1 package org.jmol.util; 2 3 4 import javajs.util.P3; 5 6 /** 7 * Just the bare minimum for CIP, and non-BioSMILES 8 */ 9 public interface SimpleNode { 10 setCIPChirality(int rs)11 void setCIPChirality(int rs); 12 getIsotopeNumber()13 int getIsotopeNumber(); 14 getAtomName()15 String getAtomName(); 16 17 /** 18 * Get the total number of bonds, including hydrogen bonds. 19 * 20 * @return number of bonds 21 */ getBondCount()22 int getBondCount(); 23 24 /** 25 * Get the total number of covalent bonds, thus not including hydrogen bonds. 26 * 27 * @return number of bonds 28 */ getCovalentBondCount()29 int getCovalentBondCount(); 30 31 /** 32 * Get the bond array, including hydrogen bonds. 33 * 34 * @return number of bonds 35 */ getEdges()36 SimpleEdge[] getEdges(); 37 38 /** 39 * 40 * @return the atomic number for this aotm 41 */ getElementNumber()42 int getElementNumber(); 43 44 /** 45 * 46 * @return the formal charge for this atom 47 */ getFormalCharge()48 int getFormalCharge(); 49 50 /** 51 * 52 * @return the unique ID number associated with this atom (which in Jmol is its position in the atoms[] array 53 */ getIndex()54 int getIndex(); 55 56 /** 57 * 58 * @return the mass or, if specified, the mass number 59 */ getMass()60 float getMass(); 61 62 /** 63 * 64 * @return the sum of the bond orders for this atom 65 */ getValence()66 int getValence(); 67 68 /** 69 * 70 * @return the position of this atom 71 */ getXYZ()72 P3 getXYZ(); 73 74 75 } 76