{
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"source": [
"ChEn-1070: Introduction to Chemical Engineering Spring 2019 UMass Lowell; Profs. Manohar and de Almeida **08Apr2019**\n",
"\n",
"# 05. Basic Flow Controls in Python\n",
"$ \n",
" \\newcommand{\\Amtrx}{\\boldsymbol{\\mathsf{A}}}\n",
" \\newcommand{\\Bmtrx}{\\boldsymbol{\\mathsf{B}}}\n",
" \\newcommand{\\Mmtrx}{\\boldsymbol{\\mathsf{M}}}\n",
" \\newcommand{\\Imtrx}{\\boldsymbol{\\mathsf{I}}}\n",
" \\newcommand{\\Pmtrx}{\\boldsymbol{\\mathsf{P}}}\n",
" \\newcommand{\\Lmtrx}{\\boldsymbol{\\mathsf{L}}}\n",
" \\newcommand{\\Umtrx}{\\boldsymbol{\\mathsf{U}}}\n",
" \\newcommand{\\xvec}{\\boldsymbol{\\mathsf{x}}}\n",
" \\newcommand{\\avec}{\\boldsymbol{\\mathsf{a}}}\n",
" \\newcommand{\\bvec}{\\boldsymbol{\\mathsf{b}}}\n",
" \\newcommand{\\cvec}{\\boldsymbol{\\mathsf{c}}}\n",
" \\newcommand{\\rvec}{\\boldsymbol{\\mathsf{r}}}\n",
" \\newcommand{\\norm}[1]{\\bigl\\lVert{#1}\\bigr\\rVert}\n",
" \\DeclareMathOperator{\\rank}{rank}\n",
"$"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"---\n",
"## Table of Contents\n",
"* [Conditionals](#conditionals)\n",
" + [If](#if)\n",
"* [Loops](#loops)\n",
" + [For](#for)\n",
"---"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Conditionals<a id=\"conditionals\"></a>\n",
"Constructs that allow branching of operations. The most importants are:\n",
" 1. `if` statement"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### `If` statement<a id='if'></a>\n",
"The general format is (*indentation observed*):\n",
"```python\n",
"if test1: # if test1 is a test statement\n",
" statements1 # associated block\n",
"elif test2: # optional elifs\n",
" statements2\n",
"elif test3: # more optional elifs etc.\n",
" statements3\n",
"else: # optional final else\n",
" statements4\n",
"```\n",
"\n",
"Test statements use logical operarors such as: \n",
" + `==` tests for truth\n",
" + `!=` tests for non-truth\n",
" + `is` type\n",
" + `is not` type\n",
" + `in` inclusion\n",
" + `or` or concatenation of test statements\n",
" + `and` and concatenation of test statements"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"True\n",
"False\n",
"True\n",
"False\n",
"True\n",
"False\n",
"False\n",
"True\n"
]
}
],
"source": [
"'''Logical operators'''\n",
"\n",
"a = [1,2,3]\n",
"\n",
"print( a == a )\n",
"print( a != a )\n",
"print( type(a) is list )\n",
"print( type(a) is list() )\n",
"print( 3 in a )\n",
"print( a is None )\n",
"print( a == a and type(a) is int )\n",
"print( a[1] == a or type(a) is list )"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### Example\n",
"If-else example:\n",
"```python\n",
" if lithium is None: # test if element has type None \n",
" try:\n",
" import mendeleev # creates the `name` mendeleev\n",
" except ImportError:\n",
" print('Installing the \"mendeleev\" package...')\n",
" print('')\n",
" !pip install mendeleev\n",
" import mendeleev\n",
" \n",
" lithium = mendeleev.element('Li')\n",
" print('lithium data: ',[lithium])\n",
" \n",
" else: # final test\n",
" print(lithium) # print all info on lithium\n",
"```"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"lithium data: [Element(\n",
"\tabundance_crust=20.0,\n",
" \tabundance_sea=0.18,\n",
" \tannotation='',\n",
" \tatomic_number=3,\n",
" \tatomic_radius=155.0,\n",
" \tatomic_radius_rahm=220.00000000000003,\n",
" \tatomic_volume=13.1,\n",
" \tatomic_weight=6.94,\n",
