Hi,
I'm again wrestling with starting up PASD from NMRView data sets. I've
generated a shift list in nmrstar format and converted the NMRView crosspeak
files into xeasy using the ccpn formatConverter (and fixed up the header a bit).
using xplor-nih-2.21, and starting with xplor -tcl initMatch3dN.tcl, I get the
to the standard3dInitMatch section without errors, but that part gives me:
Neither -pot nor -shiftAssignments defined in call to recordUnfoldedPositions
while executing
"error "Neither -pot nor -shiftAssignments defined in call to
recordUnfoldedPositions""
(procedure "recordUnfoldedPositions" line 7)
invoked from within
"recordUnfoldedPositions -shiftAssignments [concat
$fromSAs $toSAs] -fromProtonSpectralRange $fromProtonRange ..."
(procedure "match3d" line 79)
invoked from within
"match3d -peakList [$pot peaks] -fromProtonTolerancePPM $fromProtonBroadTol
-fromProtonSpectralRangePPM $fromProtonRange -fromHeavyatomTolerancePP..."
(procedure "standard3dInitMatch" line 67)
invoked from within
"standard3dInitMatch -pot $noe \
-fromProtonSpectralRangePPM [list 6.0 11.0] \
-fromHeavyatomSpectralRangePPM [list 106.0 128.0] \
-toProt..."
TCL>
Since I'm using NMRView->xeasy peak lists, I've defined the spectral widths
using [list ...]
standard3dInitMatch -pot $noe \
-fromProtonSpectralRangePPM [list 6.0 11.0] \
-fromHeavyatomSpectralRangePPM [list 106.0 128.0] \
-toProtonSpectralRangePPM [list -2.0 11.0] \
-basePhase positive \
-exceptionsFileName ./3dn.exceptions \
-peakFileName ./3dn_pass1.peaks \
-shiftAssignmentsFileName ./3dn_pass1.shiftAssignments \
-peakRemarksVariableName peakRemarks \
-saRemarksVariableName saRemarks
How do I proceed here? I could convert my peak lists into capp format if I
knew what it entails.
Thanks,
Dave
