001/* 002 * BioJava development code 003 * 004 * This code may be freely distributed and modified under the 005 * terms of the GNU Lesser General Public Licence. This should 006 * be distributed with the code. If you do not have a copy, 007 * see: 008 * 009 * http://www.gnu.org/copyleft/lesser.html 010 * 011 * Copyright for this code is held jointly by the individual 012 * authors. These should be listed in @author doc comments. 013 * 014 * For more information on the BioJava project and its aims, 015 * or to join the biojava-l mailing list, visit the home page 016 * at: 017 * 018 * http://www.biojava.org/ 019 * 020 * Created on Sep 12, 2007 021 * 022 */ 023package org.biojava.nbio.structure.io; 024 025import org.biojava.nbio.structure.*; 026 027import java.util.ArrayList; 028import java.util.List; 029 030/** Converts full atom representations to Calpha only ones. 031 * 032 * @author Andreas Prlic 033 * @version %I% %G% 034 */ 035public class CAConverter { 036 037 038 /** Convert a List of chain objects to another List of chains, containing Representative atoms only. 039 * 040 * @param chains list of chains 041 * @return a list of chains 042 * @since Biojava 4.1.0 043 */ 044 public static List<Chain> getRepresentativeAtomsOnly(List<Chain> chains){ 045 List<Chain> newChains = new ArrayList<Chain>(); 046 047 for (Chain chain : chains){ 048 Chain newChain = getRepresentativeAtomsOnly(chain); 049 newChains.add(newChain); 050 } 051 052 return newChains; 053 } 054 055 /** 056 * Convert a Chain to a new Chain containing C-alpha atoms only. 057 * 058 * @param chain to convert 059 * @return a new chain containing Amino acids with C-alpha only. 060 * @since Biojava 4.1.0 061 */ 062 public static Chain getRepresentativeAtomsOnly(Chain chain){ 063 064 Chain newChain = new ChainImpl(); 065 newChain.setId(chain.getId()); 066 newChain.setName(chain.getName()); 067 newChain.setEntityInfo(chain.getEntityInfo()); 068 newChain.setSwissprotId(chain.getSwissprotId()); 069 070 List<Group> groups = chain.getAtomGroups(); 071 072 grouploop: 073 for (Group g: groups){ 074 List<Atom> atoms = g.getAtoms(); 075 076 if ( ! (g instanceof AminoAcid)) 077 continue; 078 079 for (Atom a : atoms){ 080 081 if ( a.getName().equals(StructureTools.CA_ATOM_NAME) && a.getElement()==Element.C){ 082 // we got a CA atom in this group! 083 AminoAcid n = new AminoAcidImpl(); 084 n.setPDBName(g.getPDBName()); 085 n.setResidueNumber(g.getResidueNumber()); 086 n.addAtom(a); 087 newChain.addGroup(n); 088 continue grouploop; 089 090 } 091 } 092 093 } 094 return newChain; 095 } 096}