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;
29 import jalview.structure.AtomSpecModel;
30 import jalview.structure.StructureCommand;
31 import jalview.structure.StructureCommandI;
32 import jalview.structure.StructureCommandsBase;
33 import jalview.util.ColorUtils;
36 * Routines for generating Chimera commands for Jalview/Chimera binding
41 public class ChimeraCommands extends StructureCommandsBase
43 private static final StructureCommand CLOSE_CHIMERA = new StructureCommand("stop really");
45 private static final StructureCommand STOP_NOTIFY_SELECTION = new StructureCommand("listen stop selection");
47 private static final StructureCommand STOP_NOTIFY_MODELS = new StructureCommand("listen stop models");
49 private static final StructureCommand GET_SELECTION = new StructureCommand("list selection level residue");
51 private static final StructureCommand SHOW_BACKBONE = new StructureCommand(
52 "~display all;~ribbon;chain @CA|P");
54 private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand(
55 "color white;color red ::ASP,GLU;color blue ::LYS,ARG;color yellow ::CYS");
57 private static final StructureCommandI COLOUR_BY_CHAIN = new StructureCommand(
60 // Chimera clause to exclude alternate locations in atom selection
61 private static final String NO_ALTLOCS = "&~@.B-Z&~@.2-9";
64 public StructureCommandI colourResidues(String atomSpec, Color colour)
66 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/color.html
67 String colourCode = getColourString(colour);
68 return new StructureCommand("color " + colourCode + " " + atomSpec);
72 * Returns a colour formatted suitable for use in viewer command syntax
77 protected String getColourString(Color colour)
79 return ColorUtils.toTkCode(colour);
83 * Traverse the map of features/values/models/chains/positions to construct a
84 * list of 'setattr' commands (one per distinct feature type and value).
86 * The format of each command is
89 * <blockquote> setattr r <featureName> " " #modelnumber:range.chain
90 * e.g. setattr r jv_chain <value> #0:2.B,4.B,9-12.B|#1:1.A,2-6.A,...
98 public List<StructureCommandI> setAttributes(
99 Map<String, Map<Object, AtomSpecModel>> featureMap)
101 List<StructureCommandI> commands = new ArrayList<>();
102 for (String featureType : featureMap.keySet())
104 String attributeName = makeAttributeName(featureType);
107 * clear down existing attributes for this feature
109 // 'problem' - sets attribute to None on all residues - overkill?
110 // commands.add("~setattr r " + attributeName + " :*");
112 Map<Object, AtomSpecModel> values = featureMap.get(featureType);
113 for (Object value : values.keySet())
116 * for each distinct value recorded for this feature type,
117 * add a command to set the attribute on the mapped residues
118 * Put values in single quotes, encoding any embedded single quotes
120 AtomSpecModel atomSpecModel = values.get(value);
121 String featureValue = value.toString();
122 featureValue = featureValue.replaceAll("\\'", "'");
123 StructureCommandI cmd = setAttribute(attributeName, featureValue,
133 * Returns a viewer command to set the given residue attribute value on
134 * residues specified by the AtomSpecModel, for example
137 * setatr res jv_chain 'primary' #1:12-34,48-55.B
140 * @param attributeName
141 * @param attributeValue
142 * @param atomSpecModel
145 protected StructureCommandI setAttribute(String attributeName,
146 String attributeValue,
147 AtomSpecModel atomSpecModel)
149 StringBuilder sb = new StringBuilder(128);
150 sb.append("setattr res ").append(attributeName).append(" '")
151 .append(attributeValue).append("' ");
152 sb.append(getAtomSpec(atomSpecModel, false));
153 return new StructureCommand(sb.toString());
157 * Makes a prefixed and valid Chimera attribute name. A jv_ prefix is applied
158 * for a 'Jalview' namespace, and any non-alphanumeric character is converted
163 * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/setattr.html
166 protected String makeAttributeName(String featureType)
168 String attName = super.makeAttributeName(featureType);
171 * Chimera treats an attribute name ending in 'color' as colour-valued;
172 * Jalview doesn't, so prevent this by appending an underscore
174 if (attName.toUpperCase().endsWith("COLOR"))
183 public StructureCommandI colourByChain()
185 return COLOUR_BY_CHAIN;
189 public List<StructureCommandI> colourByCharge()
191 return Arrays.asList(COLOUR_BY_CHARGE);
195 public String getResidueSpec(String residue)
197 return "::" + residue;
201 public StructureCommandI setBackgroundColour(Color col)
203 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/set.html#bgcolor
204 return new StructureCommand("set bgColor " + ColorUtils.toTkCode(col));
208 public StructureCommandI focusView()
210 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/focus.html
211 return new StructureCommand("focus");
215 public List<StructureCommandI> showChains(List<String> toShow)
218 * Construct a chimera command like
220 * ~display #*;~ribbon #*;ribbon :.A,:.B
222 StringBuilder cmd = new StringBuilder(64);
223 boolean first = true;
224 for (String chain : toShow)
