print("...took %d ms" % ms)
print("\nApplying the constraint...")
t.start()
mols = idcons.update(system)
ms = t.elapsed()
print("...took %d ms" % ms)
return mols
centers = []
for i in range(0,system.nMolecules()):
centers.append( cljff[MolIdx(i)].evaluate().center() )
def printMolecules(mols):
for molnum in mols.molNums():
mol = mols[molnum]
print(molnum, mol, mol.evaluate().center())
print("\nHere are the coordinates of the centers of molecules 10 and 20")
print(centers[10], centers[20])
print("\nTesting centers[0], centers[1]")
mols = testConstraint( [centers[0], centers[1]], system )
print(mols)
printMolecules(mols)
