//  $Id: PeriodicTable.java,v 1.6 2007/02/22 19:56:33 Sasha Buzko Exp $
//
//  Copyright (c) 2000-2003  San Diego Supercomputer Center (SDSC),
//  a facility operated jointly by the University of California,
//  San Diego (UCSD) and General Atomics, San Diego, California, USA.
//
//  Users and possessors of this source code are hereby granted a
//  nonexclusive, royalty-free copyright and design patent license to
//  use this code in individual software.  License is not granted for
//  commercial resale, in whole or in part, without prior written
//  permission from SDSC.  This source is provided "AS IS" without express
//  or implied warranty of any kind.
//
//  For further information, please see:  http://mbt.sdsc.edu
//
//  History:
//  $Log: PeriodicTable.java,v $
//  Revision 1.6  2007/02/22 19:56:33  Sasha Buzko
//  *** empty log message ***
//
//  Revision 1.5  2007/02/18 05:08:05  Sasha Buzko
//  *** empty log message ***
//
//  Revision 1.4  2007/02/13 19:08:40  Sasha Buzko
//  *** empty log message ***
//
//  Revision 1.3  2007/02/05 04:11:33  Sasha Buzko
//  *** empty log message ***
//
//  Revision 1.2  2006/06/05 09:15:01  Sasha Buzko
//  *** empty log message ***
//
//  Revision 1.1  2006/05/20 17:02:03  Sasha Buzko
//  Updated version
//
//  Revision 1.1  2006/04/30 20:13:59  Sasha Buzko
//  New version of the app
//
//  Revision 1.1  2006/04/15 19:42:27  Sasha Buzko
//  Initial commit
//
//  Revision 1.2  2006/03/21 06:00:00  Administrator
//  *** empty log message ***
//
//  Revision 1.1  2005/11/13 04:35:06  Administrator
//  *** empty log message ***
//
//  Revision 1.4  2003/11/20 21:38:36  moreland
//  Completed the entry of all elements (1-118) of the known periodic table.
//
//  Revision 1.3  2003/03/19 22:22:57  moreland
//  Now supports mixed, upper, and lower case lookups of element symbols.
//
//  Revision 1.2  2003/02/27 21:03:21  moreland
//  Fixed bug in 0th place-holder Element (had nulls that broke hashtable).
//
//  Revision 1.1  2003/02/19 02:37:44  moreland
//  Added basic atomic element and periodic table information classes.
//
//  Revision 1.0  2003/02/18 18:06:54  moreland
//  First version.
//


package edu.sdsc.mbt.util;


import java.util.Hashtable;


/**
 *  Provides a container object to hold chemical Element objects.
 *  <P>
 *  @see edu.sdsc.mbt.util.Element
 *  <P>
 *  @author John L. Moreland
 */
public class PeriodicTable
{
	private static final String SBLOCK = "s-block";
	private static final String PBLOCK = "p-block";
	private static final String DBLOCK = "d-block";
	private static final String FBLOCK = "f-block";

	private static final String blocks[] =
	{
		null,
		SBLOCK,
		PBLOCK,
		DBLOCK,
		FBLOCK
	};

/*
http://www.webelements.com/webelements/elements/text/periodic-table/key.html
*/

	private static final Element elements[] =
	{
		// Element object fields:
		//    name, symbol, atomic_number, atomic_weight, group_number,
		//    group_name, period_number, block

		// First entry is placeholder so the index matches the atomic number
		new Element( "Extra", "EP", 0, 0.0, 0, "x", 0, "x" ),

		new Element( "Hydrogen", "H", 1, 1.00794, 1, "-", 1, SBLOCK ),
		new Element( "Helium", "He", 2, 4.002602, 18, "Noble gas", 1, PBLOCK ),
		new Element( "Lithium", "Li", 3, 6.941, 1, "Alkali metal", 2, SBLOCK ),
		new Element( "Beryllium", "Be", 4, 9.012182, 2, "Alkaline earth metal", 2, SBLOCK ),

