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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, Switzerland
*
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
* 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
* 3. Neither the name of the the copyright holder nor the
* names of its contributors may be used to endorse or promote products
* derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
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package com.actelion.research.chem;
import java.util.Hashtable;
public class PeriodicTable {
public static final int ConnectionPoint = 0;
public static final int Hydrogen = 1;
public static final int Carbon = 6;
public static final int Nitrogen = 7;
public static final int Oxygen = 8;
public static final int Fluorine = 9;
public static final int Silicon = 14;
public static final int Phosphorus = 15;
public static final int Sulfur = 16;
public static final int Chlorine = 17;
public static final int Bromine = 35;
public static final int Iodine = 53;
private static Element[] arrData;
private Hashtable htblDataAtNo;
private Hashtable htblDataName;
private Hashtable htblDataSymbol;
private static PeriodicTable tbl;
private PeriodicTable() {
htblDataAtNo = new Hashtable();
htblDataName = new Hashtable();
htblDataSymbol = new Hashtable();
// Order Number, Element Symbol, Atomic Weight, Covalent Radius, VdW radius
arrData = new Element [] {
new Element(1, "Hydrogen" , "H" ,1.008 ,0.435 ,1.185 ),
new Element(2, "Helium" , "He" ,4.003 ,0.93 ,1.785 ),
new Element(3, "Lithium" , "Li" ,6.94 ,1.5199 ,0 ),
new Element(4, "Beryllium" , "Be" ,9.013 ,1.143 ,0 ),
new Element(5, "Boron" , "B" ,10.82 ,0.975 ,1.7 ),
new Element(6, "Carbon" , "C" ,12.011 ,0.655 ,1.75 ),
new Element(7, "Nitrogen" , "N" ,14.008 ,0.75 ,1.525 ),
new Element(8, "Oxygen" , "O" ,16 ,0.73 ,1.4 ),
new Element(9, "Fluorine" , "F" ,19 ,0.72 ,1.35 ),
new Element(10, "Neon" , "Ne" ,20.183 ,0.71 ,1.6 ),
new Element(11, "Sodium" , "Na" ,22.991 ,1.8579 ,0 ),
new Element(12, "Magnesium" , "Mg" ,24.32 ,1.6047 ,0 ),
new Element(13, "Aluminum" , "Al" ,26.98 ,1.4318 ,0 ),
new Element(14, "Silicon" , "Si" ,28.09 ,1.1758 ,2 ),
new Element(15, "Phosphorus" , "P" ,30.975 ,1.06 ,1.9 ),
new Element(16, "Sulfur" , "S" ,32.066 ,1.02 ,1.85 ),
new Element(17, "Chlorine" , "Cl" ,35.457 ,0.99 ,1.78 ),
new Element(18, "Argon" , "Ar" ,39.944 ,0.98 ,1.9 ),
new Element(19, "Potassium" , "K" ,39.1 ,2.262 ,0 ),
new Element(20, "Calcium" , "Ca" ,40.08 ,1.9758 ,0 ),
new Element(21, "Scandium" , "Sc" ,44.96 ,1.6545 ,0 ),
new Element(22, "Titanium" , "Ti" ,47.9 ,1.4755 ,0 ),
new Element(23, "Vanadium" , "V" ,50.95 ,1.309 ,0 ),
new Element(24, "Chromium" , "Cr" ,52.01 ,1.249 ,0 ),
new Element(25, "Manganese" , "Mn" ,54.94 ,1.35 ,0 ),
new Element(26, "Iron" , "Fe" ,55.85 ,1.2411 ,0 ),
new Element(27, "Cobalt" , "Co" ,58.94 ,1.2535 ,0 ),
