Author: bugman
Date: Tue Jun 5 16:27:01 2012
New Revision: 16670
URL: http://svn.gna.org/viewcvs/relax?rev=16670&view=rev
Log:
Merged revisions 16666,16668 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3
........
r16666 | bugman | 2012-06-05 14:27:34 +0200 (Tue, 05 Jun 2012) | 3 lines
Missing import.
........
r16668 | bugman | 2012-06-05 15:17:58 +0200 (Tue, 05 Jun 2012) | 9 lines
Added checks for the proton frq for the relax_data.read and
relax_data.back_calc user functions.
This is in response to the problems seen by Martin Ballaschk <ballaschk att
fmp-berlin dott de> and
reported at http://www.mail-archive.com/relax-users@xxxxxxx/msg01179.html
(Message-Id:
<533CDA92-36FE-4E36-8925-7536EFF2608E@xxxxxxxxxxxxx>).
If the frequency is not exact or is less than 1 MHz, warnings are now given
to the user.
........
Modified:
branches/uf_redesign/ (props changed)
branches/uf_redesign/generic_fns/relax_data.py
branches/uf_redesign/prompt/uf_objects.py
branches/uf_redesign/specific_fns/model_free/main.py
Propchange: branches/uf_redesign/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Tue Jun 5 16:27:01 2012
@@ -1,1 +1,1 @@
-/1.3:1-16454
+/1.3:1-16669
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=16670&r1=16669&r2=16670&view=diff
==============================================================================
--- branches/uf_redesign/generic_fns/relax_data.py (original)
+++ branches/uf_redesign/generic_fns/relax_data.py Tue Jun 5 16:27:01 2012
@@ -25,6 +25,7 @@
# Python module imports.
from copy import deepcopy
+from math import modf
from numpy import array, float64, int32, ones, zeros
import string
import sys
@@ -77,6 +78,9 @@
# Check if the type is valid.
if ri_type and ri_type not in VALID_TYPES:
raise RelaxError("The relaxation data type '%s' must be one of %s."
% (ri_type, VALID_TYPES))
+
+ # Frequency checks.
+ frq_checks(frq)
# Initialise the global data for the current pipe if necessary.
if not hasattr(cdp, 'frq'):
@@ -505,6 +509,27 @@
# Print the data.
value.write_data(param=ri_id, file=sys.stdout, return_value=return_value)
+
+
+def frq_checks(frq):
+ """Perform a number of checks on the given frequency.
+
+ @param frq: The proton frequency value.
+ @type frq: float or None
+ """
+
+ # No frequency given.
+ if frq == None:
+ return
+
+ # Make sure the precise value has been supplied.
+ frac, integer = modf(frq / 1e6)
+ if frac == 0.0 or frac > 0.99999:
+ warn(RelaxWarning("The precise spectrometer frequency should be
suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not
acceptable. Please see the 'sfrq' parameter in the Varian procpar file or
the 'SFO1' parameter in the Bruker acqus file."))
+
+ # Check that Hz have been supplied.
+ if frq < 1e6:
+ warn(RelaxWarning("The proton frequency of %s should be in Hz, but
it seems to be in MHz." % frq))
def frq_loop():
@@ -812,6 +837,9 @@
if ri_type not in VALID_TYPES:
raise RelaxError("The relaxation data type '%s' must be one of %s."
% (ri_type, VALID_TYPES))
+ # Frequency checks.
+ frq_checks(frq)
+
# Loop over the file data to create the data structures for packing.
values = []
errors = []
Modified: branches/uf_redesign/prompt/uf_objects.py
URL:
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/prompt/uf_objects.py?rev=16670&r1=16669&r2=16670&view=diff
==============================================================================
--- branches/uf_redesign/prompt/uf_objects.py (original)
+++ branches/uf_redesign/prompt/uf_objects.py Tue Jun 5 16:27:01 2012
@@ -381,6 +381,7 @@
@rtype: str
"""
+ print `status.ps3`
# Initialise.
text = ""
Modified: branches/uf_redesign/specific_fns/model_free/main.py
URL:
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/specific_fns/model_free/main.py?rev=16670&r1=16669&r2=16670&view=diff
==============================================================================
--- branches/uf_redesign/specific_fns/model_free/main.py (original)
+++ branches/uf_redesign/specific_fns/model_free/main.py Tue Jun 5 16:27:01
2012
@@ -38,7 +38,7 @@
from maths_fns.mf import Mf
from minfx.generic import generic_minimise
import specific_fns
-from relax_errors import RelaxError, RelaxFuncSetupError, RelaxInfError,
RelaxInvalidDataError, RelaxLenError, RelaxNaNError, RelaxNoModelError,
RelaxNoPdbError, RelaxNoResError, RelaxNoSequenceError, RelaxNoSpinSpecError,
RelaxNoTensorError, RelaxNoValueError, RelaxNoVectorsError,
RelaxNucleusError, RelaxTensorError
+from relax_errors import RelaxError, RelaxFault, RelaxFuncSetupError,
RelaxInfError, RelaxInvalidDataError, RelaxLenError, RelaxNaNError,
RelaxNoModelError, RelaxNoPdbError, RelaxNoResError, RelaxNoSequenceError,
RelaxNoSpinSpecError, RelaxNoTensorError, RelaxNoValueError,
RelaxNoVectorsError, RelaxNucleusError, RelaxTensorError
from relax_warnings import RelaxDeselectWarning
from user_functions.data import Uf_tables; uf_tables = Uf_tables()
from user_functions.objects import Desc_container
r16670 - in /branches/uf_redesign: ./ generic_fns/relax_data.py prompt/uf_objects.py specific_fns/model_free/main.py