Python System.__copy__ Exemples

Exemple #1

Fichier : testsystem.py Projet : Alwnikrotikz/sire

for i in range(1, mols.nMolecules()):
    mol = mols.moleculeAt(i).molecule()

    mol = mol.edit().rename( MolName("T4P") ) \
                    .setProperty("charge", charges) \
                    .setProperty("LJ", ljs) \
             .commit()

    cljff.add(mol)

ms = t.elapsed()
print("Parameterised all of the water molecules (in %d ms)!" % ms)

system = System()

system.add(cljff)

t.start()
nrg = system.energy()
ms = t.elapsed()

print("System energy = %s  -  took %d ms" % (nrg, ms))

copy_system = system.__copy__()

t.start()
nrg = system.energy()
ms = t.elapsed()

print("System energy = %s  -  took %d ms" % (nrg, ms))

Exemple #2

Fichier : testsystem.py Projet : michellab/SireTests

for i in range(1, mols.nMolecules()):
    mol = mols.moleculeAt(i).molecule()

    mol = mol.edit().rename( MolName("T4P") ) \
                    .setProperty("charge", charges) \
                    .setProperty("LJ", ljs) \
             .commit()

    cljff.add(mol)

ms = t.elapsed()
print("Parameterised all of the water molecules (in %d ms)!" % ms)

system = System()

system.add(cljff)

t.start()
nrg = system.energy()
ms = t.elapsed()

print("System energy = %s  -  took %d ms" % (nrg, ms))

copy_system = system.__copy__()

t.start()
nrg = system.energy()
ms = t.elapsed()

print("System energy = %s  -  took %d ms" % (nrg, ms))