Différences
Ci-dessous, les différences entre deux révisions de la page.
Prochaine révision | Révision précédente Prochaine révisionLes deux révisions suivantes | ||
teaching:progappchim:elements_molecules [2014/02/11 02:21] – créée villersd | teaching:progappchim:elements_molecules [2021/01/08 15:17] – villersd | ||
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Ligne 1: | Ligne 1: | ||
====== Éléments et molécules ====== | ====== Éléments et molécules ====== | ||
- | Les propriétés des éléments chimiques, de molécules peuvent être dressées, listées, | + | |
- | [[http://www.lfd.uci.edu/~gohlke/|Christoph Gohlke]] (University of California, Irvine), a écrit deux librairies, [[http:// | + | Les propriétés des éléments chimiques, de molécules peuvent être dressées, listées, |
+ | |||
+ | ===== Librairie Mendeleev ===== | ||
+ | |||
+ | La librairie | ||
+ | |||
+ | * Installation via pip, ou la commande conda, ou l' | ||
+ | |||
+ | ===== Librairie Molmass ===== | ||
+ | |||
+ | [[http:// | ||
+ | |||
+ | |||
+ | ==== Installation ==== | ||
+ | |||
+ | via la commande < | ||
+ | |||
+ | Dans jupyter | ||
+ | < | ||
+ | # Install a pip package in the current Jupyter kernel | ||
+ | import sys | ||
+ | !{sys.executable} -m pip install molmass | ||
+ | </ | ||
+ | |||
+ | ==== Exemples ==== | ||
Voici deux exemples simples de programmes utilisant ces librairies : | Voici deux exemples simples de programmes utilisant ces librairies : | ||
- | <sxh python; title : molmass-elements-01.py> | + | <code python molmass-elements-01.py> |
# | # | ||
# -*- coding: utf-8 -*- | # -*- coding: utf-8 -*- | ||
# utilisations de elements.py & molmass.py | # utilisations de elements.py & molmass.py | ||
# source : http:// | # source : http:// | ||
- | from elements | + | # mars 2020 : adaptation python 3 |
+ | from molmass | ||
len(ELEMENTS) | len(ELEMENTS) | ||
str(ELEMENTS[109]) | str(ELEMENTS[109]) | ||
ele = ELEMENTS[' | ele = ELEMENTS[' | ||
- | print ele.number, ele.symbol, ele.name, ele.eleconfig | + | print(ele.number, ele.symbol, ele.name, ele.eleconfig) |
- | print ele.eleconfig_dict | + | print(ele.eleconfig_dict) |
- | print sum(ele.mass for ele in ELEMENTS) | + | print(sum(ele.mass for ele in ELEMENTS)) |
for ele in ELEMENTS: | for ele in ELEMENTS: | ||
ele.validate() | ele.validate() | ||
ele = repr(ele) | ele = repr(ele) | ||
- | print ele, type(ele) | + | print(ele, type(ele)) |
- | | + | |
- | </sxh> | + | </code> |
- | <sxh python; title : molmass-elements-02.py> | + | <code python molmass-elements-02.py> |
# | # | ||
# -*- coding: utf-8 -*- | # -*- coding: utf-8 -*- | ||
# utilisations de elements.py & molmass.py | # utilisations de elements.py & molmass.py | ||
# source : http:// | # source : http:// | ||
+ | # mars 2020 : adaptation python 3 | ||
from molmass import Formula | from molmass import Formula | ||
Ligne 35: | Ligne 61: | ||
#f = Formula(" | #f = Formula(" | ||
- | print f.formula | + | print(f.formula) |
+ | |||
+ | print(f.empirical) | ||
+ | |||
+ | print(f.mass) | ||
+ | print(f.isotope.massnumber) | ||
+ | print(f.isotope.mass) | ||
+ | print(f.atoms) | ||
+ | print(f.composition()) | ||
+ | print(f.spectrum()) | ||
+ | </ | ||
+ | |||
+ | Un autre programme, testant plus de possibilités : | ||
+ | |||
+ | <code python molmass-elements-03.py> | ||
+ | # | ||
+ | # -*- coding: utf-8 -*- | ||
+ | # utilisations de elements.py & molmass.py | ||
+ | # source : http:// | ||
+ | # test des routines sur les formules chimiques | ||
+ | # mars 2020 : adaptation python 3 | ||
+ | from molmass import * | ||
+ | |||
+ | def info(object, | ||
+ | """ | ||
+ | |||
+ | Takes module, class, list, dictionary, or string.""" | ||
+ | methodList = [method for method in dir(object) if callable(getattr(object, | ||
+ | processFunc = collapse and (lambda s: " " | ||
+ | print(" | ||
+ | (method.ljust(spacing), | ||
+ | | ||
+ | for method in methodList])) | ||
+ | |||
+ | |||
+ | |||
+ | f = Formula(' | ||
+ | #f = Formula(' | ||
+ | line=' | ||
+ | |||
+ | print(line) | ||
+ | print(dir(f)) | ||
+ | print(line) | ||
+ | print(info(f)) | ||
+ | print(line) | ||
+ | print(f.composition()) | ||
+ | print(line) | ||
+ | print(f.isotope) | ||
+ | print(line) | ||
+ | print(f.isotope.mass) | ||
+ | print(line) | ||
+ | print(f.isotope.massnumber) | ||
+ | print(line) | ||
+ | print(f.mass) | ||
+ | print(line) | ||
+ | print(f.formula, | ||
+ | print(line) | ||
+ | print(f.spectrum()) | ||
+ | print(line) | ||
+ | print(f.atoms) | ||
+ | print(line) | ||
+ | print(analyze (' | ||
+ | print(line) | ||
+ | print(f, type(f)) | ||
+ | print(line) | ||
+ | </ | ||
+ | |||
+ | ==== Librairies initiales de Christoph Gohlke (2005-2013) | ||
+ | |||
+ | Les propriétés des éléments chimiques, de molécules peuvent être dressées, listées, | ||
+ | [[http:// | ||
- | print f.empirical | ||
- | print f.mass | ||
- | print f.isotope.massnumber | ||
- | print f.isotope.mass | ||
- | print f.atoms | ||
- | print f.composition() | ||
- | print f.spectrum() | ||
- | </ |