Exemplos de random_lattice_box em Python

Exemplo n.º 1

Arquivo: test_core.py Projeto: moxon6-experiments/chemlab

def test_random():
    '''Testing random made box'''
    from chemlab.db import ChemlabDB
    cdb = ChemlabDB()
    na = Molecule([Atom('Na', [0.0, 0.0, 0.0])])
    cl = Molecule([Atom('Cl', [0.0, 0.0, 0.0])])
    wat = cdb.get("molecule", 'gromacs.spce')

    s = random_lattice_box([na, cl, wat], [160, 160, 160], [4, 4, 4])

Exemplo n.º 2

Arquivo: test_core.py Projeto: yccai/chemlab

def test_random_lattice():
    '''Testing random made box'''
    na = Molecule([Atom('Na', [0.0, 0.0, 0.0])])
    cl = Molecule([Atom('Cl', [0.0, 0.0, 0.0])])
    wat = Molecule.from_arrays(type_array=['O', 'H', 'H'])

    s = random_lattice_box([na, cl, wat], [160, 160, 160], [4, 4, 4])
    eq_(s.dimensions['molecule'], 160 * 3)
    eq_(s.dimensions['atom'], 160 * 5)

Exemplo n.º 3

Arquivo: test_core.py Projeto: chemlab/chemlab

def test_random_lattice():
    '''Testing random made box'''
    na = Molecule([Atom('Na', [0.0, 0.0, 0.0])])
    cl = Molecule([Atom('Cl', [0.0, 0.0, 0.0])])
    wat = Molecule.from_arrays(type_array=['O', 'H', 'H'])

    s = random_lattice_box([na, cl, wat], [160, 160, 160], [4, 4, 4])
    eq_(s.dimensions['molecule'], 160 * 3)
    eq_(s.dimensions['atom'], 160 * 5)

Exemplo n.º 4

Arquivo: test_core.py Projeto: cordor/chemlab

def test_random():
    '''Testing random made box'''
    from chemlab.db import ChemlabDB
    cdb = ChemlabDB()
    na = Molecule([Atom('Na', [0.0, 0.0, 0.0])])
    cl = Molecule([Atom('Cl', [0.0, 0.0, 0.0])])
    wat = cdb.get("molecule", 'gromacs.spce')

    s = random_lattice_box([na, cl, wat], [160, 160, 160], [4, 4, 4])