Hi Noel,
Sorry for the long delay. I've started reviewing the confab branch.
and calcrmsd executables in there, but I plan to remove them as they
are replaced by the --confab op and -oconfabreport format.
I think we definitely need a rmsd command-line tool. There seems to be an unmet
need
I don't disagree about having a calcrmsd, but the executable provided
as part of confab is not an all-purpose RMSD calculator. It's pretty
specific for the Confab output, hence the 'rename' to confabreport
format.
I would argue for a separate calcrmsd executable that covered the
common use cases
I would argue for a separate calcrmsd executable that covered the
common use cases (first against rest, all-against-all, include
hydrogens, include symmetry, perform least-squares alignment).
As someone reminded me, there's tools/obrms.cpp now. (Maybe we should rename to
obrmsd.cpp). That
