def vel_verlet_step(pos_list, vel_list, sp):
"""The velocity Verlet algorithm,
returning position and velocity matrices"""
with timing('force_list'):
if sp.use_numba:
F = force_list_numba(pos_list, sp.L, sp.eps, sp.sigma, sp.rc)
elif sp.use_cython:
F = ljc.force_list(pos_list, sp)
elif sp.use_fortran:
F = ljf.force_list(pos_list, sp.L, sp.eps, sp.sigma, sp.rc, np.linalg.inv)
elif sp.use_cfortran:
F = ljcf.force_list(pos_list, sp)
else:
F = force_list(pos_list, sp)
pos_list2 = pos_list + vel_list * sp.dt + F * sp.dt**2 / 2
with timing('force_list'):
if sp.use_numba:
F2 = force_list_numba(pos_list2, sp.L, sp.eps, sp.sigma, sp.rc)
elif sp.use_cython:
F2 = ljc.force_list(pos_list2, sp)
elif sp.use_fortran:
F2 = ljf.force_list(pos_list2, sp.L, sp.eps, sp.sigma, sp.rc, np.linalg.inv)
elif sp.use_cfortran:
F2 = ljcf.force_list(pos_list2, sp)
else:
F2 = force_list(pos_list2, sp)
vel_list2 = vel_list + (F + F2) * sp.dt / 2
Npasses = np.sum(pos_list2 - pos_list2 % sp.L != 0, axis=1)
pos_list2 = pos_list2 % sp.L
return pos_list2, vel_list2, Npasses
def integrate(pos_list, vel_list, sp):
"""
Verlet integration for Nt steps.
Save each thermo-multiple step into xyz_frames.
Mass set to 1.0.
"""
# N = pos_list.shape[0]
# Nframes = int(sp.Nt // sp.thermo)
n_fr = 1
# xyz_frames = np.zeros((N, 3, Nframes))
E = np.zeros(sp.Nt)
T = np.zeros(sp.Nt)
# 1st Verlet step
with timing('force_list'):
if sp.use_numba:
F = force_list_numba(pos_list, sp.L, sp.eps, sp.sigma, sp.rc)
elif sp.use_cython:
F = ljc.force_list(pos_list, sp)
else:
F = force_list(pos_list, sp)
pos_list = pos_list + vel_list * sp.dt + F * sp.dt**2 / 2
with timing('tot_PE'):
if sp.use_numba:
E[0] = tot_KE(vel_list) + tot_PE_numba(pos_list, sp.eps, sp.sigma, sp.rc)
elif sp.use_cython:
E[0] = tot_KE(vel_list) + ljc.tot_PE(pos_list, sp)
else:
E[0] = tot_KE(vel_list) + tot_PE(pos_list, sp)
T[0] = temperature(vel_list)
# Other steps
for i in range(1, sp.Nt):
pos_list, vel_list, Npasses = vel_verlet_step(pos_list, vel_list, sp)
with timing('tot_PE'):
if sp.use_numba:
E[i] = tot_KE(vel_list) + tot_PE_numba(pos_list, sp.eps, sp.sigma, sp.rc)
elif sp.use_cython:
E[i] = tot_KE(vel_list) + ljc.tot_PE(pos_list, sp)
else:
E[i] = tot_KE(vel_list) + tot_PE(pos_list, sp)
T[i] = temperature(vel_list)
if i % sp.thermo == 0:
# xyz_frames[:, :, n_fr] = pos_list
if sp.dump:
fname = "Dump/dump_" + str(i*sp.thermo) + ".xyz"
save_xyzmatrix(fname, pos_list)
print("Step: %i, Temperature: %f" % (i, T[i]))
n_fr += 1
# return xyz_frames, E
return E
def from_classifier_no_cv(cls, classifier, X, y, pos_label=1):
"""
Create BaseValidationOutput object from cross validation of classifier
"""
X = X if type(X) is pd.core.frame.DataFrame else pd.DataFrame(X)
y = y if type(y) is pd.core.series.Series else pd.Series(y)
df = pd.DataFrame(columns=cls.output_columns)
feature_importances = []
logger.debug('Fitting model')
with timing(logger, 'model fit'):
classifier.fit(X, y)
true_col = [int(x) for x in pd.Series(y.tolist()) == pos_label]
pred_col = classifier.predict_proba(X)[:, pos_label].tolist()
fold_col = [0] * len(true_col)
data = np.matrix([true_col, pred_col, fold_col])
df = df.append(pd.DataFrame(data.T, columns=cls.output_columns),
ignore_index=True)
feature_importances.append(
BaseValidationOutput.get_feature_importances(classifier))
df[cls.true_col] = df[cls.true_col].astype(int)
df[cls.fold_col] = df[cls.fold_col].astype(int)
feature_importances = pd.DataFrame(feature_importances,
columns=X.columns)
return cls(df, feature_importances)
