I want to use Dask to read in a large file of atom coordinates at multiple time steps. The format is called XYZ file, and it looks like this:
3
timestep 1
C 9.5464696279 5.2523477968 4.4976072664
C 10.6455075132 6.0351186102 4.0196547961
C 10.2970471574 7.3880736108 3.6390228968
3
timestep 2
C 9.5464696279 5.2523477968 4.4976072664
C 10.6455075132 6.0351186102 4.0196547961
C 10.2970471574 7.3880736108 3.6390228968
The first line contains the atom number, the second line is just a comment.
After that, the atoms are listed with their names and positions.
After all atoms are listed, the same is repeated for the next time step.
I would now like to load such a trajectory via dask.dataframe.read_csv.
However, I could not figure out how to skip the periodically ocurring lines containing the atom number and the comment. Is this actually possible?
Edit:
Reading this format into a Pandas Dataframe is possible via:
atom_nr = 3
def skip(line_nr):
return line_nr % (atom_nr + 2) < 2
pd.read_csv(xyz_filename, skiprows=skip, delim_whitespace=True,
header=None)
But it looks like the Dask dataframe does not support to pass a function to skiprows.
Edit 2:
MRocklin's answer works! Just for completeness, I write down the full code I used.
from io import BytesIO
import pandas as pd
import dask.bytes
import dask.dataframe
import dask.delayed
atom_nr = ...
filename = ...
def skip(line_nr):
return line_nr % (atom_nr + 2) < 2
def pandaread(data_in_bytes):
pseudo_file = BytesIO(data_in_bytes[0])
return pd.read_csv(pseudo_file, skiprows=skip, delim_whitespace=True,
header=None)
bts = dask.bytes.read_bytes(filename, delimiter=f"{atom_nr}\ntimestep".encode())
dfs = dask.delayed(pandaread)(bts)
sol = dask.dataframe.from_delayed(dfs)
sol.compute()
The only remaining question is: How do I tell dask to only compute the first n frames? At the moment it seems the full trajectory is read.
Short answer
No, neither pandas.read_csv nor dask.dataframe.read_csv offer this kind of functionality (to my knowledge)
Long Answer
If you can write code to convert some of this data into a pandas dataframe, then you can probably do this on your own with moderate effort using
dask.bytes.read_bytes
dask.dataframe.from_delayed
In general this might look something like the following:
values = read_bytes('filenames.*.txt', delimiter='...', blocksize=2**27)
dfs = [dask.delayed(load_pandas_from_bytes)(v) for v in values]
df = dd.from_delayed(dfs)
Each of the dfs correspond to roughly blocksize bytes of your data (and then up until the next delimiter). You can control how fine you want your partitions to be using this blocksize. If you want you can also select only a few of these dfs objects to get a smaller portion of your data
dfs = dfs[:5] # only the first five blocks of `blocksize` data
Related
I have about 10 columns of data in a CSV file that I want to get statistics on using python. I am currently using the import csv module to open the file and read the contents. But I also want to look at 2 particular columns to compare data and get a percentage of accuracy based on the data.
Although I can open the file and parse through the rows I cannot figure out for example how to compare:
Row[i] Column[8] with Row[i] Column[10]
My pseudo code would be something like this:
category = Row[i] Column[8]
label = Row[i] Column[10]
if(category!=label):
difference+=1
totalChecked+=1
else:
correct+=1
totalChecked+=1
The only thing I am able to do is to read the entire row. But I want to get the exact Row and Column of my 2 variables category and label and compare them.
How do I work with specific row/columns for an entire excel sheet?
convert both to pandas dataframes and compare similarly as this example. Whatever dataset your working on using the Pandas module, alongside any other necessary relevant modules, and transforming the data into lists and dataframes, would be first step to working with it imo.
I've taken the liberty and time/ effort to delve into this myself as it will be useful to me going forward. Columns don't have to have the same lengths at all in his example, so that's good. I've tested the below code (Python 3.8) and it works successfully.
