[Tutor] Incorporate an Integer as part of a Label

S. P. Molnar s.molnar at sbcglobal.net
Fri Jan 13 13:39:28 EST 2017

I am a very new python pseudo-programmer (Fortran II was my first 
language eons ago) and have encountered a problem that is giving me fits 
(google is no help).

I have written a python program that takes the output from a quantum 
chemistry program, carries out some calculations and saves two files a 
figure as a png file and the spectrum of the molecule as a csv file.

The problem that I am having is incorporating the numerical designator 
of the molecule in the names of the files.

I've managed to figure out how to input the numerical designator:

name_1 = input("Enter Molecule Number: ")
name_1 =str(name_1)
print('Name 1 = ',name_1)
name = name_1 + '.out.abs.dat'
data_1 = np.loadtxt(name, skiprows=0)

As there are two different output files involved with each orca 
calculation I go through the above lines again for the second file with 
the dame numerical integer input.

The problem is how do I get teh numerical molecule designator into the 
label I want to use for the two results of the Python calculation?

plt.title("Absorption Spectrum (<number>)")

plt.savefig('<number>.png', bboxinches='tight')


with open('<number>.csv', 'w') as f:

where <number> is the integer molefule number designator that is the 
only input for the calculation.

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

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