how to tag ensemble run for Dispatch?

[hainm]

So I have two situations with identical input but giving different result

input

parm ala2.99sb.mbondi2.parm7
trajin rem.nc.000 remdtraj remdtrajtemp 300.
rms out test.dat

If using Command::ProcessInput(CpptrajState&, std::string const&) to load to CpptrajState, I got what I am expecting (rmsd calculation for only 300-K frames).

however, I am using 'Command:Dispatch` to dispatch each line of above input (with CpptrajState), I got rmsd for rem.nc.000 instead.

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

So my question is

• how to tag it with current CpptrajState
• is it possible to make RunEnsemble so we don't need to tag at all.
• what's your best solution?

[drroe]

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.

[hainm]

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

I will look further.

[hainm]

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