With only a slight adaptations can be used for your specific data columns, objects and purposes.
import pandas as pd
A = pd.read_csv(r'C:\Users\User\Documents\query_sequences.csv') #dropped the S fom _sequences
B = pd.read_csv(r'C:\Users\User\Documents\Sequence_reference.csv')
print(A.columns)
print(B.columns)
my_unknown_id = A['Unknown_sample_no'].tolist() #Unknown_sample_no
my_unknown_seq = A['Unknown_sample_seq'].tolist() #Unknown_sample_seq
Reference_Species1 = B['Reference_sequences_ID'].tolist()
Reference_Sequences1 = B['Reference_Sequences'].tolist() #it was Reference_sequences
Ref_dict = dict(zip(Reference_Species1, Reference_Sequences1)) #it was Reference_sequences
Unknown_dict = dict(zip(my_unknown_id, my_unknown_seq))
print(Ref_dict)
print(Unknown_dict)
Ref_dict = dict(zip(Reference_Species1, Reference_Sequences1))
Unknown_dict = dict(zip(my_unknown_id, my_unknown_seq))
print(Ref_dict)
print(Unknown_dict)
import re
filename = 'seq_match_compare2.csv'
f = open(filename, 'a') #in his eg it was 'w'
headers = 'Query_ID, Query_Seq, Ref_species, Ref_seq, Match, Match start Position\n'
f.write(headers)
for ID, seq in Unknown_dict.items():
for species, seq1 in Ref_dict.items():
m = re.search(seq, seq1)
if m:
match = m.group()
pos = m.start() + 1
f.write(str(ID) + ',' + seq + ',' + species + ',' + seq1 + ',' + match + ',' + str(pos) + '\n')
f.close()
And I did it myself too, assuming your columns contained integers, and according to your specifications (As best at the moment I can). Its my first try [Its my first attempt without webscraping, so go easy]. You could use my code below for a benchmark of how to move forward on your question.
Basically it does what you want (give you the skeleton) and does this : "imports csv in python using pandas module, converts to dataframes, works on specific columns only in those df's, make new columns (results), prints results alongside the original data in the terminal, and saves to new csv. It's as as messy as my python is , but it works! personally (& professionally) speaking is a milestone for me and I Will hopefully be working on it at a later date to improve it readability, scope, functionality and abilities [as the days go by (from next weekend).]
# This is work in progress, (although it does work and does a job), and its doing that for you. there are redundant lines of code in it, even the lines not hashed out (because im a self teaching newbie on my weekends). I was just finishing up on getting the results printed to a new csv file (done too). You can see how you could convert your columns & rows into lists with pandas dataframes, and start to do calculations with them in Python, and get your results back out to a new CSV. It a start on how you can answer your question going forward
#ITS FOR HER TO DO MUCH MORE & BETTER ON!! BUT IT DOES IN BASIC TERMS WHAT SHE ASKED FOR.
import pandas as pd
from pandas import DataFrame
import csv
import itertools #redundant now'?
A = pd.read_csv(r'C:\Users\User\Documents\book6 category labels.csv')
A["Category"].fillna("empty data - missing value", inplace = True)
#A["Blank1"].fillna("empty data - missing value", inplace = True)
# ...etc
print(A.columns)
MyCat=A['Category'].tolist()
MyLab=A['Label'].tolist()
My_Cats = A['Category1'].tolist()
My_Labs = A['Label1'].tolist()
#Ref_dict0 = zip(My_Labs, My_Cats) #good to compare whole columns as block, Enumerate ZIP 19:06 01/06/2020 FORGET THIS FOR NOW, WAS PART OF A LATTER ATTEMPT TO COMPARE TEXT & MISSED TEXT WITH INTERGER FIELDS. DOESNT EFFECT PROGRAM
Ref_dict = dict(zip(My_Labs, My_Cats))
Compareprep = dict(zip(My_Cats, My_Labs))
Ref_dict = dict(zip(My_Cats, My_Labs))
print(Ref_dict)
import re #this is for string matching & comparison. redundant in my example here but youll need it to compare tables if strings.
#filename = 'CATS&LABS64.csv' # when i got to exporting part, this is redundant now
#csvfile = open(filename, 'a') #when i tried to export results/output it first time - redundant
print("Given Dataframe :\n", A)
A['Lab-Cat_diff'] = A['Category1'].sub(A['Label1'], axis=0)
print("\nDifference of score1 and score2 :\n", A)
#YOU CAN DO OTHER MATCHES, COMPARISONS AND CALCULTAIONS YOURSELF HERE AND ADD THEM TO THE OUTPUT
result = (print("\nDifference of score1 and score2 :\n", A))
result2 = print(A) and print(result)
def result22(result2):
for aSentence in result2:
df = pd.DataFrame(result2)
print(str())
return df
print(result2)
print(result22) # printing out the function itself 'produces nothing but its name of course
output_df = DataFrame((result2),A)
output_df.to_csv('some_name5523.csv')
Yes, i know, its by no means perfect At all, but wanted to give you the heads up about panda's and dataframes for doing what you want moving forward.
