how to tag ensemble run for Dispatch? about cpptraj HOT 3 CLOSED

Looking at cpptraj's code, TrajinList need to be tagged with 'ENSEMBLE' to get correct result.

No, ensemble is only active when ensemble commands have been issued. In cpptraj trajin means you will be processing one frame at a time and ensemble means you will be processing multiple frames at a time. They have their own functions in CpptrajState, RunNormal() and RunEnsemble() respectively.

Since ProcessInput() calls Dispatch() (Command.cpp, line 295) and in fact the former is just a wrapper around the latter that gets and formats input from a file/STDIN, I really can't say what might be going wrong without seeing an example of your code.

from cpptraj.

I really can't say what might be going wrong without seeing an example of your code.

I will look further.

from cpptraj.

just check and this is due to text string stuff in pytraj. close now.

from cpptraj.