On Mon, Mar 29, 2010 at 6:02 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi Jason,
>
> Good catch - the checkCoordinates() routine was not correctly testing for
> box coords when the trajectory is only one frame long. This patch should fix
> it - apply in the ptraj source directory (full details are at the top of the
> patch file). Let me know if this fixes the problem.
Works like a charm!
Thanks!
Jason
>
> -Dan
>
> On Mon, Mar 29, 2010 at 4:57 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
>> Hello,
>>
>> I've encountered an issue with ptraj that is probably rarely used but
>> is quite easy to reproduce:
>>
>> trajin mdcrd 1 1 1
>>
>> trajout frame.mdcrd
>>
>> This returns the following:
>>
>> checkCoordinates(): Could not predict number of frames for AMBER
>> trajectory file: _MMPBSA_complex.mdcrd
>> If this is not a compressed file then there is a problem
>>
>> WARNING in safe_close(): Attempting to close a NULL FILE and buffer!
>>
>> It appears as though ptraj is having some difficulties with
>> single-frame trajectory files.
>>
>> All the best,
>> Jason
>>
>> --
>> ---------------------------------------
>> Jason M. Swails
>> Quantum Theory Project,
>> University of Florida
>> Ph.D. Graduate Student
>> 352-392-4032
>>
>> _______________________________________________
>> AMBER-Developers mailing list
>> AMBER-Developers.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber-developers
>>
>
>
>
> --
> -------------------------
> Daniel R. Roe
> Postdoctoral Associate
> SAS - Chemistry & Chemical Biology
> 610 Taylor Road
> Piscataway, NJ 08854
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Mon Mar 29 2010 - 15:30:04 PDT