226 String[] tokens = chain.split(":");
227 if (tokens.length == 2)
229 String showChainCmd = tokens[0] + ":." + tokens[1];
234 cmd.append(showChainCmd);
240 * could append ";focus" to this command to resize the display to fill the
241 * window, but it looks more helpful not to (easier to relate chains to the
244 final String command = "~display #*; ~ribbon #*; ribbon :"
246 return Arrays.asList(new StructureCommand(command));
250 public List<StructureCommandI> superposeStructures(AtomSpecModel ref,
254 * Form Chimera match command to match spec to ref
255 * (the first set of atoms are moved on to the second)
257 * match #1:1-30.B,81-100.B@CA #0:21-40.A,61-90.A@CA
259 * @see https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html
261 StringBuilder cmd = new StringBuilder();
262 String atomSpecAlphaOnly = getAtomSpec(spec, true);
263 String refSpecAlphaOnly = getAtomSpec(ref, true);
264 cmd.append("match ").append(atomSpecAlphaOnly).append(" ").append(refSpecAlphaOnly);
267 * show superposed residues as ribbon
269 String atomSpec = getAtomSpec(spec, false);
270 String refSpec = getAtomSpec(ref, false);
271 cmd.append("; ribbon ");
272 cmd.append(atomSpec).append("|").append(refSpec).append("; focus");
274 return Arrays.asList(new StructureCommand(cmd.toString()));
278 public StructureCommandI openCommandFile(String path)
280 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html
281 return new StructureCommand("open cmd:" + path);
285 public StructureCommandI saveSession(String filepath)
287 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/save.html
288 return new StructureCommand("save " + filepath);
292 * Returns the range(s) modelled by {@code atomSpec} formatted as a Chimera
293 * atomspec string, e.g.
296 * #0:15.A,28.A,54.A,70-72.A|#1:2.A,6.A,11.A,13-14.A
301 * <li>#0 is a model number</li>
302 * <li>15 or 70-72 is a residue number, or range of residue numbers</li>
303 * <li>.A is a chain identifier</li>
304 * <li>residue ranges are separated by comma</li>
305 * <li>atomspecs for distinct models are separated by | (or)</li>
313 * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/frameatom_spec.html
316 public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly)
318 StringBuilder sb = new StringBuilder(128);
319 boolean firstModel = true;
320 for (String model : atomSpec.getModels())
327 appendModel(sb, model, atomSpec, alphaOnly);
329 return sb.toString();
333 * A helper method to append an atomSpec string for atoms in the given model
340 protected void appendModel(StringBuilder sb, String model,
341 AtomSpecModel atomSpec, boolean alphaOnly)
343 sb.append("#").append(model).append(":");
345 boolean firstPositionForModel = true;
347 for (String chain : atomSpec.getChains(model))
349 chain = " ".equals(chain) ? chain : chain.trim();
351 List<int[]> rangeList = atomSpec.getRanges(model, chain);
352 for (int[] range : rangeList)
354 appendRange(sb, range[0], range[1], chain, firstPositionForModel,
356 firstPositionForModel = false;
362 * restrict to alpha carbon, no alternative locations
363 * (needed to ensuring matching atom counts for superposition)
365 // TODO @P instead if RNA - add nucleotide flag to AtomSpecModel?
366 sb.append("@CA").append(NO_ALTLOCS);
371 public List<StructureCommandI> showBackbone()
373 return Arrays.asList(SHOW_BACKBONE);
377 public StructureCommandI loadFile(String file)
379 return new StructureCommand("open " + file);
383 * Overrides the default method to concatenate colour commands into one
386 public List<StructureCommandI> colourBySequence(
387 Map<Object, AtomSpecModel> colourMap)
389 List<StructureCommandI> commands = new ArrayList<>();
390 StringBuilder sb = new StringBuilder(colourMap.size() * 20);
391 boolean first = true;
392 for (Object key : colourMap.keySet())
394 Color colour = (Color) key;
395 final AtomSpecModel colourData = colourMap.get(colour);
396 StructureCommandI command = getColourCommand(colourData, colour);
399 sb.append(getCommandSeparator());
402 sb.append(command.getCommand());
405 commands.add(new StructureCommand(sb.toString()));
410 public StructureCommandI openSession(String filepath)
412 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html
413 // this version of the command has no dependency on file extension
414 return new StructureCommand("open chimera:" + filepath);
418 public StructureCommandI closeViewer()
420 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/stop.html
421 return CLOSE_CHIMERA;
425 public List<StructureCommandI> startNotifications(String uri)
427 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html
428 List<StructureCommandI> cmds = new ArrayList<>();
429 cmds.add(new StructureCommand("listen start models url " + uri));
430 cmds.add(new StructureCommand("listen start select prefix SelectionChanged url " + uri));
435 public List<StructureCommandI> stopNotifications()
437 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html
438 List<StructureCommandI> cmds = new ArrayList<>();
439 cmds.add(STOP_NOTIFY_MODELS);
440 cmds.add(STOP_NOTIFY_SELECTION);
445 public StructureCommandI getSelectedResidues()
447 return GET_SELECTION;