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
39 * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/framecommand.html
42 public class ChimeraCommands extends StructureCommandsBase
44 private static final StructureCommand SHOW_BACKBONE = new StructureCommand(
45 "~display all;~ribbon;chain @CA|P");
47 private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand(
48 "color white;color red ::ASP,GLU;color blue ::LYS,ARG;color yellow ::CYS");
50 private static final StructureCommandI COLOUR_BY_CHAIN = new StructureCommand(
53 // Chimera clause to exclude alternate locations in atom selection
54 private static final String NO_ALTLOCS = "&~@.B-Z&~@.2-9";
57 public StructureCommandI colourResidues(String atomSpec, Color colour)
59 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/color.html
60 String colourCode = getColourString(colour);
61 return new StructureCommand("color " + colourCode + " " + atomSpec);
65 * Returns a colour formatted suitable for use in viewer command syntax
70 protected String getColourString(Color colour)
72 return ColorUtils.toTkCode(colour);
76 * Traverse the map of features/values/models/chains/positions to construct a
77 * list of 'setattr' commands (one per distinct feature type and value).
79 * The format of each command is
82 * <blockquote> setattr r <featureName> " " #modelnumber:range.chain
83 * e.g. setattr r jv_chain <value> #0:2.B,4.B,9-12.B|#1:1.A,2-6.A,...
92 public List<StructureCommandI> setAttributes(
93 Map<String, Map<Object, AtomSpecModel>> featureMap)
95 List<StructureCommandI> commands = new ArrayList<>();
96 for (String featureType : featureMap.keySet())
98 String attributeName = makeAttributeName(featureType);
101 * clear down existing attributes for this feature
103 // 'problem' - sets attribute to None on all residues - overkill?
104 // commands.add("~setattr r " + attributeName + " :*");
106 Map<Object, AtomSpecModel> values = featureMap.get(featureType);
107 for (Object value : values.keySet())
110 * for each distinct value recorded for this feature type,
111 * add a command to set the attribute on the mapped residues
112 * Put values in single quotes, encoding any embedded single quotes
114 AtomSpecModel atomSpecModel = values.get(value);
115 String featureValue = value.toString();
116 featureValue = featureValue.replaceAll("\\'", "'");
117 StructureCommandI cmd = setAttribute(attributeName, featureValue,
127 * Returns a viewer command to set the given residue attribute value on
128 * residues specified by the AtomSpecModel, for example
131 * setatr res jv_chain 'primary' #1:12-34,48-55.B
134 * @param attributeName
135 * @param attributeValue
136 * @param atomSpecModel
139 protected StructureCommandI setAttribute(String attributeName,
140 String attributeValue,
141 AtomSpecModel atomSpecModel)
143 StringBuilder sb = new StringBuilder(128);
144 sb.append("setattr res ").append(attributeName).append(" '")
145 .append(attributeValue).append("' ");
146 sb.append(getAtomSpec(atomSpecModel, false));
147 return new StructureCommand(sb.toString());
151 * Makes a prefixed and valid Chimera attribute name. A jv_ prefix is applied
152 * for a 'Jalview' namespace, and any non-alphanumeric character is converted
157 * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/setattr.html
160 protected String makeAttributeName(String featureType)
162 String attName = super.makeAttributeName(featureType);
165 * Chimera treats an attribute name ending in 'color' as colour-valued;
166 * Jalview doesn't, so prevent this by appending an underscore
168 if (attName.toUpperCase().endsWith("COLOR"))
177 public StructureCommandI colourByChain()
179 return COLOUR_BY_CHAIN;
183 public List<StructureCommandI> colourByCharge()
185 return Arrays.asList(COLOUR_BY_CHARGE);
189 public String getResidueSpec(String residue)
191 return "::" + residue;
195 public StructureCommandI setBackgroundColour(Color col)
197 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/set.html#bgcolor
198 return new StructureCommand("set bgColor " + ColorUtils.toTkCode(col));
202 public StructureCommandI focusView()
204 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/focus.html
205 return new StructureCommand("focus");
209 public List<StructureCommandI> superposeStructures(AtomSpecModel ref,
213 * Form Chimera match command to match spec to ref
214 * (the first set of atoms are moved on to the second)
216 * match #1:1-30.B,81-100.B@CA #0:21-40.A,61-90.A@CA
218 * @see https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html
220 StringBuilder cmd = new StringBuilder();
221 String atomSpecAlphaOnly = getAtomSpec(spec, true);
222 String refSpecAlphaOnly = getAtomSpec(ref, true);
223 cmd.append("match ").append(atomSpecAlphaOnly).append(" ").append(refSpecAlphaOnly);
226 * show superposed residues as ribbon
228 String atomSpec = getAtomSpec(spec, false);
229 String refSpec = getAtomSpec(ref, false);
230 cmd.append("; ribbon ");
231 cmd.append(atomSpec).append("|").append(refSpec).append("; focus");
233 return Arrays.asList(new StructureCommand(cmd.toString()));
237 public StructureCommandI openCommandFile(String path)
239 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html
240 return new StructureCommand("open cmd:" + path);
244 public StructureCommandI saveSession(String filepath)
246 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/save.html
247 return new StructureCommand("save " + filepath);
251 * Returns the range(s) modelled by {@code atomSpec} formatted as a Chimera
252 * atomspec string, e.g.
