print x, i += 1 if i > 16: break break print n += 1 # --- print the name of the space group print "\tGroup:", spacegroup = G.spaceGroup print "\t%s" % spacegroup.name # --- look net up in RCSR and print symbol, if found print "\tRCSR:", found = archive.get(key) if found: print "\t%s" % found.name else: print "\tnot found" # --- print out the minimal graph in canonical form (the Systre key) print "\tCode:", print "\t%s" % key # --- print out the barycentric positions for the canonical form print "\tPositions:" canonical = G.canonical() pos = canonical.barycentricPlacement() for v in canonical.nodes(): print "\t\t%s" % v.id(),
# --- make sure this works from within .jar files and such stream = ClassLoader.getSystemResourceAsStream(path) reader = BufferedReader(InputStreamReader(stream)) archive.addAll(reader) # --- create an empty archive archive = Archive("1.0") # --- add entries from RCSR and zeolite archive files archive_read(archive, "org/gavrog/apps/systre/rcsr.arc") archive_read(archive, "org/gavrog/apps/systre/zeolites.arc") # ============================================================ # Main loop: read nets and print their symbols if found # ============================================================ for G in Net.iterator(sys.argv[1]): if not G.isLocallyStable(): print ">>>unstable<<<" else: found = archive.get(G.minimalImage().systreKey) if found: print "%s" % found.name else: print ">>>unknown<<<" # ============================================================ # EOF # ============================================================
print x, i += 1 if i > 16: break break print n += 1 # --- print the name of the space group print "\tGroup:", spacegroup = G.spaceGroup print "\t%s" % spacegroup.name # --- look net up in RCSR and print symbol, if found print "\tRCSR:", found = archive.get(key) if found: print "\t%s" % found.name else: print "\tnot found" # --- print out the barycentric positions print "\tPositions:" pos = G.barycentricPlacement() for v in G.nodes(): print "\t\t%s" % v.id(), p = pos[v] for i in range(p.dimension): print "%9.5f" % p[i], print
# --- make sure this works from within .jar files and such stream = ClassLoader.getSystemResourceAsStream(path) reader = BufferedReader(InputStreamReader(stream)) archive.addAll(reader) # --- create an empty archive archive = Archive("1.0") # --- add entries from RCSR and zeolite archive files archive_read(archive, "org/gavrog/apps/systre/rcsr.arc") archive_read(archive, "org/gavrog/apps/systre/zeolites.arc") # ============================================================ # Main loop: read nets and print their symbols if found # ============================================================ for G in Net.iterator(sys.argv[1]): if not G.isLocallyStable(): print ">>>unstable<<<" else: found = archive.get(G.minimalImage().systreKey) if found: print "%s" % found.name else: print ">>>unknown<<<" # ============================================================ # EOF # ============================================================