Hi Edward,
I've been using the 1.3.6. version of Relax today. It is excellent at
recognising the Analysis2.1 Sparky formatted files now, thank you Edward,
but I thought I might try using my old lists and changing the int_method
function in Relax curve fit from 'height' to 'volume' (as they were volume
all along!) to see what answers I get - will it get me accurated results -
in the manual, it says that error is calculated in the same way as long
as you have replicated spectra for either height or volume - is this true?
Apart from these queries I think I've come across a problem... In the test
suite, using 'height' as the in_method function, there are no problems.
But when you change to 'point_sum' or 'point sum' as it says in the manual
(tried both), the program says the options are height, volume or other.
I've tried putting in 'volume', but I get the following error.
-----------------------------
relax> spectrum.replicated(spectrum_ids=['T2_ncyc1_ave', 'T2_ncyc1b_ave'])
relax> spectrum.replicated(spectrum_ids=['T2_ncyc4_ave', 'T2_ncyc4b_ave'])
relax> spectrum.replicated(spectrum_ids=['T2_ncyc9_ave', 'T2_ncyc9b_ave'])
relax> spectrum.replicated(spectrum_ids=['T2_ncyc11_ave', 'T2_ncyc11b_ave'])
relax> spectrum.error_analysis()
Intensity measure: Peak volumes.
Replicated spectra: Yes.
RelaxError: This function has not yet been implemented.
-----------------------------
Is this a problem from changing between 'point sum' and 'volume'
nomenclature at some point?
Madeleine Strickland
MCJC Group
N317, School of Chemistry, Bristol University
Relax 1.3.6 volume/point sum