Author: bugman
Date: Mon Dec 2 10:13:58 2013
New Revision: 21731
URL: http://svn.gna.org/viewcvs/relax?rev=21731&view=rev
Log:
Created the lib.periodic_table module for storing information about the
periodic table.
This is via the periodic_table object which will have different methods for
obtaining different
information about an element.
Added:
trunk/lib/periodic_table.py
Modified:
trunk/lib/__init__.py
Modified: trunk/lib/__init__.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/__init__.py?rev=21731&r1=21730&r2=21731&view=diff
==============================================================================
--- trunk/lib/__init__.py (original)
+++ trunk/lib/__init__.py Mon Dec 2 10:13:58 2013
@@ -42,6 +42,7 @@
'mathematics',
'model_selection',
'order',
+ 'periodic_table',
'physical_constants',
'regex',
'selection',
Added: trunk/lib/periodic_table.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/periodic_table.py?rev=21731&view=auto
==============================================================================
--- trunk/lib/periodic_table.py (added)
+++ trunk/lib/periodic_table.py Mon Dec 2 10:13:58 2013
@@ -1,0 +1,195 @@
+###############################################################################
+#
#
+# Copyright (C) 2013 Edward d'Auvergne
#
+#
#
+# This file is part of the program relax (http://www.nmr-relax.com).
#
+#
#
+# This program is free software: you can redistribute it and/or modify
#
+# it under the terms of the GNU General Public License as published by
#
+# the Free Software Foundation, either version 3 of the License, or
#
+# (at your option) any later version.
#
+#
#
+# This program is distributed in the hope that it will be useful,
#
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
#
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#
+# GNU General Public License for more details.
#
+#
#
+# You should have received a copy of the GNU General Public License
#
+# along with this program. If not, see <http://www.gnu.org/licenses/>.
#
+#
#
+###############################################################################
+
+# Module docstring.
+"""Module containing a Python object representation of the period table."""
+
+# relax module imports.
+from lib.errors import RelaxError
+
+
+class Table:
+ """The periodic table object."""
+
+ def __init__(self):
+ """Set up the object."""
+
+ # Initialise some data structures.
+ self.symbol = []
+ self.name = []
+
+
+ def add(self, Z=None, symbol=None, name=None):
+ """Add an element to the table.
+
+ @keyword Z: The atomic number.
+ @type Z: int
+ @keyword symbol: The atomic symbol.
+ @type symbol: str
+ @keyword name: The chemical element name.
+ @type name: str
+ """
+
+ # Check that Z is correctly ordered.
+ if Z != len(self.symbol):
+ raise RelaxError("Incorrect setup.")
+
+ # Append the values.
+ self.symbol.append(symbol)
+ self.name.append(name)
+
+
+ def lookup_z_to_symbol(self, Z=None):
+ """Return the atomic symbol corresponding to the atomic number.
+
+ @keyword Z: The atomic number.
+ @type Z: int
+ @return: The atomic symbol.
+ @rtype: str
+ """
+
+ # Direct lookup.
+ return self.symbol[Z-1]
+
+
+
+# Initialise the table.
+periodic_table = Table()
+
+# Populate the table.
