Author: bugman
Date: Thu Aug 28 13:52:33 2014
New Revision: 25378
URL: http://svn.gna.org/viewcvs/relax?rev=25378&view=rev
Log:
Converted the periodic table in lib.periodic_table into a dictionary type
object.
The new Element container has been added for storing the information about each
element in the
table. The Periodic_table object used the atomic symbol as a key for each
Element instance.
Modified:
trunk/lib/periodic_table.py
Modified: trunk/lib/periodic_table.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/periodic_table.py?rev=25378&r1=25377&r2=25378&view=diff
==============================================================================
--- trunk/lib/periodic_table.py (original)
+++ trunk/lib/periodic_table.py Thu Aug 28 13:52:33 2014
@@ -34,20 +34,11 @@
from lib.errors import RelaxError
-class Periodic_table:
- """The periodic table object."""
-
- def __init__(self):
- """Set up the object."""
-
- # Initialise some data structures.
- self.symbol = []
- self.name = []
- self.atomic_weights = {}
-
-
- def _add(self, atomic_number=None, symbol=None, name=None,
atomic_weight=None):
- """Add an element to the table.
+class Element:
+ """A special object representing each element."""
+
+ def __init__(self, atomic_number=None, symbol=None, name=None,
atomic_weight=None):
+ """Set up the element object.
@keyword atomic_number: The atomic number.
@type atomic_number: int
@@ -59,14 +50,30 @@
@type atomic_weight: str
"""
- # Check that atomic_number is correctly ordered.
- if atomic_number != len(self.symbol)+1:
- raise RelaxError("Incorrect setup.")
-
- # Append the values.
- self.symbol.append(symbol)
- self.name.append(name)
- self.atomic_weights[symbol] = atomic_weight
+ # Store the values.
+ self.atomic_number = atomic_number
+ self.name = name
+ self.atomic_weight = atomic_weight
+
+
+class Periodic_table(dict):
+ """The periodic table object."""
+
+ def _add(self, atomic_number=None, symbol=None, name=None,
atomic_weight=None):
+ """Add an element to the table.
+
+ @keyword atomic_number: The atomic number.
+ @type atomic_number: int
+ @keyword symbol: The atomic symbol.
+ @type symbol: str
+ @keyword name: The chemical element name.
+ @type name: str
+ @keyword atomic_weight: The atomic weight number for the atom.
This is a string as it uses the IUPAC notation of, for example, "[1.00784,
1.00811]" and "4.002602(2)" to represent ranges and uncertainty.
+ @type atomic_weight: str
+ """
+
+ # Add the element container.
+ self[symbol] = Element(atomic_number=atomic_number, name=name,
atomic_weight=atomic_weight)
def atomic_weight(self, symbol=None):
@@ -79,11 +86,11 @@
"""
# Checks.
- if symbol not in self.atomic_weights:
- raise RelaxError("The atomic symbol '%s' is unknown." % symbol)
+ if symbol not in self:
+ raise RelaxError("The atomic symbol '%s' cannot be found in the
periodic table." % symbol)
# The weight.
- weight = self.atomic_weights[symbol]
+ weight = self[symbol].atomic_weight
# A range, or an unstable isotope.
if weight[0] == '[':
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