/* * 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.rbvi.chimera; import jalview.structure.AtomSpecModel; import jalview.util.ColorUtils; import jalview.util.IntRangeComparator; import java.awt.Color; import java.util.Collections; import java.util.Iterator; import java.util.List; /** * Routines for generating ChimeraX commands for Jalview/ChimeraX binding */ public class ChimeraXCommands extends ChimeraCommands { private static final String CMD_COLOUR_BY_CHARGE = "color white;color :ASP,GLU red;color :LYS,ARG blue;color :CYS yellow"; @Override public String colourByCharge() { return CMD_COLOUR_BY_CHARGE; } @Override public String getResidueSpec(String residue) { return ":" + residue; } @Override public String setBackgroundColour(Color col) { // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/set.html return "set bgColor " + ColorUtils.toTkCode(col); } @Override protected String getColourCommand(AtomSpecModel colourData, Color colour) { // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/color.html String colourCode = getColourString(colour); return "color " + getAtomSpec(colourData, false) + " " + colourCode; } @Override public String focusView() { // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/view.html return "view"; } /** * {@inheritDoc} * * @return */ @Override public int getModelStartNo() { return 1; } /** * Returns a viewer command to set the given residue attribute value on * residues specified by the AtomSpecModel, for example * *
   * setattr #0/A:3-9,14-20,39-43 res jv_strand 'strand' create true
   * 
* * @param attributeName * @param attributeValue * @param atomSpecModel * @return */ @Override protected String getSetAttributeCommand(String attributeName, String attributeValue, AtomSpecModel atomSpecModel) { StringBuilder sb = new StringBuilder(128); sb.append("setattr ").append(getAtomSpec(atomSpecModel, false)); sb.append(" res ").append(attributeName).append(" '") .append(attributeValue).append("'"); sb.append(" create true"); return sb.toString(); } @Override public String openCommandFile(String path) { // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html return "open " + path; } @Override public String saveSession(String filepath) { // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/save.html return "save session " + filepath; } /** * Returns the range(s) formatted as a ChimeraX atomspec, for example *

* #1/A:2-20,30-40/B:10-20|#2/A:12-30 * * @return */ @Override public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly) { StringBuilder sb = new StringBuilder(128); boolean firstModel = true; for (Integer model : atomSpec.getModels()) { if (!firstModel) { sb.append("|"); } firstModel = false; appendModel(sb, model, atomSpec); if (alphaOnly) { sb.append("@CA|P"); } // todo: is there ChimeraX syntax to exclude altlocs? } return sb.toString(); } /** * A helper method to append an atomSpec string for atoms in the given model * * @param sb * @param model * @param atomSpec */ protected void appendModel(StringBuilder sb, Integer model, AtomSpecModel atomSpec) { sb.append("#").append(model); for (String chain : atomSpec.getChains(model)) { boolean firstPositionForChain = true; chain = " ".equals(chain) ? chain : chain.trim(); sb.append("/").append(chain).append(":"); List rangeList = atomSpec.getRanges(model, chain); /* * sort ranges into ascending start position order */ Collections.sort(rangeList, IntRangeComparator.ASCENDING); int start = rangeList.isEmpty() ? 0 : rangeList.get(0)[0]; int end = rangeList.isEmpty() ? 0 : rangeList.get(0)[1]; Iterator iterator = rangeList.iterator(); while (iterator.hasNext()) { int[] range = iterator.next(); if (range[0] <= end + 1) { /* * range overlaps or is contiguous with the last one * - so just extend the end position, and carry on * (unless this is the last in the list) */ end = Math.max(end, range[1]); } else { /* * we have a break so append the last range */ appendRange(sb, start, end, chain, firstPositionForChain, true); start = range[0]; end = range[1]; firstPositionForChain = false; } } /* * and append the last range */ if (!rangeList.isEmpty()) { appendRange(sb, start, end, chain, firstPositionForChain, true); } firstPositionForChain = false; } } @Override public String showBackbone() { return "~display all;show @CA|P pbonds"; } @Override public String superposeStructures(AtomSpecModel spec, AtomSpecModel ref) { /* * Form ChimeraX match command to match spec to ref * * match #1/A:2-94 toAtoms #2/A:1-93 * * @see * https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html */ StringBuilder cmd = new StringBuilder(); String atomSpec = getAtomSpec(spec, true); String refSpec = getAtomSpec(ref, true); cmd.append("align ").append(atomSpec).append(" toAtoms ") .append(refSpec); /* * show superposed residues as ribbon, others as chain */ cmd.append("; ribbon "); cmd.append(getAtomSpec(spec, false)).append("|"); cmd.append(getAtomSpec(ref, false)).append("; view"); return cmd.toString(); } }