Introduction to Python.py

#!/usr/bin/env python
# coding: utf-8

# # MolSSI Workshop
# ## Introduction Lesson
# This is the introductory lesson to the MolSSI python workshop.

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7+3


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deltaH = -541.5
deltaS = 10.4
temperature = 298 
deltaG = deltaH - temperature*deltaS


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print(deltaG)


# print is a mechanism that will operate the actual function.

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type(deltaG)


# Float is a data point that is has decimals. Int is an integer.

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deltaG + 50 


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deltaG_string = str(deltaG)


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print(deltaG_string)


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deltaG_string + 50 


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type(deltaG_string)


# String is something that is just characters, that is why we cannot do operations. 

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sentence = 'this is a string'


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print (sentence)


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#  this is how you set up a list data structure
energy_kcal  = [ -13.4,  -2.7,  5.4,  42.1]


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print(energy_kcal)


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# type the list name : list_name[index] 
# Python you always start counting at 0. The first negative number belongs to 0 (-13.4 = index 0). 


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print(energy_kcal[1])


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len(energy_kcal)


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length_list = len(energy_kcal)
print(length_list)


# This is how to find the length of the list and to create a function with it.

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print(F'The length of my list is length_list')


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print(F'The length of my list is {length_list}. ')


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# Taking a slice - when you make a list that is a subset of another list. 
# new_list = old_list [start:end]
# It is going to start from 0 up to 2 (excluding 2)
short_list = energy_kcal[0:2] 
print(short_list)


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short_list = energy_kcal[:2] 
print(short_list)


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slice1 = energy_kcal[1:]
slice2 = energy_kcal[:3] 


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print(F'slice 2 is {slice2}. ')


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print(F' slice 1 is, {slice1}. ')


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print(energy_kcal)


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print(energy_kcal[2])


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energy_kcal[2]*4.184


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#need a colon to create indentation
for number in energy_kcal : 
    kj = number * 4.184
    print(kj)


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#make a  new list with the kj values (get rid of the indent before printing)
energy_kj = []
for number in energy_kcal :
    kj = number * 4.184
    energy_kj.append(kj)
print(energy_kj)


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negative_energy = []
for number in energy_kcal : 
    if number < 0 :
        negative_energy.append(number)
print(negative_energy)


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