255 * #0:15.A,28.A,54.A,70-72.A|#1:2.A,6.A,11.A,13-14.A
260 * <li>#0 is a model number</li>
261 * <li>15 or 70-72 is a residue number, or range of residue numbers</li>
262 * <li>.A is a chain identifier</li>
263 * <li>residue ranges are separated by comma</li>
264 * <li>atomspecs for distinct models are separated by | (or)</li>
272 * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/frameatom_spec.html
275 public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly)
277 StringBuilder sb = new StringBuilder(128);
278 boolean firstModel = true;
279 for (String model : atomSpec.getModels())
286 appendModel(sb, model, atomSpec, alphaOnly);
288 return sb.toString();
292 * A helper method to append an atomSpec string for atoms in the given model
299 protected void appendModel(StringBuilder sb, String model,
300 AtomSpecModel atomSpec, boolean alphaOnly)
302 sb.append("#").append(model).append(":");
304 boolean firstPositionForModel = true;
306 for (String chain : atomSpec.getChains(model))
308 chain = " ".equals(chain) ? chain : chain.trim();
310 List<int[]> rangeList = atomSpec.getRanges(model, chain);
311 for (int[] range : rangeList)
313 appendRange(sb, range[0], range[1], chain, firstPositionForModel,
315 firstPositionForModel = false;
321 * restrict to alpha carbon, no alternative locations
322 * (needed to ensuring matching atom counts for superposition)
324 // TODO @P instead if RNA - add nucleotide flag to AtomSpecModel?
325 sb.append("@CA").append(NO_ALTLOCS);
330 public List<StructureCommandI> showBackbone()
332 return Arrays.asList(SHOW_BACKBONE);
336 public StructureCommandI loadFile(String file)
338 return new StructureCommand("open " + file);
342 * Overrides the default method to concatenate colour commands into one
345 public List<StructureCommandI> colourBySequence(
346 Map<Object, AtomSpecModel> colourMap)
348 List<StructureCommandI> commands = new ArrayList<>();
349 StringBuilder sb = new StringBuilder(colourMap.size() * 20);
350 boolean first = true;
351 for (Object key : colourMap.keySet())
353 Color colour = (Color) key;
354 final AtomSpecModel colourData = colourMap.get(colour);
355 StructureCommandI command = getColourCommand(colourData, colour);
358 sb.append(getCommandSeparator());
361 sb.append(command.getCommand());
364 commands.add(new StructureCommand(sb.toString()));
369 public StructureCommandI openSession(String filepath)
371 // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html
372 // this version of the command has no dependency on file extension
373 return new StructureCommand("open chimera:" + filepath);
377 public StructureCommandI showStructures(AtomSpecModel restrictTo)
379 if (restrictTo == null)
381 return new StructureCommand("ribbon");
384 String atomSpec = getAtomSpec(restrictTo, false);
385 String cmd = "ribbon " + atomSpec;
386 return new StructureCommand(cmd);
390 public StructureCommandI hideChain(String modelId, String chainId)
392 String cmd = "~ribbon #" + modelId + ":." + chainId;
393 return new StructureCommand(cmd);
397 public StructureCommandI hideAll()
399 return new StructureCommand("~display; ~ribbon");