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#!/usr/bin/python
# elk blocks to columns by Markus Meinert
# update January 2015, fixed a bug related to blank lines
# Usage: blocks2columns.py PDOS_S01_A0001.OUT
# blocks2columns.py TDOS.OUT
# blocks2columns.py BAND.OUT
import sys, os
print("\n =========================\n | elk blocks to columns |\n =========================\n")
# Read the file.
filename = sys.argv[1]
f = open(filename, 'r')
data = f.readlines()
f.close()
# Analyze the file.
# Number of lines.
nlines = len(data)
print(" Number of lines: %i " % nlines)
# Count blank lines to determine number of datasets.
ndatasets = 0
for line in data:
if line.split() == []:
ndatasets += 1
# If last line is not blank, add one to ndatasets and nlines.
if data[-1].split() != []:
ndatasets += 1
nlines += 1
print(" Number of datasets: %i " % ndatasets)
# Number of lines per block is:
nlinesperblock = (nlines - ndatasets)/ndatasets
print(" Number of lines per block: %i " % nlinesperblock)
# Collect the datasets into a list of lists with a double-loop over datasets and lines.
datasets = []
for i in range(0,ndatasets):
currentset = []
for j in range(i*nlinesperblock + i, (i*nlinesperblock + i) + nlinesperblock):
currentset.append(data[j].split()) # Split each line by empty spaces.
datasets.append(currentset)
output = ""
# Generate a head line
output += "#%21s" % "x-axis"
for i in range(1,ndatasets+1):
blockname = "block_%i" % i
output += "%22s" % blockname
output += "\n"
# Merge the datasets line-wise.
for i in range(0,nlinesperblock):
# x-axis as first column, read from first block
line = '%22.13e' % (float(datasets[0][i][0]))
# Append the block values as columns.
for j in range(0, ndatasets):
line += '%22.13e' % (float(datasets[j][i][1]))
line += "\n"
output += line
filename = filename + ".columns"
if os.path.exists(filename):
print("\n Output file %s exists. Exit.\n" % filename)
else:
f = open(filename, 'w')
f.write(output)
f.close()
print("\n Output filename: %s\n Done.\n" % filename)
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