I have a section of Python 3 code that is intended to be part of a
larger program which essentially inputs the file:
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.780631
1 H : 0.114577
2 Br: 0.309802
3 Cl: 0.357316
4 F : -0.001065
The code is:
import numpy as np
name = input("Enter Molecule ID: ")
name = str(name)
name_in =name[:]+'.lac.dat'
print(name_in)
atm_chg = []
"""
atm_chg = open(name_in,'r')
for line in atm_chg:
print(line, end=' ')
"""
#all_contents = []
with open(name_in) as f:
# skip two lines
f.readline()
f.readline()
for line in f.readlines():
atm_chg.append(float( line.split()[-1] ))
p.asarray({atm_chg})
When it is run I get:
IndexError: list index out of range
However, the Variable Explorer shows:
[-0.780631, 0.114577, 0.309802, 0.357316, -0.001065]
[-0.780631, 0.114577, 0.309802, 0.357316, -0.001065]
[-0.780631, 0.114577, 0.309802, 0.357316, -0.001065]
[-0.780631, 0.114577, 0.309802, 0.357316, -0.001065]
One line of which is exactly what I want as input to the next step in
the larger calculation.
Now, my question is how do I extract just one line of this file?
Thanks in advance.
--
Stephen P. Molnar, Ph.D. Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
_______________________________________________
Tutor maillist - Tutor@python.org
To unsubscribe or change subscription options:
https://mail.python.org/mailman/listinfo/tutor
