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.jmol;
23 import java.awt.Color;
24 import java.util.ArrayList;
25 import java.util.Arrays;
26 import java.util.List;
29 import jalview.api.AlignViewportI;
30 import jalview.api.AlignmentViewPanel;
31 import jalview.api.FeatureRenderer;
32 import jalview.api.SequenceRenderer;
33 import jalview.datamodel.AlignmentI;
34 import jalview.datamodel.HiddenColumns;
35 import jalview.datamodel.SequenceI;
36 import jalview.renderer.seqfeatures.FeatureColourFinder;
37 import jalview.structure.AtomSpecModel;
38 import jalview.structure.StructureCommand;
39 import jalview.structure.StructureCommandI;
40 import jalview.structure.StructureCommandsBase;
41 import jalview.structure.StructureMapping;
42 import jalview.structure.StructureSelectionManager;
43 import jalview.util.Comparison;
44 import jalview.util.Platform;
47 * Routines for generating Jmol commands for Jalview/Jmol binding
52 public class JmolCommands extends StructureCommandsBase
54 private static final String COMMA = ",";
56 private static final StructureCommand SHOW_BACKBONE = new StructureCommand(
57 "select *; cartoons off; backbone");
59 private static final StructureCommand FOCUS_VIEW = new StructureCommand("zoom 0");
61 private static final StructureCommand COLOUR_ALL_WHITE = new StructureCommand(
62 "select *;color white;");
64 private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand(
65 "select *;color white;select ASP,GLU;color red;"
66 + "select LYS,ARG;color blue;select CYS;color yellow");
68 private static final StructureCommandI COLOUR_BY_CHAIN = new StructureCommand(
69 "select *;color chain");
71 private static final String PIPE = "|";
73 private static final String HYPHEN = "-";
75 private static final String COLON = ":";
77 private static final String SLASH = "/";
80 public int getModelStartNo()
86 * Returns a string representation of the given colour suitable for inclusion
92 protected String getColourString(Color c)
94 return c == null ? null
95 : String.format("[%d,%d,%d]", c.getRed(), c.getGreen(),
100 public StructureCommandI colourByChain()
102 return COLOUR_BY_CHAIN;
106 public List<StructureCommandI> colourByCharge()
108 return Arrays.asList(COLOUR_BY_CHARGE);
112 public List<StructureCommandI> colourByResidues(Map<String, Color> colours)
114 List<StructureCommandI> cmds = super.colourByResidues(colours);
115 cmds.add(0, COLOUR_ALL_WHITE);
120 public StructureCommandI setBackgroundColour(Color col)
122 return new StructureCommand("background " + getColourString(col));
126 public StructureCommandI focusView()
132 public List<StructureCommandI> showChains(List<String> toShow)
134 StringBuilder atomSpec = new StringBuilder(128);
135 boolean first = true;
136 for (String chain : toShow)
138 String[] tokens = chain.split(":");
139 if (tokens.length == 2)
143 atomSpec.append(" or ");
146 atomSpec.append(":").append(tokens[1]).append(" /").append(tokens[0]);
150 String spec = atomSpec.toString();
151 String command = "select *;restrict " + spec + ";cartoon;center "
153 return Arrays.asList(new StructureCommand(command));
157 * Returns a command to superpose atoms in {@code atomSpec} to those in
158 * {@code refAtoms}, restricted to alpha carbons only (Phosphorous for rna).
162 * compare {2.1} {1.1} SUBSET {(*.CA | *.P) and conformation=1}
163 * ATOMS {1-87:A}{2-54:A|61-94:A} ROTATE TRANSLATE 1.0;
166 * where {@code conformation=1} excludes ALTLOC atom locations, and 1.0 is the
167 * time in seconds to animate the action. For this example, atoms in model 2
168 * are moved towards atoms in model 1.
170 * The two atomspecs should each be for one model only, but may have more than
171 * one chain. The number of atoms specified should be the same for both
172 * models, though if not, Jmol may make a 'best effort' at superposition.
