def test_parse_iterator_last_frame():
atoms = [('C', (5.0, 5.0, 5.0)),
('H', (5.6401902064, 5.6401902064, 5.6401902064)),
('H', (4.3598097942, 4.3598097942, 5.6401902063)),
('H', (4.3598097942, 5.6401902063, 4.3598097942)),
('H', (5.6401902063, 4.3598097942, 4.3598097942))]
with open('tests/test_xyz_parser-simple_multiframe_file.xyz', 'r') as f:
s = f.read()
frame_iterator = XYZParser.parse_iter(s)
for (natoms, comment, atomiter) in frame_iterator:
pass
assert natoms == 5
assert comment == 'i = 3, E = -8.0632890314'
assert list(atomiter) == atoms
def test_parse_iterator_last_frame():
atoms = [
('C', (5.0, 5.0, 5.0)),
('H', (5.6401902064, 5.6401902064, 5.6401902064)),
('H', (4.3598097942, 4.3598097942, 5.6401902063)),
('H', (4.3598097942, 5.6401902063, 4.3598097942)),
('H', (5.6401902063, 4.3598097942, 4.3598097942)) ]
with open('tests/test_xyz_parser-simple_multiframe_file.xyz', 'r') as f:
s = f.read()
frame_iterator = XYZParser.parse_iter(s)
for (natoms, comment, atomiter) in frame_iterator:
pass
assert natoms == 5
assert comment == 'i = 3, E = -8.0632890314'
assert list(atomiter) == atoms
#!/usr/bin/env python3
from cp2k.parser import XYZParser
if __name__ == '__main__':
f = open('tests/test_xyz_parser-simple_multiframe_file.xyz', 'r')
s = f.read()
print("\nprint them all")
print("==============")
frame_nr = 0
for (natoms, comment, atomiter) in XYZParser.parse_iter(s):
frame_nr += 1
print("Frame {:0>4d} => natoms : {}, comment : '{}'".format(frame_nr, natoms, comment))
for (sym, (x, y, z)) in atomiter:
print(" {}: {: >30.20f} {:>30.20f} {:>30.20f}".format(sym, x, y, z))
print("")
print("get to the last frame as a tuple")
print("================================")
for last in XYZParser.parse_iter(s):
pass
print(last)
print("")
print("get to the last frame but unpacked")
print("==================================")
for (last_natoms, last_comment, last_atomiter) in XYZParser.parse_iter(s):
pass
print(last_natoms, last_comment, last_atomiter)
#!/usr/bin/env python3
from cp2k.parser import XYZParser
if __name__ == '__main__':
f = open('tests/test_xyz_parser-simple_multiframe_file.xyz', 'r')
s = f.read()
print("\nprint them all")
print("==============")
frame_nr = 0
for (natoms, comment, atomiter) in XYZParser.parse_iter(s):
frame_nr += 1
print("Frame {:0>4d} => natoms : {}, comment : '{}'".format(
frame_nr, natoms, comment))
for (sym, (x, y, z)) in atomiter:
print(" {}: {: >30.20f} {:>30.20f} {:>30.20f}".format(
sym, x, y, z))
print("")
print("get to the last frame as a tuple")
print("================================")
for last in XYZParser.parse_iter(s):
pass
print(last)
print("")
print("get to the last frame but unpacked")
print("==================================")
for (last_natoms, last_comment, last_atomiter) in XYZParser.parse_iter(s):
