print("\nFEWPOINTS") idcons.useFewPointsAlgorithm() mols = idcons.update(system) print(mols) printMolecules(mols) print("\nMANYPOINTS") idcons.useManyPointsAlgorithm() mols = idcons.update(system) print(mols) printMolecules(mols) print("\nAPPLICATION TEST") idcons = IdentityConstraint( [centers[99], centers[100], centers[101], centers[102]], system[MGIdx(0)] ) mols = idcons.update(system) print("\nDEFAULT") print(mols) printMolecules(mols) print("\nUPDATING SYSTEM") print(system.version()) system.update(mols) print(system.version()) mols = idcons.update(system) print("\nPOST-UPDATE") print(mols) printMolecules(mols)