multitraj.jl: add the example script for processing multiple trajecto…

…ries

scripts/multitraj.jl

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+using ISOKANN:
+    ISOKANN,
+    load_trajectory,
+    restricted_localpdistinds,
+    pdists,
+    atom_indices,
+    data_from_trajectory,
+    lastcat
+
+DATADIR = "/data/numerik/ag_cmd/trajectory_transfers_for_isokann/data/8EF5_500ns_pka_7.4_no_capping_310.10C"
+MAXRADIUS = 0.5 # angstrom
+STRIDE = 10
+
+trajfiles = ["$DATADIR/traj.dcd" for i in 1:2]
+pdbfile = "$DATADIR/struct.pdb"
+
+
+molecule = load_trajectory(pdbfile, top=pdbfile)
+pdist_inds = restricted_localpdistinds(molecule, MAXRADIUS, atom_indices(pdbfile, "not water and name==CA"))
+
+
+datas = map(trajfiles) do trajfile
+    traj = load_trajectory(trajfile, top=pdbfile, stride=STRIDE)
+    feats = pdists(traj, pdist_inds)
+    data = data_from_trajectory(feats, reverse=true)
+end
+
+mergedata(d1, d2) = lastcat.(d1, d2)
+
+data = reduce(mergedata, datas)
+
+iso = Iso2(data)
+run!(iso, 1000)