def main():
# add some program options
parser = OptionParser(usage = "usage: %prog [options] storage")
from pygmin.storage.database import Database
parser.add_option("--write-disconnect",
dest="writeDPS", action="store_true",
help="generate min.dat and ts.dat to use with disconnectDPS")
parser.add_option("-m",
dest="writeMinima", action="store_true",
help="dump minima to screen")
parser.add_option("-t",
dest="writeTS", action="store_true",
help="dump transition states to screen")
parser.add_option("-d",
dest="write_distances", action="store_true",
help="dump distances to screen")
(options, args) = parser.parse_args()
# print help if no input file is given
if(len(args) != 1):
parser.print_help()
exit(-1)
db = Database(db=args[0])
if(options.writeMinima):
print "List of minima:"
print "---------------"
for m in db.minima():
print "%f\t\tid %d"%(m.energy, m._id)
print "END\n"
if(options.writeTS):
print "List of transition states:"
print "--------------------------"
for ts in db.transition_states():
print "%d\t<->\t%d\tid %d\tenergies %f %f %f"%\
(ts.minimum1._id, ts.minimum2._id, ts._id, ts.minimum1.energy, ts.energy, ts.minimum2.energy)
print "END\n"
if(options.write_distances):
print "List of distances:"
print "--------------------------"
for d in db.distances():
print "%d\t<->\t%d\tid %d\tdistance %f"%\
(d._minimum1_id, d._minimum2_id, d._id, d.dist)
print "END\n"
if(options.writeDPS):
writeDPS(db)
