from mmtk import *
from Database import BlueprintHook


ff = GenericForceField('mm3')
world = InfiniteUniverse(ff)
layer = Group('kaehler_a_layer')
si_layer = Group('kaehler_si_layer')
join = Joiner(layer)
join.joinGroups(layer.hookup, layer.hookdown)
join.joinGroups(join.getIntermediateResult().hookup, si_layer.hookdown)
join.joinGroups(join.getIntermediateResult().hookup, layer.hookdown)
join.joinGroups(join.getIntermediateResult().hookup, layer.hookdown)
result = join.getResult()
try:
    result.setPositions(ff)
except ConformationError, msg:
    print 'ConformationError',msg

#result.printDihedrals()
#print 'calcDanglingBonds'
#result.calcDanglingBonds(ff)
#result.printDanglingBonds()
#result.hydrogenateDanglingBonds(ff)
#result.printDanglingBonds()

#save(result,'result.kaehlerb')
world.group = result
#minimizer = ConjugateGradientMinimizer(world, log = (0, None, 50, stdout,
#						     ("energy",)))
#minimizer(convergence = 1.e-3, steps = 25)

from ConfigIO import OutputFile
fmt = OutputFile('PDB/resultk.pdb', 'pdb.connect')
fmt.write(result)
fmt.close()

if 1:
    import RasMol
    ras_session = RasMol.RasMol(world, 1)
    ras_session.Interact()