I'm trying to filter data that is stored in a .csv file that contains time and angle values and save filtered data in an output .csv file. I solved the filtering part, but the problem is that time is recorded in hh:mm:ss:msmsmsms (12:55:34:500) format and I want to change that to hhmmss (125534) or in other words remove the : and the millisecond part.
I tried using the .replace function but I keep getting the KeyError: 'time' error.
Input data:
time,angle
12:45:55,56
12:45:56,89
12:45:57,112
12:45:58,189
12:45:59,122
12:46:00,123
Code:
import pandas as pd
#define min and max angle values
alpha_min = 110
alpha_max = 125
#read input .csv file
data = pd.read_csv('test_csv3.csv', index_col=0)
#filter by angle size
data = data[(data['angle'] < alpha_max) & (data['angle'] > alpha_min)]
#replace ":" with "" in time values
data['time'] = data['time'].replace(':','')
#display results
print data
#write results
data.to_csv('test_csv3_output.csv')
That's because time is an index. You can do this and remove the index_col=0:
data = pd.read_csv('test_csv3.csv')
And change this line:
data['time'] = pd.to_datetime(data['time']).dt.strftime('%H%M%S')
Output:
time angle
2 124557 112
4 124559 122
5 124600 123
What would print (data.keys()) or print(data.head()) yield? It seems like you have a stray character before\after the time index string, happens from time to time, depending on how the csv was created vs how it was read (see this question).
If it's not a bigger project and/or you just want the data, you could just do some silly workaround like: timeKeyString=list(data.columns.values)[0] (assuming time is the first one).
I have a large df of coordinates that I'm putting through a function (reverse geocoder),
How can I run through the whole df without iterating (Takes very long)
Example df:
Latitude Longitude
0 -25.66026 28.0914
1 -25.67923 28.10525
2 -30.68456 19.21694
3 -30.12345 22.34256
4 -15.12546 17.12365
After running through the function I want (without a for loop...) a df:
City
0 HappyPlace
1 SadPlace
2 AveragePlace
3 CoolPlace
4 BadPlace
Note: I dont need to know how to do reverse geocoding, this is a question about applying a function to a whole df without iteration.
EDIT:
using df.apply() might not work as my code looks like this:
for i in range(len(df)):
results = g.reverse_geocode(df['LATITUDE'][i], df['LONGITUDE'][i])
city.append(results.city)
Slower approach Iterating through the list of geo points and fetching city of the geo point
import pandas as pd
import time
d = {'Latitude': [-25.66026,-25.67923,-30.68456,-30.12345,-15.12546,-25.66026,-25.67923,-30.68456,-30.12345,-15.12546], 'Longitude': [28.0914, 28.10525,19.21694,22.34256,17.12365,28.0914, 28.10525,19.21694,22.34256,17.12365]}
df = pd.DataFrame(data=d)
# example method of g.reverse_geocode() -> geo_reverse
def geo_reverse(lat, long):
time.sleep(2)
#assuming that your reverse_geocode will take 2 second
print(lat, long)
for i in range(len(df)):
results = geo_reverse(df['Latitude'][i], df['Longitude'][i])
Because of time.sleep(2). above program will take at least 20 seconds to process all ten geo point.