+periodic_table.add(Z=1, symbol='H', name='Hydrogen')
+periodic_table.add(Z=2, symbol='He', name='Helium')
+periodic_table.add(Z=3, symbol='Li', name='Lithium')
+periodic_table.add(Z=4, symbol='Be', name='Beryllium')
+periodic_table.add(Z=5, symbol='B', name='Boron')
+periodic_table.add(Z=6, symbol='C', name='Carbon')
+periodic_table.add(Z=7, symbol='N', name='Nitrogen')
+periodic_table.add(Z=8, symbol='O', name='Oxygen')
+periodic_table.add(Z=9, symbol='F', name='Fluorine')
+periodic_table.add(Z=10, symbol='Ne', name='Neon')
+periodic_table.add(Z=11, symbol='Na', name='Sodium')
+periodic_table.add(Z=12, symbol='Mg', name='Magnesium')
+periodic_table.add(Z=13, symbol='Al', name='Aluminium')
+periodic_table.add(Z=14, symbol='Si', name='Silicon')
+periodic_table.add(Z=15, symbol='P', name='Phosphorus')
+periodic_table.add(Z=16, symbol='S', name='Sulfur')
+periodic_table.add(Z=17, symbol='Cl', name='Chlorine')
+periodic_table.add(Z=18, symbol='Ar', name='Argon')
+periodic_table.add(Z=19, symbol='K', name='Potassium')
+periodic_table.add(Z=20, symbol='Ca', name='Calcium')
+periodic_table.add(Z=21, symbol='Sc', name='Scandium')
+periodic_table.add(Z=22, symbol='Ti', name='Titanium')
+periodic_table.add(Z=23, symbol='V', name='Vanadium')
+periodic_table.add(Z=24, symbol='Cr', name='Chromium')
+periodic_table.add(Z=25, symbol='Mn', name='Manganese')
+periodic_table.add(Z=26, symbol='Fe', name='Iron')
+periodic_table.add(Z=27, symbol='Co', name='Cobalt')
+periodic_table.add(Z=28, symbol='Ni', name='Nickel')
+periodic_table.add(Z=29, symbol='Cu', name='Copper')
+periodic_table.add(Z=30, symbol='Zn', name='Zinc')
+periodic_table.add(Z=31, symbol='Ga', name='Gallium')
+periodic_table.add(Z=32, symbol='Ge', name='Germanium')
+periodic_table.add(Z=33, symbol='As', name='Arsenic')
+periodic_table.add(Z=34, symbol='Se', name='Selenium')
+periodic_table.add(Z=35, symbol='Br', name='Bromine')
+periodic_table.add(Z=36, symbol='Kr', name='Krypton')
+periodic_table.add(Z=37, symbol='Rb', name='Rubidium')
+periodic_table.add(Z=38, symbol='Sr', name='Strontium')
+periodic_table.add(Z=39, symbol='Y', name='Yttrium')
+periodic_table.add(Z=40, symbol='Zr', name='Zirconium')
+periodic_table.add(Z=41, symbol='Nb', name='Niobium')
+periodic_table.add(Z=42, symbol='Mo', name='Molybdenum')
+periodic_table.add(Z=43, symbol='Tc', name='Technetium')
+periodic_table.add(Z=44, symbol='Ru', name='Ruthenium')
+periodic_table.add(Z=45, symbol='Rh', name='Rhodium')
+periodic_table.add(Z=46, symbol='Pd', name='Palladium')
+periodic_table.add(Z=47, symbol='Ag', name='Silver')
+periodic_table.add(Z=48, symbol='Cd', name='Cadmium')
+periodic_table.add(Z=49, symbol='In', name='Indium')
+periodic_table.add(Z=50, symbol='Sn', name='Tin')
+periodic_table.add(Z=51, symbol='Sb', name='Antimony')
+periodic_table.add(Z=52, symbol='Te', name='Tellurium')
+periodic_table.add(Z=53, symbol='I', name='Iodine')
+periodic_table.add(Z=54, symbol='Xe', name='Xenon')
+periodic_table.add(Z=55, symbol='Cs', name='Caesium')
+periodic_table.add(Z=56, symbol='Ba', name='Barium')
+periodic_table.add(Z=57, symbol='La', name='Lanthanum')
+periodic_table.add(Z=58, symbol='Ce', name='Cerium')
+periodic_table.add(Z=59, symbol='Pr', name='Praseodymium')
+periodic_table.add(Z=60, symbol='Nd', name='Neodymium')