		new Element( "Boron", "B", 5, 10.811, 13, "-", 2, PBLOCK ),
		new Element( "Carbon", "C", 6, 12.0107, 14, "-", 2, PBLOCK ),
		new Element( "Nitrogen", "N", 7, 14.0067, 15, "Pnictogen", 2, PBLOCK ),
		new Element( "Oxygen", "O", 8, 15.9994, 16, "Chalcogen", 2, PBLOCK ),
		new Element( "Fluorine", "F", 9, 18.9984032, 17, "Halogen", 2, PBLOCK ),
		new Element( "Neon", "Ne", 10, 20.1797, 18, "Noble gas", 2, PBLOCK ),
		new Element( "Sodium", "Na", 11, 22.989770, 1, "Alkali metal", 3, SBLOCK ),
		new Element( "Magnesium", "Mg", 12, 24.3050, 2, "Alkaline earth metal", 3, SBLOCK ),
		new Element( "Aluminum", "Al", 13, 26.981538, 13, "-", 3, PBLOCK ),
		new Element( "Silicon", "Si", 14, 28.0855, 14, "-", 3, PBLOCK ),
		new Element( "Phosphorus", "P", 15, 30.973761, 15, "Pnictogen", 3, PBLOCK ),
		new Element( "Sulfur", "S", 16, 32.065, 16, "Chalcogen", 3, PBLOCK ),
		new Element( "Chlorine", "Cl", 17, 35.453, 17, "Halogen", 3, PBLOCK ),
		new Element( "Argon", "Ar", 18, 39.948, 18, "Noble gas", 3, PBLOCK ),
		new Element( "Potassium", "K", 19, 39.0983, 1, "Alkali metal", 4, SBLOCK ),
		new Element( "Calcium", "Ca", 20, 40.078, 2, "Alkaline earth metal", 4, SBLOCK ),
		new Element( "Scandium", "Sc", 21, 44.955910, 3, "-", 4, DBLOCK ),
		new Element( "Titanium", "Ti", 22, 47.867, 4, "-", 4, DBLOCK ),
		new Element( "Vanadium", "V", 23, 50.9415, 5, "-", 4, DBLOCK ),
		new Element( "Chromium", "Cr", 24, 51.9961, 6, "-", 4, DBLOCK ),
		new Element( "Manganese", "Mn", 25, 54.938049, 7, "-", 4, DBLOCK ),
		new Element( "Iron", "Fe", 26, 55.845, 8, "-", 4, DBLOCK ),
		new Element( "Cobalt", "Co", 27, 58.9332, 9, "-", 4, DBLOCK ),
		new Element( "Nickel", "Ni", 28, 58.6934, 10, "-", 4, DBLOCK ),
		new Element( "Copper", "Cu", 29, 63.546, 11, "Coinage metal", 4, DBLOCK ),
		new Element( "Zinc", "Zn", 30, 65.409, 12, "-", 4, DBLOCK ),
		new Element( "Gallium", "Ga", 31, 69.723, 13, "-", 4, PBLOCK ),
		new Element( "Germanium", "Ge", 32, 72.64, 14, "-", 4, PBLOCK ),
		new Element( "Arsenic", "As", 33, 74.9216, 15, "Pnictogen", 4, PBLOCK ),
		new Element( "Selenium", "Se", 34, 78.96, 16, "Chalcogen", 4, PBLOCK ),
		new Element( "Bromine", "Br", 35, 79.904, 17, "Halogen", 4, PBLOCK ),
		new Element( "Krypton", "Kr", 36, 83.798, 18, "Noble gas", 4, PBLOCK ),
		new Element( "Rubidium", "Rb", 37, 85.4678, 1, "Alkali metal", 5, SBLOCK ),
		new Element( "Strontium", "Sr", 38, 87.62, 2, "Alkaline earth metal", 5, SBLOCK ),
		new Element( "Yttrium", "Y", 39, 88.90585, 3, "-", 5, DBLOCK ),
		new Element( "Zirconium", "Zr", 40, 91.224, 4, "-", 5, DBLOCK ),
		new Element( "Niobium", "Nb", 41, 92.90638, 5, "-", 5, DBLOCK ),
		new Element( "Molybdenum", "Mo", 42, 95.94, 6, "-", 5, DBLOCK ),
		new Element( "Technetium", "Tc", 43, 98.0, 7, "-", 5, DBLOCK ),
		new Element( "Ruthenium", "Ru", 44, 101.07, 8, "Precious metal", 5, DBLOCK ),
		new Element( "Rhodium", "Rh", 45, 102.9055, 9, "Precious metal", 5, DBLOCK ),
		new Element( "Palladium", "Pd", 46, 106.42, 10, "Precious metal", 5, DBLOCK ),
		new Element( "Silver", "Ag", 47, 107.8682, 11, "Coinage metal", 5, DBLOCK ),
		new Element( "Cadmium", "Cd", 48, 112.411, 12, "-", 5, DBLOCK ),
		new Element( "Indium", "In", 49, 114.818, 13, "-", 5, PBLOCK ),
		new Element( "Tin", "Sn", 50, 118.710, 14, "-", 5, PBLOCK ),
		new Element( "Antimony", "Sb", 51, 121.76, 15, "Pnictogen", 5, PBLOCK ),
		new Element( "Tellurium", "Te", 52, 127.6, 16, "Chalcogen", 5, PBLOCK ),
		new Element( "Iodine", "I", 53, 126.90447, 17, "Halogen", 5, PBLOCK ),
		new Element( "Xenon", "Xe", 54, 131.293, 18, "Noble gas", 5, PBLOCK ),
		new Element( "Cesium", "Cs", 55, 132.90545, 1, "Alkali metal", 6, SBLOCK ),
		new Element( "Barium", "Ba", 56, 137.327, 2, "Alkaline earth metal", 6, SBLOCK ),