new Element(28, "Nickel" , "Ni" ,58.69 ,1.246 ,0 ),
new Element(29, "Copper" , "Cu" ,63.54 ,1.278 ,0 ),
new Element(30, "Zinc" , "Zn" ,65.38 ,1.3325 ,0 ),
new Element(31, "Gallium" , "Ga" ,69.72 ,1.3501 ,0 ),
new Element(32, "Germanium" , "Ge" ,72.6 ,1.2248 ,0 ),
new Element(33, "Arsenic" , "As" ,74.91 ,1.2 ,2.1 ),
new Element(34, "Selenium" , "Se" ,78.96 ,1.16 ,2 ),
new Element(35, "Bromine" , "Br" ,79.916 ,1.14 ,1.97 ),
new Element(36, "Krypton" , "Kr" ,83.8 ,1.12 ,2 ),
new Element(37, "Rubidium" , "Rb" ,85.48 ,2.47 ,0 ),
new Element(38, "Strontium" , "Sr" ,87.63 ,2.1513 ,0 ),
new Element(39, "Yttrium" , "Y" ,88.92 ,1.8237 ,0 ),
new Element(40, "Zirconium" , "Zr" ,91.22 ,1.6156 ,0 ),
new Element(41, "Niobium" , "Nb" ,92.91 ,1.4318 ,0 ),
new Element(42, "Molybdenum" , "Mo" ,95.95 ,1.3626 ,0 ),
new Element(43, "Technetium" , "Tc" ,99 ,1.3675 ,0 ),
new Element(44, "Ruthenium" , "Ru" ,101.1 ,1.3529 ,0 ),
new Element(45, "Rhodium" , "Rh" ,102.91 ,1.345 ,0 ),
new Element(46, "Palladium" , "Pd" ,106.7 ,1.3755 ,0 ),
new Element(47, "Silver" , "Ag" ,107.88 ,1.4447 ,0 ),
new Element(48, "Cadmium" , "Cd" ,112.41 ,1.4894 ,0 ),
new Element(49, "Indium" , "In" ,114.76 ,1.6662 ,0 ),
new Element(50, "Tin" , "Sn" ,118.7 ,1.5375 ,0 ),
new Element(51, "Antimony" , "Sb" ,121.76 ,1.4 ,2.2 ),
new Element(52, "Tellurium" , "Te" ,127.61 ,1.36 ,2.2 ),
new Element(53, "Iodine" , "I" ,126.91 ,1.33 ,2.2 ),
new Element(54, "Xenon" , "Xe" ,131.3 ,1.31 ,2.2 ),
new Element(55, "Cesium" , "Cs" ,132.91 ,2.6325 ,0 ),
new Element(56, "Barium" , "Ba" ,137.36 ,2.1705 ,0 ),
new Element(57, "Lanthanum" , "La" ,138.92 ,1.8725 ,0 ),
new Element(58, "Cerium" , "Ce" ,140.13 ,1.8243 ,0 ),
new Element(59, "Praesodymium" , "Pr" ,140.92 ,1.8362 ,0 ),
new Element(60, "Neodymium" , "Nd" ,144.27 ,1.8295 ,0 ),
new Element(61, "Promethium" , "Pm" ,145 ,1.809 ,0 ),
new Element(62, "Samarium" , "Sm" ,150.43 ,1.804 ,0 ),
new Element(63, "Europium" , "Eu" ,152 ,1.984 ,0 ),
new Element(64, "Gadolinium" , "Gd" ,156.9 ,1.818 ,0 ),
new Element(65, "Terbium" , "Tb" ,158.93 ,1.8005 ,0 ),
new Element(66, "Dyprosium" , "Dy" ,162.46 ,1.7951 ,0 ),
new Element(67, "Holmium" , "Ho" ,164.94 ,1.7886 ,0 ),
new Element(68, "Erbium" , "Er" ,167.2 ,1.7794 ,0 ),
new Element(69, "Thulium" , "Tm" ,168.94 ,1.7687 ,0 ),
new Element(70, "Ytterbium" , "Yb" ,173.04 ,1.9396 ,0 ),
new Element(71, "Lutetium" , "Lu" ,174.99 ,1.7515 ,0 ),
new Element(72, "Hafnium" , "Hf" ,178.6 ,1.5973 ,0 ),
new Element(73, "Tantalium" , "Ta" ,180.95 ,1.428 ,0 ),
new Element(74, "Wolfram" , "W" ,183.92 ,1.3705 ,0 ),
new Element(75, "Rhenium" , "Re" ,186.31 ,1.38 ,0 ),
new Element(76, "Osmium" , "Os" ,190.2 ,1.3676 ,0 ),
new Element(77, "Iridium" , "Ir" ,192.2 ,1.3573 ,0 ),
new Element(78, "Platinum" , "Pt" ,195.23 ,1.3873 ,0 ),
new Element(79, "Gold" , "Au" ,197 ,1.4419 ,0 ),
