atom selection in xp3.851

Michael Nilges nilges at NMR.EMBL-Heidelberg.DE
Thu Jul 24 11:12:27 EST 1997


Isabelle Phan wrote
> Dear All,
>
> Please can anyone explain to me why $name is not replaced by its value
> in the following statement:
>
> X-PLOR>for $resid in ( 7 8 31)loop meth
> FOR LOOP: symbol RESID set to    7.00000     (real)
> X-PLOR>  eval ($name = "HA*")
> EVALUATE: symbol $NAME set to "HA*" (string)
> X-PLOR>  coor sele= (segid "" and resid $resid and name $name) end
> SELRPN:      0 atoms have been selected out of    621
> ^^^
> COOR: using atom subset.
> X-PLOR>  coor sele= (segid "" and resid $resid and name HA*) end
> SELRPN:      2 atoms have been selected out of    621
> ^^^
> COOR: using atom subset.
>
> --


The convention has changed such that wildcards in string variables  are not  
translated any more; an atom HA* (with an asterisk in the name) is selected  
in your case.

The workaround for the above script is using the new bondedto selection:

 eval ($name = "HA1")
 coor sele= (segid "" and resid $resid
             and bondedto (bondedto (name $name)) and name h*)

bondedto (bondedto (name ha1))
 selects all atoms that are bonded to the heavy atom that is bonded to ha1.






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