" \tatomic_weight_uncertainty=None,\n",
" \tblock='s',\n",
" \tboiling_point=1118.15,\n",
" \tc6=1392.0,\n",
" \tc6_gb=1410.0,\n",
" \tcas='7439-93-2',\n",
" \tcovalent_radius_bragg=150.0,\n",
" \tcovalent_radius_cordero=128.0,\n",
" \tcovalent_radius_pyykko=133.0,\n",
" \tcovalent_radius_pyykko_double=124.0,\n",
" \tcovalent_radius_pyykko_triple=None,\n",
" \tcovalent_radius_slater=145.0,\n",
" \tcpk_color='#b22222',\n",
" \tdensity=0.534,\n",
" \tdescription='Socket silvery metal. First member of group 1 of the periodic table. Lithium salts are used in psychomedicine.',\n",
" \tdipole_polarizability=164.0,\n",
" \tdiscoverers='Johann Arfwedson',\n",
" \tdiscovery_location='Sweden',\n",
" \tdiscovery_year=1817,\n",
" \tec=<ElectronicConfiguration(conf=\"1s2 2s1\")>,\n",
" \teconf='[He] 2s',\n",
" \telectron_affinity=0.618049,\n",
" \ten_allen=5.392,\n",
" \ten_ghosh=0.105093,\n",
" \ten_pauling=0.98,\n",
" \tevaporation_heat=148.0,\n",
" \tfusion_heat=2.89,\n",
" \tgas_basicity=None,\n",
" \tgeochemical_class='alkali metal',\n",
" \tgoldschmidt_class='litophile',\n",
" \tgroup=<Group(symbol=IA, name=Alkali metals)>,\n",
" \tgroup_id=1,\n",
" \theat_of_formation=159.3,\n",
" \tionic_radii=[IonicRadius(\n",
"\tatomic_number=3,\n",
" \tcharge=1,\n",
" \tcoordination='IV',\n",
" \tcrystal_radius=73.0,\n",
" \teconf='1s2',\n",
" \tid=212,\n",
" \tionic_radius=59.0,\n",
" \tmost_reliable=True,\n",
" \torigin='',\n",
" \tspin='',\n",
"), IonicRadius(\n",
"\tatomic_number=3,\n",
" \tcharge=1,\n",
" \tcoordination='VI',\n",
" \tcrystal_radius=90.0,\n",
" \teconf='1s2',\n",
" \tid=213,\n",
" \tionic_radius=76.0,\n",
" \tmost_reliable=True,\n",
" \torigin='',\n",
" \tspin='',\n",
"), IonicRadius(\n",
"\tatomic_number=3,\n",
" \tcharge=1,\n",
" \tcoordination='VIII',\n",
" \tcrystal_radius=106.0,\n",
" \teconf='1s2',\n",
" \tid=214,\n",
" \tionic_radius=92.0,\n",
" \tmost_reliable=False,\n",
" \torigin='calculated, ',\n",
" \tspin='',\n",
")],\n",
" \tis_monoisotopic=None,\n",
" \tis_radioactive=False,\n",
" \tisotopes=[<Isotope(Z=3, A=6, mass=6.015122887)>, <Isotope(Z=3, A=7, mass=7.01600344)>],\n",
" \tjmol_color='#cc80ff',\n",
" \tlattice_constant=3.49,\n",
" \tlattice_structure='BCC',\n",
" \tmelting_point=553.69,\n",
" \tmendeleev_number=1,\n",
" \tmetallic_radius=123.0,\n",
" \tmetallic_radius_c12=155.0,\n",
" \tmolcas_gv_color='#cc80ff',\n",
" \tname='Lithium',\n",
" \tname_origin='Greek: lithos (stone).',\n",
" \tperiod=2,\n",
" \tproton_affinity=None,\n",
" \tscreening_constants=[<ScreeningConstant(Z= 3, n= 1, s=s, screening= 0.3094)>, <ScreeningConstant(Z= 3, n= 2, s=s, screening= 1.7208)>],\n",
" \tsources='Obtained by passing electric charge through melted lithium chloride and from the silicate mineral called spodumene [LiAl(Si2O6)].',\n",
" \tspecific_heat=3.489,\n",
" \tsymbol='Li',\n",
" \tthermal_conductivity=84.8,\n",
" \tuses='Used in batteries. Also for certain kinds of glass and ceramics. Some is used in lubricants.',\n",
" \tvdw_radius=182.0,\n",
" \tvdw_radius_alvarez=212.0,\n",
" \tvdw_radius_batsanov=220.00000000000003,\n",
" \tvdw_radius_bondi=181.0,\n",
" \tvdw_radius_dreiding=None,\n",
" \tvdw_radius_mm3=254.99999999999997,\n",
" \tvdw_radius_rt=None,\n",
" \tvdw_radius_truhlar=None,\n",
" \tvdw_radius_uff=245.1,\n",
")]\n"
]
}
],
"source": [
"'''Single if statement'''\n",
"\n",
"lithium = None # initialize with any type\n",
"\n",