		new Element( "Lanthanum", "La", 57, 138.9055, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Cerium", "Ce", 58, 140.116, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Praseodymium", "Pr", 59, 140.90765, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Neodymium", "Nd", 60, 144.24, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Promethium", "Pm", 61, 145.0, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Samarium", "Sm", 62, 150.36, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Europium", "Eu", 63, 151.964, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Gadolinium", "Gd", 64, 157.25, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Terbium", "Tb", 65, 158.92534, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Dysprosium", "Dy", 66, 162.5, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Holmium", "Ho", 67, 164.93032, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Erbium", "Er", 68, 167.259, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Thulium", "Tm", 69, 168.93421, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Ytterbium", "Yb", 70, 173.04, -1, "Lanthanoid", 6, FBLOCK ),
		new Element( "Lutetium", "Lu", 71, 174.967, 3, "-", 6, DBLOCK ),
		new Element( "Hafnium", "Hf", 72, 178.49, 4, "-", 6, DBLOCK ),
		new Element( "Tantalum", "Ta", 73, 180.9479, 5, "-", 6, DBLOCK ),
		new Element( "Tungsten", "W", 74, 183.84, 6, "-", 6, DBLOCK ),
		new Element( "Rhenium", "Re", 75, 186.207, 7, "-", 6, DBLOCK ),
		new Element( "Osmium", "Os", 76, 190.23, 8, "Precious metal", 6, DBLOCK ),
		new Element( "Iridium", "Ir", 77, 192.217, 9, "Precious metal", 6, DBLOCK ),
		new Element( "Platinum", "Pt", 78, 195.078, 10, "Precious metal", 6, DBLOCK ),
		new Element( "Gold", "Au", 79, 196.96655, 11, "Coinage metal", 6, DBLOCK ),
		new Element( "Mercury", "Hg", 80, 200.59, 12, "-", 6, DBLOCK ),
		new Element( "Thallium", "Tl", 81, 204.3833, 13, "-", 6, PBLOCK ),
		new Element( "Lead", "Pb", 82, 207.2, 14, "-", 6, PBLOCK ),
		new Element( "Bismuth", "Bi", 83, 208.98038, 15, "Pnictogen", 6, PBLOCK ),
		new Element( "Polonium", "Po", 84, 209.0, 16, "Chalcogen", 6, PBLOCK ),
		new Element( "Astatine", "At", 85, 210.0, 17, "Halogen", 6, PBLOCK ),
		new Element( "Radon", "Rn", 86, 222.0, 18, "Noble Gas", 6, PBLOCK ),
		new Element( "Francium", "Fr", 87, 223.0, 1, "Alkali Metal", 7, SBLOCK ),
		new Element( "Radium", "Ra", 88, 226.0, 2, "Alkaline Earth Metal", 7, SBLOCK ),
		new Element( "Actinium", "Ac", 89, 227.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Thorium", "Th", 90, 232.0381, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Protactinium", "Pa", 91, 231.03588, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Uranium", "U", 92, 238.02891, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Neptunium", "Np", 93, 237.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Plutonium", "Pu", 94, 244.0, -1, "Actdinoid", 7, FBLOCK ),
		new Element( "Americium", "Am", 95, 243.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Curium", "Cm", 96, 247.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Berkelium", "Bk", 97, 247.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Californium", "Cf", 98, 251.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Einsteinium", "Es", 99, 252.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Fermium", "Fm", 100, 257.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Mendelevium", "Md", 101, 258.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Nobelium", "No", 102, 259.0, -1, "Actinoid", 7, FBLOCK ),
		new Element( "Lawrencium", "Lr", 103, 262.0, 3, "-", 7, DBLOCK ),
		new Element( "Rutherfordium", "Rf", 104, 261.0, 4, "-", 7, DBLOCK ),
		new Element( "Dubnium", "Db", 105, 262.0, 5, "-", 7, DBLOCK ),
		new Element( "Seaborgium", "Sg", 106, 266.0, 6, "-", 7, DBLOCK ),
		new Element( "Bohrium", "Bh", 107, 264.0, 7, "-", 7, DBLOCK ),
		new Element( "Hassium", "Hs", 108, 269.0, 8, "-", 7, DBLOCK ),
		new Element( "Meitnerium", "Mt", 109, 268.0, 9, "-", 7, DBLOCK ),
		new Element( "Darmstadtium", "Ds", 110, 271.0, 10, "-", 7, DBLOCK ),
		new Element( "Unununium", "Uuu", 111, 272.0, 11, "-", 7, DBLOCK ),
		new Element( "Ununbium", "Uub", 112, 285.0, 12, "-", 7, DBLOCK ),
		new Element( "Ununtrium", "Uut", 113, 0.0, 0, "-", -1, PBLOCK ),
		new Element( "Ununquadium", "Uuq", 114, 289.0, 14, "-", 7, PBLOCK ),
		new Element( "Ununpentium", "Uup", 115, 0.0, 0, "-", -1, PBLOCK ),
		new Element( "Ununhexium", "Uuh", 116, 292.0, 16, "Chalcogen", -1, PBLOCK ),
		new Element( "Ununseptium", "Uus", 117, 0.0, 0, "-", -1, PBLOCK ),
		new Element( "Ununoctium", "Uuo", 118, 0.0, 0, "-", -1, PBLOCK ),
	};