def updatestate(self):
self.erate = self.size / 200
self.fat /= 1.01
tmvx = self.velx
tmvy = self.vely
self.px += self.velx
self.py += self.vely
self.velx = self.stamina * (self.velx + self.ax)
self.vely = self.stamina * (self.vely + self.ay)
self.cspd = math.sqrt(self.velx * self.velx + self.vely * self.vely)
if self.fat < 0.1:
self.dtime = self.dtime - t.timing(ticks=10, days=0, eons=0)
if self.cspd > self.speed:
self.velx = self.velx / self.cspd * self.speed
self.vely = self.vely / self.cspd * self.speed
if self.cspd > 1:
self.stamina /= 1.001
if self.cspd <= 1:
self.stamina *= 1.001
if self.stamina > self.stamina_cap * 5:
self.stamina = self.stamina_cap * 5
if self.ax == 0:
self.velx = tmvx
if self.ay == 0:
self.vely = tmvy
self.counter += 1
if self.counter == self.action_time:
self.counter = 0
def __init__(self, x, y, btime, parent=None):
self.btime = btime
if parent == None:
self.size = np.random.uniform(low=5.0, high=50)
self.size_norm = self.size / 50.0
self.size_cap = 50
self.speed = np.random.uniform(low=0.0, high=10.0)
self.speed_norm = self.speed / 10.0
self.attack = np.random.uniform(low=0.0, high=1.0)
self.stamina_cap = np.random.uniform(low=0.0, high=1.0)
self.aggressiveness = np.random.uniform(low=0.0, high=1.0)
self.metabolism = np.random.uniform(low=0.0, high=1.0)
self.sight = np.random.uniform(low=0.0, high=200.0)
self.sight_norm = self.sight / 200.0
self.grate = np.random.uniform(low=0.0, high=1.0)
self.hunger = np.random.uniform(low=0.0, high=1.0)
self.brate = np.random.uniform(low=0.0, high=1.0)
self.drate = np.random.uniform(low=0.0, high=1.0)
else:
self.size = parent.size + np.random.normal(0.0, 0.1)
self.size_norm = self.size / 50.0
self.size_cap = 50
self.speed = parent.speed + np.random.normal(0.0, 0.1)
self.speed_norm = self.speed / 10.0
self.attack = parent.attack + np.random.normal(0.0, 0.1)
self.stamina_cap = parent.stamina_cap + np.random.normal(0.0, 0.1)
self.aggressiveness = parent.aggressiveness + np.random.normal(
0.0, 0.1)
self.metabolism = parent.metabolism + np.random.normal(0.0, 0.1)
self.sight = parent.sight + np.random.normal(0.0, 0.1)
self.sight_norm = self.sight / 200.0
self.grate = parent.grate + np.random.normal(0.0, 0.1)
self.hunger = parent.hunger + np.random.normal(0.0, 0.1)
self.brate = parent.brate + np.random.normal(0.0, 0.1)
self.drate = parent.drate + np.random.normal(0.0, 0.1)
self.erate = self.size / 200
self.stamina = self.stamina_cap * 5
self.dtime = int(self.drate / (self.metabolism) * 1000)
self.action_time = int(50 * self.stamina / self.metabolism)
self.fat = 0.5
if self.action_time < 50:
self.action_time = 50
a = t.timing(self.dtime, 0, 0)
self.dtime = self.btime + a
self.counter = 0
#print(self.dtime.eons,self.dtime.days,self.dtime.ticks)
self.normalize()
self.px = x
self.py = y
self.velx = 0
self.vely = 0
self.ax = 0
self.ay = 0
self.wheel = r.roulette(self)
def test(self, X, y, pos_label=1):
"""
Instantiate the wrapper's holdout validation output using trained model
"""
X_copy = X
if type(X) is pd.core.frame.DataFrame:
ohe_cols_base = []
make_dummy = []
# one-hot encode strings if there are 16 or fewer unique values
ohe_cols_base = []
make_dummy = []
for idx, dtyp in X.dtypes.iteritems():
if str(dtyp) == 'object':
if (X[idx].nunique() > 16) or (idx in self.ohe_cols_base):
make_dummy.append(idx)
else:
ohe_cols_base.append(idx)
elif str(dtyp) == 'bool':
X_copy[idx] = X_copy[idx].astype(float)
elif str(dtyp) == 'datetime64[ns]':
X_copy[idx] = X_copy[idx].dt.dayofyear.astype(float)
for dummy in make_dummy:
X_copy[dummy] = 1.0
ohe_prefixes = [
'OHE_{0:02d}_{1}'.format(i, col)
for i, col in enumerate(ohe_cols_base)
]
X_ohe = pd.get_dummies(
X_copy,
columns=ohe_cols_base,
prefix=ohe_prefixes,
drop_first=True,
)
for col in self.all_ohe_cols:
if col not in X_ohe.columns:
X_ohe[col] = 0
droplist = []
for col in X_ohe.columns:
if col not in self.all_ohe_cols:
droplist.append(col)
X_ohe = X_ohe.drop(droplist, axis=1, inplace=False)
if not self.trained:
raise ValueError('Classifier not fit on train set')
logger.debug('Predicting on holdout set')
with timing(logger, 'Prediction complete'):
self._holdout_validaiton_output = HoldoutValidationOutput.from_classifier(
self.classifier, X_ohe, y, pos_label)
def build_cluster_tree(docs, weight_matrix, document_abs, norm_termfreq, termfreq, vocabular):
with timing("Preparing distances"):
distances = []
n_rows = len(docs)
# build bottom of cluster tree
clusterLeafs = [ClusterLeaf(doc) for doc in docs]
sorted_mapping = {voc: idx for idx, voc in enumerate(vocabular)}
for i in range(n_rows):
doc = docs[i]
doc.distances[doc.name] = 1.0
doc.set_norm_freq(termfreq[i], norm_termfreq[i], sorted_mapping)
for j in range(i + 1, n_rows):
dist = calc.distance(weight_matrix[i], weight_matrix[j], document_abs[i], document_abs[j])
distances.append(Distance(dist, clusterLeafs[i], clusterLeafs[j]))
doc.distances[docs[j].name] = dist
docs[j].distances[doc.name] = dist
with timing("Calling maketree"):
return maketree(distances, clusterLeafs)
def init_pos(N, sp):
np.random.seed(sp.seed)
E_cut = 1e5
E = E_cut * 2
count = 0
while E > E_cut:
pos_list = np.random.rand(N, 3) * sp.L
with timing('tot_PE'):
if sp.use_numba:
E = tot_PE_numba(pos_list, sp.eps, sp.sigma, sp.rc)
elif sp.use_cython:
E = ljc.tot_PE(pos_list, sp)
else:
E = tot_PE(pos_list, sp)
count += 1
return pos_list, count, E
def from_classifier(cls, classifier, X, y, n_folds=5, pos_label=1):
"""
Create BaseValidationOutput object from cross validation of classifier
"""
X = X if type(X) is pd.core.frame.DataFrame else pd.DataFrame(X)
y = y if type(y) is pd.core.series.Series else pd.Series(y)
df = pd.DataFrame(columns=cls.output_columns)
skf = StratifiedKFold(n_splits=n_folds, shuffle=False)
feature_importances = []
for i, (train, test) in enumerate(skf.split(X, y)):
fold_label = i + 1
logger.debug('Fitting fold %i' % fold_label)
with timing(logger, 'Fold %i fit' % fold_label):
classifier.fit(X.iloc[train], y.iloc[train])
true_col = [
int(x)
for x in pd.Series(y.iloc[test].tolist()) == pos_label
]
pred_col = classifier.predict_proba(
X.iloc[test])[:, pos_label].tolist()
fold_col = [i] * len(test)
data = np.matrix([true_col, pred_col, fold_col])
df = df.append(pd.DataFrame(data.T,
columns=cls.output_columns),
ignore_index=True)
feature_importances.append(
BaseValidationOutput.get_feature_importances(classifier))
df[cls.true_col] = df[cls.true_col].astype(int)
df[cls.fold_col] = df[cls.fold_col].astype(int)
feature_importances = pd.DataFrame(feature_importances,
columns=X.columns)
return cls(df, feature_importances)
merge_sort(left)
merge_sort(right)
i = j = k = 0
# Copy data to temp arrays
while i < len(left) and j < len(right):
if left[i] < right[j]:
array[k] = left[i]
i += 1
else:
array[k] = right[j]
j += 1
k += 1
# Checking if any element was left
while i < len(left):
array[k] = left[i]
i += 1
k += 1
while j < len(right):
array[k] = right[j]
j += 1
k += 1
return array
timing(merge_sort)(array)
import random
from timing import timing
array = random.sample(range(1, 1000), 999)
