Hi Jason,
Thanks; the tough part for me is that "debug_frc" needs to know if it's being called for the first time or not (in a given run). I don't know what's the cleanest way to do this; do you think specifying a global variable (and incrementing it every time debug_frc is called) is the way to go?
The alternate option is to add a logical to the debug_frc input arguments. However, I would rather not change the input arguments to existing functions because I don't want to break anything.
Thanks,
- Lee-Ping
----- Original Message -----
From: "Jason Swails" <jason.swails.gmail.com>
To: "AMBER Mailing List" <amber.ambermd.org>
Sent: Tuesday, May 29, 2012 10:33:22 AM
Subject: Re: [AMBER] Looping over a trajectory
On Tue, May 29, 2012 at 10:29 AM, Lee-Ping Wang <leeping.stanford.edu>wrote:
>
> Regarding appended files, there's the small issue that the user could
> accidentally append a file from the previous run. It makes the most sense
> for the file to be deleted at the start of the calculation, but subsequent
> force dumps should append to the file. Is there a standard way to do this?
>
Sure -- the first time you open the file, open it with the "overwrite"
mode. Open it with "Append" mode every other time.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue May 29 2012 - 11:00:04 PDT
