def next(self):
num_crds_left = self.num_crds
crd_per_line = self.crd_per_line
crd_len = self.crd_len
crds = []
f = self.file
while num_crds_left > 0:
line = f.next()
num_on_line = min(num_crds_left, crd_per_line)
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line+1), crd_len):
crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
num_crds_left -= num_on_line
if not self.box:
return np.array(crds)
line = f.next()
num_on_line = len(line)/crd_len
box_crds = []
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line+1), crd_len):
box_crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
return np.array(crds), np.array(box_crds)
def next(self):
f = self.file
self.num_atoms = int(f.next())
crd_per_line = self.crd_per_line
crd_len = self.crd_len
crds = []
num_crds_left = 3 * self.num_atoms
while num_crds_left > 0:
line = f.next()
num_on_line = min(num_crds_left, crd_per_line)
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line+1), crd_len):
crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
num_crds_left -= num_on_line
if not self.dynamics and not self.box:
return np.array(crds)
if self.dynamics:
num_crds_left = self.num_crds
vel_crds = []
while num_crds_left > 0:
line = f.next()
num_on_line = min(num_crds_left, crd_per_line)
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line+1), crd_len):
vel_crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
num_crds_left -= num_on_line
if not self.box:
return np.array(crds), np.array(vel_crds)
line = f.next()
num_on_line = len(line)/crd_len
box_crds = []
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line+1), crd_len):
box_crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
if self.dynamics:
return np.array(crds), np.array(vel_crds), np.array(box_crds)
return np.array(crds), np.array(box_crds)
def next(self):
f = self.file
self.num_atoms = int(f.next())
crd_per_line = self.crd_per_line
crd_len = self.crd_len
crds = []
num_crds_left = 3 * self.num_atoms
while num_crds_left > 0:
line = f.next()
num_on_line = min(num_crds_left, crd_per_line)
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line + 1),
crd_len):
crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
num_crds_left -= num_on_line
if not self.dynamics and not self.box:
return np.array(crds)
if self.dynamics:
num_crds_left = self.num_crds
vel_crds = []
while num_crds_left > 0:
line = f.next()
num_on_line = min(num_crds_left, crd_per_line)
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line + 1),
crd_len):
vel_crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
num_crds_left -= num_on_line
if not self.box:
return np.array(crds), np.array(vel_crds)
line = f.next()
num_on_line = len(line) / crd_len
box_crds = []
last_idx = 0
for next_idx in xrange(crd_len, crd_len * (num_on_line + 1), crd_len):
box_crds.append(floatx(line[last_idx:next_idx]))
last_idx = next_idx
if self.dynamics:
return np.array(crds), np.array(vel_crds), np.array(box_crds)
return np.array(crds), np.array(box_crds)
