Hi Lachele,
I just checked in a bugfix which should resolve the second problem you have encountered.
e.g. "sparm type does not exist". Would you please check it out and give sleap another try?
I will need some more time to implement the in-line comment thing.
Thank you very much!
Sincerely,
Wei
On Dec 9, 2009, at 3:53 PM, Lachele Foley wrote:
> I'm trying to make sure the AmberTools documentation examples work for sleap this time around and found these. Sorry I didn't find them before...
>
> 1] sleap doesn't allow in-line comments like tleap does. I love to comment my code, especially when sharing. It would be great if it were possible to do that though I admit this isn't critical. If not made consistent with tleap, the difference should at least be documented. For example, in tleap I can successfully do something like:
>
> impose glycan {3 2} { {C1 O4 C4 H4 0.0} } # set psi between 4YB & 4YB
>
> ...but in sleap, this happens:
>
> [gtkleap]$ impose glycan {3 2} { {C1 O4 C4 H4 0.0} } # set psi between 4YB & 4YB
> Error: wrong number of arguments
>
>
> 2] tleap happily builds me a topology and coordinate set from the attached input (see also the output), but sleap gives the following:
>
> [gtkleap]$ saveamberparm glycan glycan.top glycan.crd
> Error: sparm type does not exist!
>
>
> 3] I have no clue what that last error message means (sleap doesn't know the parm type?). I checked the manual and the term 'sparm' doesn't appear. The programmer's guide mentions 'sparm', but only in the context of a declaration. I realize it might be a tough order to fill, but either making the error messages more descriptive or documenting them well would be very useful.
>
>
> :-) Lachele
> --
> B. Lachele Foley, PhD '92,'02
> Assistant Research Scientist
> Complex Carbohydrate Research Center, UGA
> 706-542-0263
> lfoley.ccrc.uga.edu<linear.leapin><linear.sleapin><tleap.out><sleap.out>_______________________________________________
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Received on Wed Dec 09 2009 - 20:30:02 PST
