Support/FAQ Page
mergeneighbors
mergeneighbors is used to combine outputs from separate nearneighbors runs which may have been separate to parallelize the process or because a process was killed or because there's not enough memory or computer access time or to do it all at once, etc.
mergeneighbors is not used for merging a new set of structures with an existing set of near neighbors.
nearneighbors -UPDATE_FILE
To add new structures to a set of nearneighbors we use "nearneighbors -UPDATE_FILE orig.tdt new.tdt out.tdt" where orig.tdt contains the existing nearneighbors, new.tdt contains the new structures, fingerprinted, and out.tdt will contain the complete and updated nearneighbors list.
Here is an example of updating an existing file of NN data, "foo.orig.nn.tdt" with new structures (fingerprinted) "foo.new.tdt":
#!/bin/sh
#
#############################################################################
# the original NN job
#
nearneighbors -num_processes 3 foo.orig.tdt foo.orig.nn.tdt
#
#############################################################################
# now the new file arrives, "foo.new.tdt"
#
nearneighbors -num_processes 3 \
-UPDATE_FILE foo.orig.nn.tdt \
foo.new.tdt foo.all.nn.tdt
#
jpscan foo.all.nn.tdt > foo.all.jpscan
#
jarpat foo.all.nn.tdt > foo.jp.tdt
#
listclusters -v foo.jp.tdt > foo.cl.tdt