"if lithium is None: # test if element has type None \n",
" try:\n",
" import mendeleev # creates the `name` mendeleev\n",
" except ImportError:\n",
" print('Installing the \"mendeleev\" package...')\n",
" print('')\n",
" !pip install mendeleev\n",
" import mendeleev\n",
" \n",
" lithium = mendeleev.element('Li')\n",
" print('lithium data: ',[lithium])\n",
" \n",
"else:\n",
" print('lithium variable: ',lithium) # print everything in lithium"
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Error: test must be 1, 2, or 3.\n"
]
}
],
"source": [
"'''Testing example'''\n",
"\n",
"test = 8 # change this to 1, 2 or 3\n",
"\n",
"# test setup (uses multiway branching)\n",
"if test == 1:\n",
" print('made to 1')\n",
"elif test == 2:\n",
" print('made to 2')\n",
"elif test == 3:\n",
" print('made to 3')\n",
"else:\n",
" print('Error: test must be 1, 2, or 3.')"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Loops<a id=\"loops\"></a>\n",
"Contructs that allow repetitive actions on data. There are two basic types: \n",
" 1. `for` loops"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### `For` loops<a id='for'></a>\n",
"The general format is (*indentation observed*):\n",
"```python\n",
"for target in container: # assign container items to target\n",
" statements # repeated loop body: (possibly) use target\n",
" if test: \n",
" break # exit loop now; skip else\n",
" if test: \n",
" continue # go to top of the loop now\n",
" else: # optional else part\n",
" statements # if did not hit a `break`\n",
"#end for target in object:\n",
"```"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### Example\n",
"```python\n",
"for i in range(10): # assign i to objects in range(mtrx.shape[0])\n",
" j = 2*i # loop over this statement with varying i\n",
" print(j) # print j\n",
"#end for i in range(10):\n",
"```"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"0\n",
"2\n",
"4\n",
"6\n",
"8\n",
"10\n",
"12\n",
"14\n",
"16\n",
"18\n"
]
}
],
"source": [
"'''Simple for loop'''\n",
"\n",
"for i in range(10): # assign i to objects in range(10)\n",
" j = 2*i # loop over this statement with varying i\n",
" print(j) # print j"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"0\n",
"2\n",
"4\n",
"6\n",
"8\n",
"10\n",
"12\n",
"14\n",
"16\n"
]
}
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"source": [
"'''Simple for loop'''\n",
"\n",
"for i in range(0,18,2): # assign i to objects in range(10,2)\n",
" print(i) # print i"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [],
"source": [
"'''Using a dictionary to create a table'''\n",
"\n",
"import pandas as pd\n",
"\n",
"hydrogen = {'symbol':'H', 'atomic number':1, 'group':1, 'period':1, 'isotopes':[1,2,3]}\n",
"helium = {'symbol':'He', 'atomic number':2, 'group':18, 'period':1, 'isotopes':[3,4]}\n",
"lithium = {'symbol':'Li', 'atomic number':3, 'group':1, 'period':2, 'isotopes':[6,7]}\n",
"beryllium = {'symbol':'Be', 'atomic number':4, 'group':2, 'period':2, 'isotopes':[9,10]}\n",
"boron = {'symbol':'B', 'atomic number':5, 'group':13, 'period':2, 'isotopes':[10,11]}\n",
"\n",
"data = {'hydrogen':hydrogen,'helium':helium,'lithium':lithium,'beryllium':beryllium,'boron':boron}\n",
"\n",
"df1 = pd.DataFrame(data) # pass the dictonary to the data frame"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [
{
"data": {
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" <tr>\n",
" <th>isotopes</th>\n",