def bubble_sort(array):
"""
Time Complexity: O(n²)
Space Complexity: O(1)
"""
n = len(array)
# Traverse through all array elements
for i in range(n):
# Last i elements are already in place
for j in range(0, n - i - 1):
# Traverse the array from 0 to n - i - 1
if array[j] > array[j + 1]:
# Swap
array[j], array[j + 1] = array[j + 1], array[j]
return array
timing(bubble_sort)(array)
#!/usr/bin/env python
#coding=utf-8
from timing import timing
if __name__ == '__main__':
@timing(1)
def fib1(n):
x, y = 0, 1
while(n):
x, y, n = y, x+y, n-1
return x
fib2 = lambda n: 1 if n <= 2 else fib2(n-1) + fib2(n-2)
fib3 = lambda n, x=0, y=1: x if not n else fib3(n-1, y, x+y)
fib1(30)
timing(1)(fib2)(30)
timing(1)(fib3)(30)
def run_game():
worldtime = t.timing(ticks=0, days=0, eons=0)
population = 10
vegetation = 10
xlist = np.random.uniform(0, 1920, population)
ylist = np.random.uniform(0, 1080, population)
xplist = np.random.uniform(0, 1920, vegetation)
yplist = np.random.uniform(0, 1080, vegetation)
animals = []
plants = []
for i in range(population):
animals.append(a.animal(int(xlist[i]), int(ylist[i]), worldtime))
for i in range(vegetation):
plants.append(p.plant(int(xplist[i]), int(yplist[i]), 0.01))
clock = pg.time.Clock()
pg.init()
screen = pg.display.set_mode((1920, 1080)) #comment out for fast sim
pg.display.set_caption("first screen") #comment out for fast sim
while True:
for event in pg.event.get():
if event.type == pg.QUIT:
sys.exit()
screen.fill((0, 0, 0)) #comment out for fast sim
color = (255, 100, 0)
for i in range(vegetation):
plants[i].grow()
for j in range(population):
dist = np.sqrt((plants[i].x - animals[j].px)**2 +
(plants[i].y - animals[j].py)**2)
if dist <= (plants[i].size + animals[j].size):
plants[i].eaten(animals[j].erate)
animals[j].grow()
pg.draw.circle(screen, (100, 255, 0),
[int(round(plants[i].x)),
int(round(plants[i].y))], int(plants[i].size),
0) #comment out for fast sim
kill_plant_list = []
kill_animal_list = []
for i in range(vegetation):
if (plants[i].size < 1):
kill_plant_list.append(i)
for plnt in kill_plant_list:
plants.pop(plnt)
newanimlist = []
for i in range(population):
x = (animals[i].px)
y = (animals[i].py)
if (x > 1920 - animals[i].size or x < animals[i].size):
animals[i].velx = -int(0.5 * animals[i].velx)
if (x > 1920 - animals[i].size):
animals[i].px = 1920 - animals[i].size
else:
animals[i].px = animals[i].size
if (y > 1080 - animals[i].size or y < animals[i].size):
animals[i].vely = -int(0.5 * animals[i].vely)
if (y > 1080 - animals[i].size):
animals[i].py = 1080 - animals[i].size
else:
animals[i].py = animals[i].size
#animals do something here for now random motion
newanim = animals[i].animal_action(worldtime)
if newanim is not None:
newanimlist.append(newanim)
animals[i].impulse(np.random.normal(0.0, 0.1),
np.random.normal(0.0, 0.1))
if (worldtime > animals[i].dtime):
kill_animal_list.append(i)
pg.draw.circle(
screen, color,
[int(round(animals[i].px)),
int(round(animals[i].py))], int(animals[i].size),
0) #comment out for fast sim
animals = animals + newanimlist
for anml in kill_animal_list:
animals.pop(anml)
vegetation = len(plants)
population = len(animals)
pg.display.flip() #comment out for fast sim
worldtime.next()
clock.tick(30)
while len(trip) > 1:
edges.add((heappop(trip)[1], trip[0][1]))
return edges
if __name__ == "__main__":
# Get data path
"""The path to the data files can be set using a script argument.
For example, if you execute Python from the workspace root, you can enter: `python src/gtfs.py ./data/`.
