[sr #3064] Wish for a GUI user function: nmrpipe -> create NMRPipe-format Peak Table from SPARKY assigment. -- August 02, 2013 - 18:41

URL:
  <http://gna.org/support/?3064>

                 Summary: Wish for a GUI user function: nmrpipe -> create
NMRPipe-format Peak Table from SPARKY assigment.
                 Project: relax
            Submitted by: tlinnet
            Submitted on: Fri 02 Aug 2013 04:41:05 PM GMT
                Category: None
                Priority: 5 - Normal
                Severity: 3 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: None
        Originator Email: 
             Open/Closed: Open
         Discussion Lock: Any
        Operating System: None

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Details:

Input: A SPARKY output file with X and Y in PPM
Input frqX, frqY from OBS MHz
Input sizeX, sizeY from DATA SIZE
Input origX, origY from ORIG Hz
Input swX, swY from SW Hz

-------------------------------------------------------------------
[tlinnet@tomat ft2_data]$ showhdr test.ft2
FILE: test.ft2 DIM: 2 QUAD: Real 2DMODE: States
BYTES: 527360 PRED: 527360 MIN: 0 MAX: 0 VALID: 0
ORDER: 2 1 PIPE: 0 PLANES: 1 513x256x1 Not Transposed

               X-Axis        Y-Axis

DATA SIZE:           513          256
APOD SIZE:           160          128
SW Hz:       2504.882812  1400.020996
OBS MHz:      499.862000    50.655998
ORIG Hz:     2996.960938  5300.190918
DOMAIN:             Freq         Freq
MODE:               Real         Real
NAME:                 H1          N15
--------------------------------------------------------

This is in perl:
$stepX=$swX/$frqX/$sizeX;
$highX=($origX+$swX)/$frqX;
$stepY=$swY/$frqY/$sizeY;
$highY=($origY+$swY)/$frqY;
$i=1;
print "VARS   INDEX X_AXIS Y_AXIS X_PPM Y_PPM VOL ASS\n";
print "FORMAT %5d %9.3f %9.3f %8.3f %8.3f %+e %s\n\n";

open IN, "$sparkyList" or die "Cannot open $sparkyList for read";
        while (<IN>){
                @process = split (/\s+/, $_);
                if ($process[0] eq ""){splice (@process, 0, 1)};
                if ($process[0] ne "Assignment" && $process[0] ne ""){
                        $ptsX=($highX-$process[2])/$stepX;
                        $ptsY=($highY-$process[1])/$stepY;
                        printf "%5d %9.3f %9.3f %8.3f %8.3f %+e
%s\n",$i,$ptsX,$ptsY,$process[2],$process[1],700000,$process[0];
                        $i++;
                };
        };
close (IN);




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