Better approach than above:
import pandas as pd
import time
d = {'Latitude': [-25.66026,-25.67923,-30.68456,-30.12345,-15.12546,-25.66026,-25.67923,-30.68456,-30.12345,-15.12546], 'Longitude': [28.0914, 28.10525,19.21694,22.34256,17.12365,28.0914, 28.10525,19.21694,22.34256,17.12365]}
df = pd.DataFrame(data=d)
import threading
def runnable_method(f, args):
result_info = [threading.Event(), None]
def runit():
result_info[1] = f(args)
result_info[0].set()
threading.Thread(target=runit).start()
return result_info
def gather_results(result_infos):
results = []
for i in range(len(result_infos)):
result_infos[i][0].wait()
results.append(result_infos[i][1])
return results
def geo_reverse(args):
time.sleep(2)
return "City Name of ("+str(args[0])+","+str(args[1])+")"
geo_points = []
for i in range(len(df)):
tuple_i = (df['Latitude'][i], df['Longitude'][i])
geo_points.append(tuple_i)
result_info = [runnable_method(geo_reverse, geo_point) for geo_point in geo_points]
cities_result = gather_results(result_info)
print(cities_result)
Notice the method geo_reverse has processing time of 2 seconds to fetch the data based on the geo points. In this second example the code will take only 2 seconds to process as many points as you want.
Note: Try both approach assuming that your geo_reverse will take approx. 2 seconds to fetch data. First approach will take 20+1 seconds and the processing time will increase with the increasing number of inputs but second approach will have almost constant processing time (i.e. approx 2+1) seconds no matter how many geo points you want to process.
Assume g.reverse_geocode() method is geo_reverse() on above code. Run both code (approach) above separately and see the difference on your own.
Explanation:
Take a look on above code and its major part that is creating list of tuples and comprehending that list passing each tuple to a dynamically created threads (Major part):
#Converting df of geo points into list of tuples
geo_points = []
for i in range(len(df)):
tuple_i = (df['Latitude'][i], df['Longitude'][i])
geo_points.append(tuple_i)
#List comprehension with custom methods and create run-able threads
result_info = [runnable_method(geo_reverse, geo_point) for geo_point in geo_points]
#gather result from each thread.
cities_result = gather_results(result_info)
print(cities_result)
I am trying to work with around 100 csv files to do a time series analysis.
To build an efficient algorithm to use I've structured my data read_csv function such that it only reads all the files at once and don't have to repeat the same process again and again. To explain further following is my code:
start_date = '2016-06-01'
end_date = '2017-09-02'
allocation = 170000
#contains 100 symbols
usesymbols = ['']
cost_matrix = []
def data():
dates=pd.date_range(start_date,end_date)
df=pd.DataFrame(index=dates)
for symbol in usesymbols:
df_temp=pd.read_csv('/home/furqan/Desktop/python_data/{}.csv'.format(str(symbol)),usecols=['Date','Close'],
parse_dates=True,index_col='Date',na_values=['nan'])
df_temp = df_temp.rename(columns={'Close': symbol})
df=df.join(df_temp)
df=df.fillna(method='ffill')
df=df.fillna(method='bfill')
return df
def powerset(iterable):
s = list(iterable)
return chain.from_iterable(combinations(s, r) for r in range(1, len(s)+1))
power_set = list(powerset(usesymbols))
dataframe = data()
Problem is that if I run the above code with 15 symbols it works perfectly.
But that's not sufficient, I want to use 100 symbols.
If I run the code with 100 items in usesymbols, my RAM is used up completely and the machine freezes.
Is there anything that can be done to avoid this situation?
Edited Part:
1) I've 16 GB RAM.
2) the issue is with the variable power_set, if I don't call powerset function data gets retrieved easily.
DataFrame.memory_usage(index=False)
Return:
sizes : Series
A series with column names as index and memory usage of columns with units of bytes.
The problem: I have data stored in csv file with the following columns data/id/value. I have 15 files each containing around 10-20mio rows. Each csv file covers a distinct period so the time indexes are non overlapping, but the columns are (new ids enter from time to time, old ones disappear). What I originally did was running the script without the pivot call, but then I run into memory issues on my local machine (only 8GB). Since there is lots of redundancy in each file, pivot seemd at first a nice way out (roughly 2/3 less data) but now perfomance kicks in. If I run the following script the concat function will run "forever" (I always interrupted manually so far after some time (2h>)). Concat/append seem to have limitations in terms of size (I have roughly 10000-20000 columns), or do I miss something here? Any suggestions?
import pandas as pd
path = 'D:\\'
data = pd.DataFrame()
#loop through list of raw file names
for file in raw_files:
data_tmp = pd.read_csv(path + file, engine='c',
compression='gzip',
low_memory=False,
usecols=['date', 'Value', 'ID'])
data_tmp = data_tmp.pivot(index='date', columns='ID',
values='Value')
data = pd.concat([data,data_tmp])
del data_tmp
EDIT I:To clarify, each csv file has about 10-20mio rows and three columns, after pivot is applied this reduces to about 2000 rows but leads to 10000 columns.
