Hi,
I am using a nmrstar assignment file and nmrpipe noe peak file with
initMatch3dC.tcl and have adjusted it
as suggested in the xplornih support email archive but am getting an error
message.
I also get output that I don't understand following
set noe [create_MarvinNOEPotential marv]
Does the following xplor output indicate that there is be a problem with
setting $noe?
TCL>set noe [create_MarvinNOEPotential marv]
_b06baf0000000000_p_rc_DerivedPotTMarvinNOEPotential_t
The error message preceeding the premature exit of initMatch3dC.tcl is:
Neither -pot nor -shiftAssignments defined in call to
recordUnfoldedPositions
TCL>
TCL>
TCL>puts $errorInfo
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 -0.01025 9.006] \
-fromHeavyatomSpectralRangePPM [list 7.827 77.54] \
-..."
TCL>
TCL>exit
The entire xplor output is attached. What do I need to do to avoid the above
error?
A 2/25/2008 post in the support email archive indicates that sparky
assignment and noe peak tables can be used in initMatch*tcl. What
modifications are required?
For example is there a readSparkyShiftTable and process3dCSparkyPeakTable?
Thanks,
Jeff
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