Exemplos de xtc em Python

Exemplo n.º 1

Arquivo: test.py Projeto: xowler/xtc

def xtc():
    from pyxtc import pyxtc as xtc
    print "TESTING XTC"
    try:
        xtc("doesnotexist.xtc")
        e = 0
    except:
        e = 1
    check(e, 1, "File does not exist")
    # Number of atoms
    f = xtc("../test.xtc")
    check(f.natoms, 314, "Number of atoms")
    #Frame reading
    nframes = 0
    while 1:
        if f.next():
            nframes = nframes + 1
        else:
            break
    check(nframes, 100, "Number of frames")
    check(3.649, f.x[f.natoms - 1][2], "Position of an atom")

Exemplo n.º 2

Arquivo: test.py Projeto: xowler/xtc

def xtc():
    from pyxtc import pyxtc as xtc

    print "TESTING XTC"
    try:
        xtc("doesnotexist.xtc")
        e = 0
    except:
        e = 1
    check(e, 1, "File does not exist")
    # Number of atoms
    f = xtc("../test.xtc")
    check(f.natoms, 314, "Number of atoms")
    # Frame reading
    nframes = 0
    while 1:
        if f.next():
            nframes = nframes + 1
        else:
            break
    check(nframes, 100, "Number of frames")
    check(3.649, f.x[f.natoms - 1][2], "Position of an atom")

Exemplo n.º 3

Arquivo: test.py Projeto: xowler/xtc

# -------------------------XTC--------------------
# File does not exist
def xtc():
    from pyxtc import pyxtc as xtc

    print "TESTING XTC"
    try:
        xtc("doesnotexist.xtc")
        e = 0
    except:
        e = 1
    check(e, 1, "File does not exist")
    # Number of atoms
    f = xtc("../test.xtc")
    check(f.natoms, 314, "Number of atoms")
    # Frame reading
    nframes = 0
    while 1:
        if f.next():
            nframes = nframes + 1
        else:
            break
    check(nframes, 100, "Number of frames")
    check(3.649, f.x[f.natoms - 1][2], "Position of an atom")


# import ipdb; ipdb.set_trace();

xtc()

Exemplo n.º 4

Arquivo: test.py Projeto: xowler/xtc

#-------------------------XTC--------------------
#File does not exist
def xtc():
    from pyxtc import pyxtc as xtc
    print "TESTING XTC"
    try:
        xtc("doesnotexist.xtc")
        e = 0
    except:
        e = 1
    check(e, 1, "File does not exist")
    # Number of atoms
    f = xtc("../test.xtc")
    check(f.natoms, 314, "Number of atoms")
    #Frame reading
    nframes = 0
    while 1:
        if f.next():
            nframes = nframes + 1
        else:
            break
    check(nframes, 100, "Number of frames")
    check(3.649, f.x[f.natoms - 1][2], "Position of an atom")


#import ipdb; ipdb.set_trace();

xtc()