Python_MinimizeRMSD

How can I minimize the RMSD of two Systems?

This can be done with BALL's StructureMapper First, map the two systems onto each other can be done using the StructureMapper.

After successful mapping, the RMSD can be easily computed calling its function calculateRMSD().

{{{ #!python

get the first and the second system of BALLView

a = getSystems()[0] b = getSystems()[1]

map both systems

sm = StructureMapper(a, b)

print the previous RMSD

print "Pre-Match RMSD: ", sm.calculateRMSD()

compute the RMSD of the mapped systems

rmsd = RMSDMinimizer.minimizeRMSD(a, b)

trigger BALLView to update its scene

getMainControl().updateRepresentationsOf(b)

and print the mapped RMSD

print "Matched RMSD:", rmsd }}}