Esempio n. 1
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def update(fname):
    coords = np.loadtxt("coords")
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    for i in range(len(b.atoms)):
        b.atoms[i].x = coords[i]
    toFullLammps(b, "new.data")
Esempio n. 2
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def update(fname):
    coords = np.loadtxt("coords")
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    for i in range(len(b.atoms)):
        b.atoms[i].x = coords[i]
    toFullLammps(b, "new.data")
Esempio n. 3
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def gen(fname, infile):
    f = open("inp", "r")
    for i in f:
        tokens = i.strip().split()
        nmols = [int(j) for j in tokens]
    print nmols
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    mols = extract_mols(b)
    c = grow_system(b, mols, nmols)
    c.assignAtomTypes()
    toFullLammps(c)
Esempio n. 4
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def gen(fname, infile):
    f = open("inp", "r")
    for i in f:
        tokens = i.strip().split()
        nmols = [int(j) for j in tokens]
    print nmols
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    mols = extract_mols(b)
    c = grow_system(b, mols, nmols)
    c.assignAtomTypes()
    toFullLammps(c)
Esempio n. 5
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def fconv(fname):
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    toPdb(b)
Esempio n. 6
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def fconv(fname):
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    toPdb(b)