	private static Hashtable symbolToElementHash = null;

	static
	{
		symbolToElementHash = new Hashtable( );
		for ( int i=0; i<elements.length; i++ )
		{
			// Mixed case
			symbolToElementHash.put( elements[i].symbol, elements[i] );
			// Upper case
			symbolToElementHash.put( elements[i].symbol.toUpperCase(), elements[i] );
			// Lower case
			symbolToElementHash.put( elements[i].symbol.toLowerCase(), elements[i] );
		}
		
	}

	//
	// Primary Methods
	//

	/**
	 *  Return the number of Elements stored in this table.
	 */
	public static int getElementCount( )
	{
		return elements.length;
	}

	/**
	 *  Get an Element by its atomic number.
	 */
	public static Element getElement( int atomic_number )
	{
		if ( atomic_number < 1 ) return null;
		if ( atomic_number >= elements.length ) return null;
		return (Element) elements[atomic_number];
	}
	

	/**
	 *  Get an Element by its symbol.
	 */
	public static Element getElement( String symbol )
	{
		return (Element) symbolToElementHash.get( symbol );
	}
	
	public static boolean isElementSymbol(String s){
		return symbolToElementHash.containsKey(s);
	}
	
	public static Element getElement(short index){
		if (index < 0 && index >= elements.length) return null;
		return (Element)elements[(int)index];
	}

	//
	// Utility Methods
	//

	/**
	 *  Get an Element name by its atomic number.
	 */
	public static String getElementName( int atomic_number )
	{
		if ( atomic_number < 1 ) return null;
		if ( atomic_number >= elements.length ) return null;
		return elements[atomic_number].name;
	}
	
	public static String getElementSymbol( int atomic_number){
		if ( atomic_number < 1 ) return null;
		if ( atomic_number >= elements.length ) return null;
		return elements[atomic_number].symbol;
		
	}
	
	public static String getElementSymbol( short index){
		if ( index < 1 ) return null;
		if ( index >= elements.length ) return null;
		return elements[(int)index].symbol;
		
	}

	/**
	 *  Get an Element name by its symbol.
	 */
	public static String getElementName( String symbol )
	{
		Element element = (Element) symbolToElementHash.get( symbol );
		if ( element == null ) return null;
		return element.name;
	}

	/**
	 *  Get an Element atomic number by its symbol.
	 */
	public static int getElementNumber( String symbol )
	{
		Element element = (Element) symbolToElementHash.get( symbol );
		if ( element == null ) return -1;
		return element.atomic_number;
	}

	/**
	 *  Get an Element atomic weight by its atomic number.
	 */
	public static double getElementWeight( int atomic_number )
	{
		if ( atomic_number < 1 ) return 0.0;
		if ( atomic_number >= elements.length ) return 0.0;
		return elements[atomic_number].atomic_weight;
	}

	/**
	 *  Get an Element atomic weight by its symbol.
	 */
	public static double getElementWeight( String symbol )
	{
		Element element = (Element) symbolToElementHash.get( symbol );
		if ( element == null ) return 0.0;
		return element.atomic_weight;
	}
	
	public static double getElementWeight( short index ){
		Element element = elements[(int)index];
		if ( element == null ) return 0.0;
		return element.atomic_weight;
	}
	
	
	
	public static String getElementByWeight(double weight){
		int input = (int)Math.round(weight);
		for (int i = 0; i < elements.length; i++){
			Element e = elements[i];
			if (input == (int)Math.round(e.atomic_weight)){
				return e.symbol;
			}
		}
		
		return "EP";
	}
	
	public static boolean isElement(short index){
		return (index >=0 && index < elements.length);
	}
}