+periodic_table.add(Z=61, symbol='Pm', name='Promethium')
+periodic_table.add(Z=62, symbol='Sm', name='Samarium')
+periodic_table.add(Z=63, symbol='Eu', name='Europium')
+periodic_table.add(Z=64, symbol='Gd', name='Gadolinium')
+periodic_table.add(Z=65, symbol='Tb', name='Terbium')
+periodic_table.add(Z=66, symbol='Dy', name='Dysprosium')
+periodic_table.add(Z=67, symbol='Ho', name='Holmium')
+periodic_table.add(Z=68, symbol='Er', name='Erbium')
+periodic_table.add(Z=69, symbol='Tm', name='Thulium')
+periodic_table.add(Z=70, symbol='Yb', name='Ytterbium')
+periodic_table.add(Z=71, symbol='Lu', name='Lutetium')
+periodic_table.add(Z=72, symbol='Hf', name='Hafnium')
+periodic_table.add(Z=73, symbol='Ta', name='Tantalum')
+periodic_table.add(Z=74, symbol='W', name='Tungsten')
+periodic_table.add(Z=75, symbol='Re', name='Rhenium')
+periodic_table.add(Z=76, symbol='Os', name='Osmium')
+periodic_table.add(Z=77, symbol='Ir', name='Iridium')
+periodic_table.add(Z=78, symbol='Pt', name='Platinum')
+periodic_table.add(Z=79, symbol='Au', name='Gold')
+periodic_table.add(Z=80, symbol='Hg', name='Mercury')
+periodic_table.add(Z=81, symbol='Tl', name='Thallium')
+periodic_table.add(Z=82, symbol='Pb', name='Lead')
+periodic_table.add(Z=83, symbol='Bi', name='Bismuth')
+periodic_table.add(Z=84, symbol='Po', name='Polonium')
+periodic_table.add(Z=85, symbol='At', name='Astatine')
+periodic_table.add(Z=86, symbol='Rn', name='Radon')
+periodic_table.add(Z=87, symbol='Fr', name='Francium')
+periodic_table.add(Z=88, symbol='Ra', name='Radium')
+periodic_table.add(Z=89, symbol='Ac', name='Actinium')
+periodic_table.add(Z=90, symbol='Th', name='Thorium')
+periodic_table.add(Z=91, symbol='Pa', name='Protactinium')
+periodic_table.add(Z=92, symbol='U', name='Uranium')
+periodic_table.add(Z=93, symbol='Np', name='Neptunium')
+periodic_table.add(Z=94, symbol='Pu', name='Plutonium')
+periodic_table.add(Z=95, symbol='Am', name='Americium')
+periodic_table.add(Z=96, symbol='Cm', name='Curium')
+periodic_table.add(Z=97, symbol='Bk', name='Berkelium')
+periodic_table.add(Z=98, symbol='Cf', name='Californium')
+periodic_table.add(Z=99, symbol='Es', name='Einsteinium')
+periodic_table.add(Z=100, symbol='Fm', name='Fermium')
+periodic_table.add(Z=101, symbol='Md', name='Mendelevium')
+periodic_table.add(Z=102, symbol='No', name='Nobelium')
+periodic_table.add(Z=103, symbol='Lr', name='Lawrencium')
+periodic_table.add(Z=104, symbol='Rf', name='Rutherfordium')
+periodic_table.add(Z=105, symbol='Db', name='Dubnium')
+periodic_table.add(Z=106, symbol='Sg', name='Seaborgium')
+periodic_table.add(Z=107, symbol='Bh', name='Bohrium')
+periodic_table.add(Z=108, symbol='Hs', name='Hassium')
+periodic_table.add(Z=109, symbol='Mt', name='Meitnerium')
+periodic_table.add(Z=110, symbol='Ds', name='Darmstadtium')
+periodic_table.add(Z=111, symbol='Rg', name='Roentgenium')
+periodic_table.add(Z=112, symbol='Cn', name='Copernicium')
+periodic_table.add(Z=113, symbol='Uut', name='Ununtrium')
+periodic_table.add(Z=114, symbol='Fl', name='Flerovium')
+periodic_table.add(Z=115, symbol='Uup', name='Ununpentium')
+periodic_table.add(Z=116, symbol='Lv', name='Livermorium')
+periodic_table.add(Z=117, symbol='Uus', name='Ununseptium')
+periodic_table.add(Z=118, symbol='Uuo', name='Ununoctium')
r21731 - in /trunk/lib: __init__.py periodic_table.py