2 * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3 * Copyright (C) $$Year-Rel$$ The Jalview Authors
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3
10 * of the License, or (at your option) any later version.
12 * Jalview is distributed in the hope that it will be useful, but
13 * WITHOUT ANY WARRANTY; without even the implied warranty
14 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
15 * PURPOSE. See the GNU General Public License for more details.
17 * You should have received a copy of the GNU General Public License
18 * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
19 * The Jalview Authors are detailed in the 'AUTHORS' file.
21 package jalview.ext.rbvi.chimera;
23 import java.awt.Color;
24 import java.util.ArrayList;
25 import java.util.Arrays;
26 import java.util.List;
28 import jalview.structure.AtomSpecModel;
29 import jalview.structure.StructureCommand;
30 import jalview.structure.StructureCommandI;
33 * Routines for generating ChimeraX commands for Jalview/ChimeraX binding
35 public class ChimeraXCommands extends ChimeraCommands
37 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/info.html#resattr
38 private static final StructureCommand LIST_RESIDUE_ATTRIBUTES = new StructureCommand("info resattr");
40 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/exit.html
41 private static final StructureCommand CLOSE_CHIMERAX = new StructureCommand("exit");
43 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/info.html#notify
44 private static final StructureCommand STOP_NOTIFY_SELECTION = new StructureCommand("info notify stop selection jalview");
46 private static final StructureCommand STOP_NOTIFY_MODELS = new StructureCommand("info notify stop models jalview");
48 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/info.html#selection
49 private static final StructureCommand GET_SELECTION = new StructureCommand(
50 "info selection level residue");
52 private static final StructureCommand SHOW_BACKBONE = new StructureCommand(
53 "~display all;~ribbon;show @CA|P atoms");
55 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/view.html
56 private static final StructureCommand FOCUS_VIEW = new StructureCommand(
59 private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand(
60 "color white;color :ASP,GLU red;color :LYS,ARG blue;color :CYS yellow");
63 public List<StructureCommandI> colourByCharge()
65 return Arrays.asList(COLOUR_BY_CHARGE);
69 public String getResidueSpec(String residue)
75 public StructureCommandI colourResidues(String atomSpec, Color colour)
77 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/color.html
78 String colourCode = getColourString(colour);
80 return new StructureCommand("color " + atomSpec + " " + colourCode);
84 public StructureCommandI focusView()
95 public int getModelStartNo()
101 * Returns a viewer command to set the given residue attribute value on
102 * residues specified by the AtomSpecModel, for example
105 * setattr #0/A:3-9,14-20,39-43 res jv_strand 'strand' create true
108 * @param attributeName
109 * @param attributeValue
110 * @param atomSpecModel
114 protected StructureCommandI setAttribute(String attributeName,
115 String attributeValue, AtomSpecModel atomSpecModel)
117 StringBuilder sb = new StringBuilder(128);
118 sb.append("setattr ").append(getAtomSpec(atomSpecModel, false));
119 sb.append(" res ").append(attributeName).append(" '")
120 .append(attributeValue).append("'");
121 sb.append(" create true");
122 return new StructureCommand(sb.toString());
126 public StructureCommandI openCommandFile(String path)
128 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html
129 return new StructureCommand("open " + path);
133 public StructureCommandI saveSession(String filepath)
135 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/save.html
136 // note ChimeraX will append ".cxs" to the filepath!
137 return new StructureCommand("save " + filepath + " format session");
141 * Returns the range(s) formatted as a ChimeraX atomspec, for example
143 * #1/A:2-20,30-40/B:10-20|#2/A:12-30
148 public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly)
150 StringBuilder sb = new StringBuilder(128);
151 boolean firstModel = true;
152 for (String model : atomSpec.getModels())
159 appendModel(sb, model, atomSpec);
162 // TODO @P if RNA - add nucleotide flag to AtomSpecModel?
165 // todo: is there ChimeraX syntax to exclude altlocs?
167 return sb.toString();
171 * A helper method to append an atomSpec string for atoms in the given model
177 protected void appendModel(StringBuilder sb, String model,
178 AtomSpecModel atomSpec)
180 sb.append("#").append(model);
182 for (String chain : atomSpec.getChains(model))
184 boolean firstPositionForChain = true;
185 sb.append("/").append(chain.trim()).append(":");
186 List<int[]> rangeList = atomSpec.getRanges(model, chain);
187 boolean first = true;
188 for (int[] range : rangeList)
195 appendRange(sb, range[0], range[1], chain, firstPositionForChain,
202 public List<StructureCommandI> showBackbone()
204 return Arrays.asList(SHOW_BACKBONE);
208 public List<StructureCommandI> superposeStructures(AtomSpecModel ref,
212 * Form ChimeraX match command to match spec to ref
214 * match #1/A:2-94 toAtoms #2/A:1-93
216 * @see https://www.cgl.ucsf.edu/chimerax/docs/user/commands/align.html
218 StringBuilder cmd = new StringBuilder();
219 String atomSpec = getAtomSpec(spec, true);
220 String refSpec = getAtomSpec(ref, true);
221 cmd.append("align ").append(atomSpec).append(" toAtoms ")
225 * show superposed residues as ribbon, others as chain
227 cmd.append("; ribbon ");
228 cmd.append(getAtomSpec(spec, false)).append("|");
229 cmd.append(getAtomSpec(ref, false)).append("; view");
231 return Arrays.asList(new StructureCommand(cmd.toString()));
235 public StructureCommandI openSession(String filepath)
237 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html#composite
238 // this version of the command has no dependency on file extension
239 return new StructureCommand("open " + filepath + " format session");
243 public StructureCommandI closeViewer()
245 return CLOSE_CHIMERAX;
249 public List<StructureCommandI> startNotifications(String uri)
251 List<StructureCommandI> cmds = new ArrayList<>();
252 cmds.add(new StructureCommand("info notify start models jalview prefix ModelChanged url " + uri));
253 cmds.add(new StructureCommand("info notify start selection jalview prefix SelectionChanged url " + uri));
258 public List<StructureCommandI> stopNotifications()
260 List<StructureCommandI> cmds = new ArrayList<>();
261 cmds.add(STOP_NOTIFY_MODELS);
262 cmds.add(STOP_NOTIFY_SELECTION);
267 public StructureCommandI getSelectedResidues()
269 return GET_SELECTION;
273 public StructureCommandI listResidueAttributes()
275 return LIST_RESIDUE_ATTRIBUTES;