コード例 #1
0
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")
コード例 #2
0
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")
コード例 #3
0
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)
コード例 #4
0
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)
コード例 #5
0
def fconv(fname):
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    toPdb(b)
コード例 #6
0
def fconv(fname):
    a = FullData(fname)
    b = a.parser()
    b.assignAtomTypes()
    toPdb(b)