Or, if you execute Python from the `src/` directory: `python gtfs.py ../data/`.
"""
DATAPATH = argv[1] if len(argv) > 1 else "../data/"
# Import data
(stops,
id_map), exetime = timing(import_stops)(join(DATAPATH, "stops.txt"))
print("Imported {0} stops in {1}ms".format(len(stops), exetime * 1e3))
edges, exetime = timing(import_edges)(join(DATAPATH, "stop_times.txt"),
id_map)
print("Imported {0} edges in {1}ms".format(len(edges), exetime * 1e3))
# Construct graph
exetime = perf_counter()
GRAPH = Graph(stops,
compute_weight=lambda u, v: sqrt(
(v.position[0] - u.position[0])**2 +
(v.position[1] - u.position[1])**2))
for start, end in edges:
GRAPH.add_edge(start, end)
print("Constructed graph in {0}ms".format(
(perf_counter() - exetime) * 1e3))
# Construct pathfinders
def binary_search(sorted_arr, search):
"""O(log n)"""
n = len(sorted_arr)
# Split arr
if n >= 1:
mid = n // 2
if sorted_arr[mid] == search:
return True
elif sorted_arr[mid] < search:
return binary_search(sorted_arr[mid + 1:], search)
else:
return binary_search(sorted_arr[:mid], search)
else:
return False
def linear_search(sorted_arr, search):
"""O(n)"""
for element in sorted_arr:
if element == search:
return True
return False
sorted_arr = range(0, 1000)
search = 999
print(timing(linear_search)(sorted_arr, search))
print(timing(binary_search)(sorted_arr, search))
def train(self,
X,
y,
n_folds=5,
pos_label=1,
roll_up_feature_importances=True):
"""
Instantiate the wrapper's cross validation output and train the model on full feature data set.
If run with n_folds=0 it skips the CV part.
"""
# This section deals with non-numeric data types (one-hot encoding, casting)
ohe_bool = False
X_copy = deepcopy(X)
if type(X) is pd.core.frame.DataFrame:
# one-hot encode strings if there are 16 or fewer unique values
# TODO: 16 should not be hard-coded
ohe_cols_base = []
for idx, dtyp in X.dtypes.iteritems():
if str(dtyp) == 'object':
if X[idx].nunique() > 16:
X_copy[idx] = 1.0
else:
ohe_cols_base.append(idx)
elif str(dtyp) == 'bool':
X_copy[idx] = X_copy[idx].astype(float)
elif str(dtyp) == 'datetime64[ns]':
X_copy[idx] = X_copy[idx].dt.dayofyear.astype(float)
ohe_bool = len(ohe_cols_base) != 0
# TODO: # of digits to use in naming scheme shouldn't be hard-coded
ohe_prefixes = [
'OHE_{0:02d}_{1}'.format(i, col)
for i, col in enumerate(ohe_cols_base)
]
X_ohe = pd.get_dummies(
X_copy,
columns=ohe_cols_base,
prefix=ohe_prefixes,
drop_first=True,
)
self.ohe_cols_base = ohe_cols_base
self.all_ohe_cols = X_ohe.columns
# self.cat_dict = dict()
# for col in ohe_cols_base:
# self.cat_dict[col] = list(X[col].unique())
if n_folds == 0:
logger.debug('Skipping cross-validation')
temp_cross_validation_output = \
CrossValidationOutput.from_classifier_no_cv(
self.classifier,
X_ohe,
y,
pos_label)
else:
logger.debug('Running cross-validation')
with timing(logger, 'Cross-validation complete'):
temp_cross_validation_output =\
CrossValidationOutput.from_classifier(
self.classifier,
X_ohe,
y,
n_folds,
pos_label)
if ohe_bool and roll_up_feature_importances:
feature_importances_full = temp_cross_validation_output.feature_importances
feature_importances = pd.DataFrame(
feature_importances_full.mean()).transpose()
f_i_cols = feature_importances.columns
ohe_cols = []
non_ohe_cols = []
for col in f_i_cols:
if re.match("^OHE_\d\d_", col) is not None:
ohe_cols.append(col)
else:
non_ohe_cols.append(col)
ohe_feat_imp = feature_importances[ohe_cols]\
.transpose()\
.rename(columns={0:'FEAT_IMP'})\
.reset_index()
top_ohe_index = ohe_feat_imp.groupby(
ohe_feat_imp['index'].str.slice(0,
6))['FEAT_IMP'].idxmax().values
top_ohe_col_names = list(
ohe_feat_imp.loc[top_ohe_index, :]['index'].values)
