/* * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$) * Copyright (C) $$Year-Rel$$ The Jalview Authors * * This file is part of Jalview. * * Jalview is free software: you can redistribute it and/or * modify it under the terms of the GNU General Public License * as published by the Free Software Foundation, either version 3 * of the License, or (at your option) any later version. * * Jalview is distributed in the hope that it will be useful, but * WITHOUT ANY WARRANTY; without even the implied warranty * of MERCHANTABILITY or FITNESS FOR A PARTICULAR * PURPOSE. See the GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with Jalview. If not, see . * The Jalview Authors are detailed in the 'AUTHORS' file. */ package jalview.ext.jmol; import jalview.api.AlignViewportI; import jalview.api.AlignmentViewPanel; import jalview.api.FeatureRenderer; import jalview.api.SequenceRenderer; import jalview.datamodel.AlignmentI; import jalview.datamodel.HiddenColumns; import jalview.datamodel.SequenceI; import jalview.ext.rbvi.chimera.AtomSpecModel; import jalview.renderer.seqfeatures.FeatureColourFinder; import jalview.structure.StructureMapping; import jalview.structure.StructureMappingcommandSet; import jalview.structure.StructureSelectionManager; import jalview.util.StructureCommands; import java.awt.Color; import java.util.ArrayList; import java.util.List; import java.util.Map; /** * Routines for generating Jmol commands for Jalview/Jmol binding * * @author JimP * */ public class JmolCommands extends StructureCommands { private static final String COMMA = ","; /** * Get commands to colour structure by sequence * * @param ssm * @param files * @param sequence * @param sr * @param viewPanel * @return * @deprecated only called by applet code * @see #getColourBySequenceCommand(Map) */ @Deprecated public static StructureMappingcommandSet[] getColourBySequenceCommand( StructureSelectionManager ssm, String[] files, SequenceI[][] sequence, SequenceRenderer sr, AlignmentViewPanel viewPanel) { FeatureRenderer fr = viewPanel.getFeatureRenderer(); FeatureColourFinder finder = new FeatureColourFinder(fr); AlignViewportI viewport = viewPanel.getAlignViewport(); HiddenColumns cs = viewport.getAlignment().getHiddenColumns(); AlignmentI al = viewport.getAlignment(); List cset = new ArrayList<>(); for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) { StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]); StringBuffer command = new StringBuffer(); StructureMappingcommandSet smc; ArrayList str = new ArrayList<>(); if (mapping == null || mapping.length < 1) { continue; } for (int s = 0; s < sequence[pdbfnum].length; s++) { for (int sp, m = 0; m < mapping.length; m++) { if (mapping[m].getSequence() == sequence[pdbfnum][s] && (sp = al.findIndex(sequence[pdbfnum][s])) > -1) { int lastPos = StructureMapping.UNASSIGNED_VALUE; SequenceI asp = al.getSequenceAt(sp); for (int r = 0; r < asp.getLength(); r++) { // no mapping to gaps in sequence if (jalview.util.Comparison.isGap(asp.getCharAt(r))) { continue; } int pos = mapping[m].getPDBResNum(asp.findPosition(r)); if (pos == lastPos) { continue; } if (pos == StructureMapping.UNASSIGNED_VALUE) { // terminate current colour op if (command.length() > 0 && command.charAt(command.length() - 1) != ';') { command.append(";"); } // reset lastPos lastPos = StructureMapping.UNASSIGNED_VALUE; continue; } lastPos = pos; Color col = sr.getResidueColour(sequence[pdbfnum][s], r, finder); /* * shade hidden regions darker */ if (!cs.isVisible(r)) { col = Color.GRAY; } String newSelcom = (mapping[m].getChain() != " " ? ":" + mapping[m].getChain() : "") + "/" + (pdbfnum + 1) + ".1" + ";color[" + col.getRed() + COMMA + col.getGreen() + COMMA + col.getBlue() + "]"; if (command.length() > newSelcom.length() && command .substring(command.length() - newSelcom.length()) .equals(newSelcom)) { command = JmolCommands.condenseCommand(command, pos); continue; } // TODO: deal with case when buffer is too large for Jmol to parse // - execute command and flush if (command.length() > 0 && command.charAt(command.length() - 1) != ';') { command.append(";"); } if (command.length() > 51200) { // add another chunk str.add(command.toString()); command.setLength(0); } command.append("select " + pos); command.append(newSelcom); } // break; } } } { // add final chunk str.add(command.toString()); command.setLength(0); } // Finally, add the command set ready to be returned. cset.add(new StructureMappingcommandSet(JmolCommands.class, files[pdbfnum], str.toArray(new String[str.size()]))); } return cset.toArray(new StructureMappingcommandSet[cset.size()]); } public static StringBuffer condenseCommand(StringBuffer command, int pos) { // work back to last 'select' int p = command.length(), q = p; do { p -= 6; if (p < 1) { p = 0; } ; } while ((q = command.indexOf("select", p)) == -1 && p > 0); StringBuffer sb = new StringBuffer(command.substring(0, q + 7)); command = command.delete(0, q + 7); String start; if (command.indexOf("-") > -1) { start = command.substring(0, command.indexOf("-")); } else { start = command.substring(0, command.indexOf(":")); } sb.append(start + "-" + pos + command.substring(command.indexOf(":"))); return sb; } /** * Answers a Jmol 'color' command to colour residues as described by the given * map of {@code } * * @param map * @return */ public static String[] getColourBySequenceCommand( Map map) { String[] cmds = new String[map.keySet().size()]; int i = 0; for (Object o : map.keySet()) { StringBuilder cmd = new StringBuilder(128); Color c = (Color) o; String atomSpec = getAtomSpec(map.get(o)); cmd.append("color (").append(atomSpec).append(") [") .append(c.getRed()).append(COMMA).append(c.getGreen()) .append(COMMA).append(c.getBlue()).append("];"); cmds[i] = cmd.toString(); i++; } return cmds; } /** * Builds a Jmol syntax selection expression from the given model, for example * *
   * (61-64,70)&:A/1.1,(12-25,41-44)&:B/1.1,12:A/2.1
   * for model 1, chain A, residues 61-64 and 70, chain B residues 12-25 and 41-44, model 2 chain A residue 12
   * 
* * Note the brackets to group multiple residue ranges for the same chain * (without bracketing, ranges would apply to all chains) * * @param atomSpecModel * @return */ public static String getAtomSpec(AtomSpecModel atomSpecModel) { StringBuilder sb = new StringBuilder(64); for (int model : atomSpecModel.getModels()) { for (String chain : atomSpecModel.getChains(model)) { if (sb.length() > 0) { sb.append(COMMA); } boolean firstRange = true; List rangeList = atomSpecModel.getRanges(model, chain); if (rangeList.size() > 1) { sb.append("("); } appendResidueRange(sb, rangeList, null, firstRange); if (rangeList.size() > 1) { sb.append(")&"); } sb.append(":").append(chain.trim()).append("/") .append(String.valueOf(model + 1)) .append(".1"); } } return sb.toString(); } }