On Feb 11, 2009, at 9:05 AM, Jeff Ellena wrote:
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
No, that's just the weird way SWIG returns a pointer value. It's fine.
The error message preceeding the premature exit of initMatch3dC.tcl
is:
Neither -pot nor -shiftAssignments defined in call to
recordUnfoldedPositions
Sorry for the unhelpful error message. The most likely cause is a
problem in your readNMRSTARShiftTable or your createShiftAssignments
calls, such that no shiftAssignments were produced.
Try inserting a "puts $saRemarks" after the call to
createShiftAssignments to see what's going on.
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