Subject: Re: [nmr_sparky] cyana extensions
From: Tom Goddard
Date: Aug 19, 2011

Previous: 801

Hi Eiso,

  Looking at the code for the ucsfdata program (ucsfdata.cc and ucsffile.cc) I see that all of the options that change the file header values operate on the input file even if you specify an output file.  That is bad unexpected behavior and should be fixed if a new Sparky release is ever made.  Not much point in specifying an output file the way it currently works.  For now the way to proceed is to copy your file then use ucsfdata on the copy without specifying an output file:

    % cp t.ucsf t2.ucsf
    % ucsfdata -o1 27.7697 t2.ucsf


  Tom


Eiso AB wrote:
 

hi Tom,

this looks like a bug in ucsfdata:

when I try to modify the downfield chemical shift and write to a new
ucsf file
it looks like both the inoput and output file are modified (see below).

or am I doing something wrong?

thanks, Eiso

% bruk2ucsf pdata/1/2rr t.ucsf
% cp t.ucsf t2.ucsf
% ucsfdata t2.ucsf
axis w1 w2
nucleus 13C 1H
matrix size 2048 2048
block size 64 64
upfield ppm 6.014 -2.251
downfield ppm 26.014 11.775
spectrum width Hz 3018.102 8417.509
transmitter MHz 150.905 600.133
% ucsfdata t.ucsf
axis w1 w2
nucleus 13C 1H
matrix size 2048 2048
block size 64 64
upfield ppm 6.014 -2.251
downfield ppm 26.014 11.775
spectrum width Hz 3018.102 8417.509
transmitter MHz 150.905 600.133
% ucsfdata -o1 27.7697 -o t2.ucsf t.ucsf
% ucsfdata t.ucsf
axis w1 w2
nucleus 13C 1H
matrix size 2048 2048
block size 64 64
upfield ppm 7.770 -2.251
downfield ppm 27.770 11.775
spectrum width Hz 3018.102 8417.509
transmitter MHz 150.905 600.133
% ucsfdata t2.ucsf
axis w1 w2
nucleus 13C 1H
matrix size 2048 2048
block size 64 64
upfield ppm 7.770 -2.251
downfield ppm 27.770 11.775
spectrum width Hz 3018.102 8417.509
transmitter MHz 150.905 600.133