new Element(80, "Mercury" , "Hg" ,200.61 ,1.5025 ,0 ),
new Element(81, "Thallium" , "Tl" ,204.39 ,1.7283 ,0 ),
new Element(82, "Lead" , "Pb" ,207.21 ,1.7501 ,0 ),
new Element(83, "Bismuth" , "Bi" ,209 ,1.46 ,0 ),
new Element(84, "Polonium" , "Po" ,210 ,1.46 ,0 ),
new Element(85, "Astatine" , "At" ,210 ,1.45 ,0 ),
new Element(86, "Radon" , "Rn" ,222 ,1.43 ,0 ),
new Element(87, "Francium" , "Fr" ,223 ,2.5 ,0 ),
new Element(88, "Radium" , "Ra" ,226.05 ,2.14 ,0 ),
new Element(89, "Actinium" , "Ac" ,227 ,1.8775 ,0 ),
new Element(90, "Thorium" , "Th" ,232.05 ,1.7975 ,0 ),
new Element(91, "Protactinium" , "Pa" ,231 ,1.6086 ,0 ),
new Element(92, "Uranium" , "U" ,238.07 ,1.5683 ,0 ),
new Element(93, "Neptunium" , "Np" ,237 ,0 ,0 ),
new Element(94, "Plutonium" , "Pu" ,242 ,0 ,0 ),
new Element(95, "Americium" , "Am" ,243 ,0 ,0 ),
new Element(96, "Curium" , "Cm" ,243 ,0 ,0 ),
new Element(97, "Berkelium" , "Bk" ,245 ,0 ,0 ),
new Element(98, "Californium" , "Cf" ,246 ,0 ,0 ),
new Element(99, "Einsteinium" , "E" ,-999 ,0 ,0 ),
new Element(100, "Fermium" , "Fm" ,-999 ,0 ,0 ),
new Element(101, "Mendelevium" , "Mv" ,-999 ,0 ,0 ),
new Element(120, "Dummy" , "*" ,0.0 ,0 ,0 ),
new Element(121, "Any" , "A" ,0.0 ,0 ,0 ),
new Element(122, "List" , "L" ,0.0 ,0 ,0 )};
for (int ii = 0; ii < arrData.length; ii++) {
htblDataAtNo
.put(new Integer(arrData[ii].getOrderNumber()), arrData[ii]);
htblDataName.put(arrData[ii].getName(), arrData[ii]);
htblDataSymbol.put(arrData[ii].getSymbol(), arrData[ii]);
}
}
private static PeriodicTable getInstance() {
if (tbl == null) {
tbl = new PeriodicTable();
}
return tbl;
}
/**
*
* @param sNameOrSymbol
* @return atomic order number or 0 if the input can not be resolved to an element.
*/
public static int number(String sNameOrSymbol) {
int iOrderNumber = 0;
Element el = getInstance().htblDataName.get(sNameOrSymbol);
if (el == null)
el = getInstance().htblDataSymbol.get(sNameOrSymbol);
if (el != null)
iOrderNumber = el.getOrderNumber();
return iOrderNumber;
}
public static String symbol(int iOrderNumber) {
String sSymbol = "";
Element el = getInstance().htblDataAtNo.get(iOrderNumber);
if (el != null)
sSymbol = el.getSymbol();
return sSymbol;
}
public static int size(){
return getInstance().htblDataAtNo.size();
}
/**
*
* @param iOrderNumber
* @return element weight
*/
public static double getWeight(int iOrderNumber) {
Element el = getInstance().htblDataAtNo.get(iOrderNumber);
return el.getWeight();
}
public static String name(int iOrderNumber) {
String sName = "";
Element el = getInstance().htblDataAtNo.get(iOrderNumber);
if (el != null)
sName = el.getName();
return sName;
}
public static Element getElement(int orderNumber) {
return getInstance().htblDataAtNo.get(orderNumber);
}
public String toString() {
String sPeriodicTable = "";
return sPeriodicTable;
}
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