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
# ============================================================