I can solve the memory issue by simply splitting the full-set of ids into subsets and run the needed calculations based on each subset as they are independent for each id. I know it makes me reload the same files n-times, where n is the number of subsets used, but this is still reasonable fast. I still wonder why append is not performing.
EDIT II: I have tried to recreate the file structure with a simulation, which is as close as possible to the actual data structure. I hope it is clear, I didn't spend to much time minimizing simulation-time, but it runs reasonable fast on my machine.
import string
import random
import pandas as pd
import numpy as np
import math
# Settings :-------------------------------
num_ids = 20000
start_ids = 4000
num_files = 10
id_interval = int((num_ids-start_ids)/num_files)
len_ids = 9
start_date = '1960-01-01'
end_date = '2014-12-31'
run_to_file = 2
# ------------------------------------------
# Simulation column IDs
id_list = []
# ensure unique elements are of size >num_ids
for x in range(num_ids + round(num_ids*0.1)):
id_list.append(''.join(
random.choice(string.ascii_uppercase + string.digits) for _
in range(len_ids)))
id_list = set(id_list)
id_list = list(id_list)[:num_ids]
time_index = pd.bdate_range(start_date,end_date,freq='D')
chunk_size = math.ceil(len(time_index)/num_files)
data = []
# Simulate files
for file in range(0, run_to_file):
tmp_time = time_index[file * chunk_size:(file + 1) * chunk_size]
# TODO not all cases cover, make sure ints are obtained
tmp_ids = id_list[file * id_interval:
start_ids + (file + 1) * id_interval]
tmp_data = pd.DataFrame(np.random.standard_normal(
(len(tmp_time), len(tmp_ids))), index=tmp_time,
columns=tmp_ids)
tmp_file = tmp_data.stack().sortlevel(1).reset_index()
# final simulated data structure of the parsed csv file
tmp_file = tmp_file.rename(columns={'level_0': 'Date', 'level_1':
'ID', 0: 'Value'})
# comment/uncomment if pivot takes place on aggregate level or not
tmp_file = tmp_file.pivot(index='Date', columns='ID',
values='Value')
data.append(tmp_file)
data = pd.concat(data)
# comment/uncomment if pivot takes place on aggregate level or not
# data = data.pivot(index='Date', columns='ID', values='Value')
Using your reproducible example code, I can indeed confirm that the concat of only two dataframes takes a very long time. However, if you first align them (make the column names equal), then concatting is very fast:
In [94]: df1, df2 = data[0], data[1]
In [95]: %timeit pd.concat([df1, df2])
1 loops, best of 3: 18min 8s per loop
In [99]: %%timeit
....: df1b, df2b = df1.align(df2, axis=1)
....: pd.concat([df1b, df2b])
....:
1 loops, best of 3: 686 ms per loop
The result of both approaches is the same.
The aligning is equivalent to:
common_columns = df1.columns.union(df2.columns)
df1b = df1.reindex(columns=common_columns)
df2b = df2.reindex(columns=common_columns)
So this is probably the easier way to use when having to deal with a full list of dataframes.
The reason that pd.concat is slower is because it does more. E.g. when the column names are not equal, it checks for every column if the dtype has to be upcasted or not to hold the NaN values (which get introduced by aligning the column names). By aligning yourself, you skip this. But in this case, where you are sure to have all the same dtype, this is no problem.
That it is so much slower surprises me as well, but I will raise an issue about that.
Summary, three key performance drivers depending on the set-up:
1) Make sure datatype are the same when concatenating two dataframes
2) Use integer based column names if possible
3) When using string based columns, make sure to use the align method before concat is called as suggested by joris
As #joris mentioned, you should append all of the pivot tables to a list and then concatenate them all in one go. Here is a proposed modification to your code:
dfs = []
for file in raw_files:
data_tmp = pd.read_csv(path + file, engine='c',
compression='gzip',
low_memory=False,
usecols=['date', 'Value', 'ID'])
data_tmp = data_tmp.pivot(index='date', columns='ID',
values='Value')
dfs.append(data_tmp)
del data_tmp
data = pd.concat(dfs)