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@drroe drroe commented Jun 19, 2018

Adds two new command line flags:

	-ya <args>       : * Input trajectory file arguments.
	-xa <args>       : * Output trajectory file arguments.

This allows passing any trajin or trajout arguments to input/output trajectories specified on the command line. If fewer arguments are specified than trajectories, the last specified argument will be used for remaining trajectories. E.g.

cpptraj -p tz2.parm7 -y traj1.nc -y traj2.nc -y traj3.nc -ya "1 last 10"

is equivalent to the input

parm tz2.parm7
trajin traj1.nc 1 last 10
trajin traj2.nc 1 last 10
trajin traj3.nc 1 last 10

There is now some autodetection of files on the command line. Previously the only acceptable invocation with files and without command line flags was

cpptraj <topology> <input>

Now, topology/trajectory files can be specified with any order and cpptraj will detect them; other files are assumed to be cpptraj input.

Instances of "MPI threads" and similar have been changed to "MPI processes" to better distinguish from OpenMP threads. OpenMP-enabled cpptraj will now also print the max number of available OpenMP threads (similar to how number of MPI processes is reported).

Daniel R. Roe added 23 commits June 18, 2018 09:12
…gc/argv to take advantage of things like quote enclosure
… on command line to be position-independent. Add detection of input trajectory files on command line.
…s - only use 'threads' to refer to OpenMP. Report on number of OpenMP threads at beginning of run in additon to MPI processes.
… changed (addition of new flags, file autodetection, order of topology/input without flags no longer matters).
…of middle - no functionality has actually changed, just enhancements added.
…f not in the "classic" command line position.
@drroe drroe self-assigned this Jun 19, 2018
…e or patience right now to debug it cross-platform.
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