On 7/26/07, gary thompson <garyt.and.sarahb@xxxxxxxxx> wrote:
On 7/23/07, Sebastien Morin < sebastien.morin.1@xxxxxxxxx> wrote:
[snip]
This is part of the changes from the 1.2 to the 1.3 line.
The default CSA value we're talking about here is only the system's CSA
that is used in the test-suite and also in the program when someone doesn't
set a value. That said, the value used by someone can be input in the
scripts like it is the case in the sample scripts (e.g. value.set(name,
-172 * 1e-6, 'csa') ). So, a global default value as is planned in the 1.3
line should be used everywhere except in the sample scripts
most probably the default value should be used in the sample scripts as
well... it will get the users into the good habit of using named constants
I would prefer that we have raw numbers in the script. That will then
not discourage the user from changing the value if they wish. If
instead of
value.set(name, -172 * 1e-6, 'csa')
we have
value.set(name, N15_CSA, 'csa')
in the script then the user is less likely to change the value
(whether this is good or bad is debatable). The other point is that
with the obligatory statement
from physical_constants import N15_CSA
the modified scripts of the user will be less portable if we ever
change file names, constant locations, constant naming, etc.
as an aside as we change things and put in the new csa we ought to still run
against the old tests with the old csa value etc to check that we haven't
changed things other than the csa...
This is the case in the 1.3 line for the
'opt_setup_S2_0_970_te_2048_Rex_0_149()' system test in
'test_suite/system_tests/model_free.py' where the value of -160 ppm is
used. But this is a good point and I won't let these tests change -
only new ones created with the new value. Seb's change to the
spectral density mapping test is very, very minor - the values hardly
change - and not worth having another test for it. However two tests
where the value is set to -172 and -160 ppm could be useful.
Regards,
Edward
Re: CSA & bond length