David A. Case wrote:
>Some more playing with sleap yields this:
>
>1. solvateOct is not implemented. This is a pretty important command.
>
>
It has been added now. Please the test case
"leaptst/solvate/Run.solvateoct",
tleap result is also included in the directory as "leap_hpvoct.pdb", the
two result
are almost the same.
>2. sleap gave a good message: "solvatoct: command not found!", but after
>that, it continued on with the next command. We need to think about some way
>to distinguish between interactive and non-interactive environments.
>
>Probably, using stdin should be "interactive", but using "-f" should be
>non-interactive. Then, in non-interactive mode, a missing command should be a
>fatal error
>This way, if someone just mis-spells a command in interactive mode, they can
>fix it, but in a "batch" mode, we want to flag errors, and quit.
>
>Does this make sense? Better suggestions are welcome.
>
>
I have add an env "batch" when it has been turned on, sleap will stop
at the first error it met. It is turned on when "-f" option is used. In
interactive mode, it can be turned on by "set default batch on"
>...dac
>
>
>
>
>
Sincerely,
Wei
Received on Sun Apr 22 2007 - 06:07:44 PDT
