/* * Jalview - A Sequence Alignment Editor and Viewer (Version 2.9) * Copyright (C) 2015 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.FeatureRenderer; import jalview.api.SequenceRenderer; import jalview.datamodel.AlignmentI; import jalview.datamodel.SequenceI; import jalview.structure.StructureMapping; import jalview.structure.StructureMappingcommandSet; import jalview.structure.StructureSelectionManager; import java.awt.Color; import java.util.ArrayList; /** * Routines for generating Jmol commands for Jalview/Jmol binding another * cruisecontrol test. * * @author JimP * */ public class JmolCommands { /** * Jmol utility which constructs the commands to colour chains by the given * alignment * * @returns Object[] { Object[] { , * */ public static StructureMappingcommandSet[] getColourBySequenceCommand( StructureSelectionManager ssm, String[] files, SequenceI[][] sequence, SequenceRenderer sr, FeatureRenderer fr, AlignmentI alignment) { ArrayList 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; int lastPos = -1; 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 = alignment.findIndex(sequence[pdbfnum][s])) > -1) { SequenceI asp = alignment.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 < 1 || pos == lastPos) continue; lastPos = pos; Color col = sr.getResidueBoxColour(sequence[pdbfnum][s], r); if (fr != null) col = fr.findFeatureColour(col, sequence[pdbfnum][s], r); String newSelcom = (mapping[m].getChain() != " " ? ":" + mapping[m].getChain() : "") + "/" + (pdbfnum + 1) + ".1" + ";color[" + col.getRed() + "," + col.getGreen() + "," + 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 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; } }