" <td>[1, 2, 3]</td>\n",
" <td>[3, 4]</td>\n",
" <td>[6, 7]</td>\n",
" <td>[9, 10]</td>\n",
" <td>[10, 11]</td>\n",
" </tr>\n",
" <tr>\n",
" <th>period</th>\n",
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" <th>symbol</th>\n",
" <td>H</td>\n",
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" <td>Be</td>\n",
" <td>B</td>\n",
" </tr>\n",
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"text/plain": [
" hydrogen helium lithium beryllium boron\n",
"atomic number 1 2 3 4 5\n",
"group 1 18 1 2 13\n",
"isotopes [1, 2, 3] [3, 4] [6, 7] [9, 10] [10, 11]\n",
"period 1 1 2 2 2\n",
"symbol H He Li Be B"
]
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"df1"
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"execution_count": 13,
"metadata": {},
"outputs": [],
"source": [
"#lithium.series"
]
},
{
"cell_type": "code",
"execution_count": 16,
"metadata": {},
"outputs": [],
"source": [
"'''Create a similar table using mendeleev data'''\n",
"\n",
"# the intention here is to use this list as rows labels\n",
"index = ['atomic number', 'group', 'isotopes', 'period', 'symbol' ]\n",
"\n",
"# columwise data in the form of a dictionary\n",
"data = dict() # initialize empty dict to hold data\n",
"\n",
"num_elements = 5 # set total number of chemical elements and atomic number\n",
"\n",
"for i in range(1,num_elements+1): # loop over indices 0 to ...\n",
" ele = mendeleev.element(i) # get chemical element with atomic number i+1\n",
" \n",
" column_data = list() # initialize empty list to hold the column data\n",
" \n",
" column_data.append(ele.atomic_number) # get and store atomic number\n",
" column_data.append(ele.group_id) # get and store group id\n",
" \n",
" mass_number_list = list()\n",
" for iso in ele.isotopes:\n",
" a = iso.mass_number\n",
" mass_number_list.append(a)\n",
" \n",
" #column_data.append( mass_number_list ) \n",
" \n",
" column_data.append([iso.mass_number for iso in ele.isotopes]) # get and store isotope mass numbers\n",
" \n",
" column_data.append(ele.period) # get and store element period\n",
" column_data.append(ele.symbol) # get and store element symbol\n",
" \n",
" # store column data in the dictionary key: column label\n",
" data[ele.name] = pd.Series(column_data, index) # value: pd.Series\n",
" \n",
"#end for i in range(5):\n",
"\n",
"df2 = pd.DataFrame(data) # pass the dictionary to the data frame"
]
},
{
"cell_type": "code",
"execution_count": 17,
"metadata": {},
"outputs": [
{
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" <td>[1, 2, 3]</td>\n",
" <td>[3, 4]</td>\n",
" <td>[6, 7]</td>\n",
" <td>[9]</td>\n",
" <td>[10, 11]</td>\n",
" </tr>\n",
" <tr>\n",
" <th>period</th>\n",
" <td>1</td>\n",
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" <td>2</td>\n",
" <td>2</td>\n",
" <td>2</td>\n",
" </tr>\n",
" <tr>\n",
" <th>symbol</th>\n",
" <td>H</td>\n",
" <td>He</td>\n",
" <td>Li</td>\n",
" <td>Be</td>\n",
" <td>B</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
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" Hydrogen Helium Lithium Beryllium Boron\n",
"atomic number 1 2 3 4 5\n",
"group 1 18 1 2 13\n",
"isotopes [1, 2, 3] [3, 4] [6, 7] [9] [10, 11]\n",
"period 1 1 2 2 2\n",
"symbol H He Li Be B"
]
},
"execution_count": 17,
"metadata": {},
"output_type": "execute_result"
}
],
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"df2"
]
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