Closed andreasprlic closed 9 years ago
This parameter makes a big difference for detection of the local symmetry that is in 1e9q.B. The global alignment also find symmetry, but the exact symmetric motif does not get detected precisely.
CeSymm ceSymm = new CeSymm();
CeParameters params = (CeParameters) ceSymm.getParameters();
if ( params == null) {
params = new CeParameters();
ceSymm.setParameters(params);
}
params.setMaxOptRMSD(3.0);
also 1hiv.A gets much better with max RMSD of 3.0
It should be easy to add an option to CESymmMain in symmetry-tools. Any other parameters we should expose?
Now we have all the CE parameters exposed, because CeSymmParameters implements CEParameters.
CE has a parameter for the maximum RMSD at which to stop optimizing the alignment. Can we expose this parameter also for CE-Symm?