i.e. 'R1', 'R2', or 'NOE'.",
+ wiz_element_type = "combo",
+ wiz_combo_choices = ["R1", "R2", "NOE"],
+ wiz_read_only = True
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This allows the type associated with the
relaxation data to be either set or reset. This type must be one of 'R1',
'R2', or 'NOE'.")
+uf.backend = relax_data.type
+uf.menu_text = "&type"
+uf.gui_icon = "oxygen.actions.edit-rename"
+uf.wizard_image = WIZARD_IMAGE_PATH + 'fid.png'
+
+
+
# The relax_data.write user function.
uf = uf_info.add_uf('relax_data.write')
uf.title = "Write relaxation data to a file."
r16691 - in /branches/uf_redesign: generic_fns/relax_data.py user_functions/relax_data.py