// $Id: PickUtils.java,v 1.1 2006/05/20 17:02:03 Sasha Buzko Exp $ // // Copyright 2000-2004 The Regents of the University of California. // All Rights Reserved. // // Permission to use, copy, modify and distribute any part of this // Molecular Biology Toolkit (MBT) // for educational, research and non-profit purposes, without fee, and without // a written agreement is hereby granted, provided that the above copyright // notice, this paragraph and the following three paragraphs appear in all // copies. // // Those desiring to incorporate this MBT into commercial products // or use for commercial purposes should contact the Technology Transfer & // Intellectual Property Services, University of California, San Diego, 9500 // Gilman Drive, Mail Code 0910, La Jolla, CA 92093-0910, Ph: (858) 534-5815, // FAX: (858) 534-7345, E-MAIL:invent@ucsd.edu. // // IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR // DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING // LOST PROFITS, ARISING OUT OF THE USE OF THIS MBT, EVEN IF THE // UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.// // THE MBT PROVIDED HEREIN IS ON AN "AS IS" BASIS, AND THE // UNIVERSITY OF CALIFORNIA HAS NO OBLIGATION TO PROVIDE MAINTENANCE, SUPPORT, // UPDATES, ENHANCEMENTS, OR MODIFICATIONS. THE UNIVERSITY OF CALIFORNIA MAKES // NO REPRESENTATIONS AND EXTENDS NO WARRANTIES OF ANY KIND, EITHER IMPLIED OR // EXPRESS, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF // MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE, OR THAT THE USE OF THE // MBT WILL NOT INFRINGE ANY PATENT, TRADEMARK OR OTHER RIGHTS. // // For further information, please see: http://mbt.sdsc.edu // // History: // $Log: PickUtils.java,v $ // 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 19:42:26 Sasha Buzko // Initial commit // // Revision 1.1 2006/01/06 00:40:25 Administrator // *** empty log message *** // // Revision 1.2 2005/11/08 20:58:33 moreland // Switched style code to new StructureStyles API. // // Revision 1.1 2004/10/22 23:42:31 moreland // First version. // // Revision 1.0 2004/09/08 18:06:54 moreland // First version. // package edu.sdsc.mbt.util; import edu.sdsc.mbt.*; /** * This class provides a number of utility methods for handling picking * and subsequent selection. Provides pick-level behavior mapping * (eg: Atoms->Residues->Fragments->Chains). Provides closestAtom method * to determine the closest atom relative to a specified StructureComponent * and point in 3D space. *

* @author John L. Moreland * @see edu.sdsc.mbt.StructureComponent */ public class PickUtils { public static final int PICK_AUTO = 0; public static final int PICK_ATOMS = 1; public static final int PICK_RESIDUES = 2; public static final int PICK_FRAGMENTS = 3; public static final int PICK_CHAINS = 4; public static final int PICK_MOLECULES = 5; private static final int PICK_MIN = PICK_AUTO; private static final int PICK_MAX = PICK_MOLECULES; public static int pickLevel = PICK_AUTO; /** * Set the structure component pick level. */ public static void setPickLevel( int level ) { if ( (level < PICK_MIN) || (level > PICK_MAX) ) throw new IllegalArgumentException( "invalid pick level" ); pickLevel = level; } /** * Get the structure component pick level. */ public static int getPickLevel( ) { return pickLevel; } /** * Walk the data hierarchy (atom/bond-residue-fragment-chain-molecule) * from the given structure component level toward the current pick level, * and return the current pick level component. */ public static StructureComponent pickLevelComponent( StructureComponent sc, double[] coord ) { if ( sc == null ) throw new NullPointerException( "null StructureComponent" ); if ( coord == null ) throw new NullPointerException( "null coord" ); StructureComponent result = sc; // Default result is the source. if ( pickLevel != PICK_AUTO ) { String scType = sc.getStructureComponentType( ); int scLevel = PICK_AUTO; if ( scType == StructureComponentRegistry.TYPE_ATOM ) scLevel = PICK_ATOMS; else if ( scType == StructureComponentRegistry.TYPE_BOND ) scLevel = PICK_ATOMS; else if ( scType == StructureComponentRegistry.TYPE_RESIDUE ) scLevel = PICK_RESIDUES; else if ( scType == StructureComponentRegistry.TYPE_FRAGMENT ) scLevel = PICK_FRAGMENTS; else if ( scType == StructureComponentRegistry.TYPE_CHAIN ) scLevel = PICK_CHAINS; if ( pickLevel != scLevel ) { StructureMap structureMap = sc.getStructure().getStructureMap( ); Atom atom = closestAtom( sc, coord ); if ( atom == null ) return result; if ( pickLevel == PICK_ATOMS ) { if ( scType != StructureComponentRegistry.TYPE_BOND ) result = atom; return result; } Residue residue = structureMap.getResidue( atom ); if ( residue == null ) return result; if ( pickLevel == PICK_RESIDUES ) { result = residue; return result; } Fragment fragment = residue.getFragment( ); if ( fragment == null ) return result; if ( pickLevel == PICK_FRAGMENTS ) { result = fragment; return result; } Chain chain = fragment.getChain( ); if ( chain == null ) return result; if ( pickLevel == PICK_CHAINS ) { result = chain; return result; } } } return result; } /** * Find the atom object within the specified structure component which * is closest to the given coordinate. */ public static Atom closestAtom( StructureComponent sc, double[] coord ) { Atom result = null; String scType = sc.getStructureComponentType( ); if ( scType == StructureComponentRegistry.TYPE_ATOM ) { result = (Atom) sc; } else if ( scType == StructureComponentRegistry.TYPE_BOND ) { Bond bond = (Bond) sc; Atom atom0 = bond.getAtom( 0 ); Atom atom1 = bond.getAtom( 1 ); double dist0 = Algebra.distance( coord, atom0.coordinate ); double dist1 = Algebra.distance( coord, atom1.coordinate ); if ( dist0 <= dist1 ) result = atom0; else result = atom1; } else if ( scType == StructureComponentRegistry.TYPE_RESIDUE ) { Residue residue = (Residue) sc; double minDist = 10000.0f; int atomCount = residue.getAtomCount( ); for ( int i=0; i