ohe_decode = {}
for col in ohe_prefixes:
ohe_decode[col[:6]] = col[7:]
full_cols_with_OHE = non_ohe_cols + top_ohe_col_names
full_cols_no_OHE = non_ohe_cols \
+ [ohe_decode[col[:6]] for col in ohe_prefixes]
feature_importances = feature_importances_full[full_cols_with_OHE]
feature_importances.columns = full_cols_no_OHE
feature_importances = feature_importances.reindex(
columns=X.columns)
new_cross_val_output = CrossValidationOutput(
temp_cross_validation_output.predictions,
fi=feature_importances)
else:
new_cross_val_output = temp_cross_validation_output
self.cross_validation_output = new_cross_val_output
logger.debug('Fitting classifier on full training set')
with timing(logger, 'Fitting complete'):
self.classifier.fit(X_ohe, y)
self._trained = True
import random
from timing import timing
array = random.sample(range(1, 1000), 999)
def selection_sort(array):
"""
Time Complexity: O(n²)
Space Complexity: O(1)
"""
n = len(array)
# Traverse through all array elements
for i in range(n):
# Find the minimum element in remaining unsorted array
min_idx = i
for j in range(i + 1, n):
if array[min_idx] > array[j]:
min_idx = j
# Swap
array[i], array[min_idx] = array[min_idx], array[i]
return array
timing(selection_sort)(array)
def random_strings(length, n):
result = []
for _ in range(n):
result.append("".join(
random.choice(ascii_letters) for _ in range(length)))
return result
def make_test_strings(mini, maxi, n):
tests = []
for i in range(mini, maxi + 1):
tests.append(random_strings(i, n))
return tests
if __name__ == "__main__":
mini = 1
maxi = 20
rep = 10
tests = make_test_strings(mini, maxi, rep)
times = []
for t in tests:
times.append(timing(reverse, t) / rep)
fig, ax = plt.subplots()
ax.plot(list(range(mini, maxi + 1)), times)
ax.set_xlabel("Sequence size", fontsize=14)
ax.set_ylabel("Time (ms)", fontsize=14)
ax.grid(linestyle=":")
plt.show()
from random import random
from timing import timing
data = [random() for _ in range(10**7)]
initial = '''
from heapq import nsmallest
from __main__ import data
'''
setup = '''
nums = data[:]
'''
top10_by_sort = '''
nums.sort()
print nums[:10]
'''
top10_by_heapq = '''
print nsmallest(10, nums)
'''
if __name__ == '__main__':
timing(initial, setup, top10_by_sort, times=1)
timing(initial, setup, top10_by_heapq, times=1)
if i < 2:
aux.append(1)
else:
aux.append(aux[i - 1] + aux[i - 2])
return aux[i]
def fibonacci_memoization(n, _cache={}):
"""This function calculates the 'n'th term
in the fibonacci series using memoization"""
# Base case
if n == 0:
return 0
elif n < 2:
return 1
# Recursion
else:
if n in _cache:
return _cache[n]
else:
_cache[n] = fibonacci_memoization(n - 1, _cache) + fibonacci_memoization(n - 2, _cache)
return _cache[n]
n = 30
print(timing(fibonacci_recursive)(n))
print(timing(fibonacci_dynamic_programming)(n))
print(timing(fibonacci_memoization)(n))
sp = mydict(eps=eps, sigma=sigma, rc=rc, N=N, L=L, dt=dt, Nt=Nt,
thermo=thermo, seed=seed, dump=args["--dump"],
use_numba=args["--numba"], use_cython=args['--cython']) # system params
print(" =========== \n LJ clusters \n ===========")
print("Particles: %i | Temp: %f | Steps: %i | dt: %f | thermo: %i"
% (N, T, Nt, dt, thermo))
if args["--dump"]:
dumpdir = "Dump"
if not os.path.exists(dumpdir):
os.makedirs(dumpdir)
# init system
print("Initialising the system...")
with timing('init'):
pos_list, count, E = init_pos(N, sp)
vel_list = init_vel(N, T)
print("Number of trials: %i", count)
# How to equilibrate?
# run system
print("Starting integration...")
# xyz_frames, E = integrate(pos_list, vel_list, sp)
with timing('integrate'):
E = integrate(pos_list, vel_list, sp)
# print into file
# Nf = xyz_frames.shape[-1]
# for i in range(Nf):