174 * @see https://chemapps.stolaf.edu/jmol/docs/#compare
177 public List<StructureCommandI> superposeStructures(AtomSpecModel refAtoms,
178 AtomSpecModel atomSpec)
180 StringBuilder sb = new StringBuilder(64);
181 String refModel = refAtoms.getModels().iterator().next();
182 String model2 = atomSpec.getModels().iterator().next();
183 sb.append(String.format("compare {%s.1} {%s.1}", model2, refModel));
184 sb.append(" SUBSET {(*.CA | *.P) and conformation=1} ATOMS {");
187 * command examples don't include modelspec with atoms, getAtomSpec does;
188 * it works, so leave it as it is for simplicity
190 sb.append(getAtomSpec(atomSpec, true)).append("}{");
191 sb.append(getAtomSpec(refAtoms, true)).append("}");
192 sb.append(" ROTATE TRANSLATE ");
193 sb.append(getCommandSeparator());
196 * show residues used for superposition as ribbon
198 sb.append("select ").append(getAtomSpec(atomSpec, false)).append("|");
199 sb.append(getAtomSpec(refAtoms, false)).append(getCommandSeparator())
202 return Arrays.asList(new StructureCommand(sb.toString()));
206 public StructureCommandI openCommandFile(String path)
209 * https://chemapps.stolaf.edu/jmol/docs/#script
210 * not currently used in Jalview
212 return new StructureCommand("script " + path);
216 public StructureCommandI saveSession(String filepath)
219 * https://chemapps.stolaf.edu/jmol/docs/#writemodel
221 return new StructureCommand("write STATE \"" + filepath + "\"");
225 protected StructureCommandI colourResidues(String atomSpec, Color colour)
227 StringBuilder sb = new StringBuilder(atomSpec.length()+20);
228 sb.append("select ").append(atomSpec).append(getCommandSeparator())
229 .append("color").append(getColourString(colour));
230 return new StructureCommand(sb.toString());
234 protected String getResidueSpec(String residue)
240 * Generates a Jmol atomspec string like
243 * (61-64,70)&:A/1.1,(12-25,41-44)&:B/1.1,12:A/2.1
244 * for model 1, chain A, residues 61-64 and 70, chain B residues 12-25 and 41-44, model 2 chain A residue 12
247 * Note the brackets to group multiple residue ranges for the same chain
248 * (without bracketing, ranges would apply to all chains)
250 * Parameter {@code alphaOnly} is not used here - this restriction is made by
251 * a separate clause in the {@code compare} (superposition) command.
254 public String getAtomSpec(AtomSpecModel model, boolean alphaOnly)
256 StringBuilder sb = new StringBuilder(128);
258 boolean firstChain = true;
259 for (String modelNo : model.getModels())
261 for (String chain : model.getChains(modelNo))
268 List<int[]> rangeList = model.getRanges(modelNo, chain);
269 if (rangeList.size() > 1)
273 boolean firstRange = true;
274 for (int[] range : rangeList)
283 if (range[0] != range[1])
285 sb.append(HYPHEN).append(range[1]);
288 if (rangeList.size() > 1)
292 sb.append(COLON).append(chain.trim()).append(SLASH);
293 sb.append(String.valueOf(modelNo)).append(".1");
297 return sb.toString();
301 public List<StructureCommandI> showBackbone()
303 return Arrays.asList(SHOW_BACKBONE);
307 public StructureCommandI loadFile(String file)
309 // https://chemapps.stolaf.edu/jmol/docs/#loadfiles
310 return new StructureCommand("load FILES \"" +
311 Platform.escapeBackslashes(file) + "\"");
315 * Obsolete method, only referenced from
316 * jalview.javascript.MouseOverStructureListener
326 public String[] colourBySequence(StructureSelectionManager ssm,
327 String[] files, SequenceI[][] sequence, SequenceRenderer sr,
328 AlignmentViewPanel viewPanel)
330 // TODO delete method
332 FeatureRenderer fr = viewPanel.getFeatureRenderer();
333 FeatureColourFinder finder = new FeatureColourFinder(fr);
334 AlignViewportI viewport = viewPanel.getAlignViewport();
335 HiddenColumns cs = viewport.getAlignment().getHiddenColumns();
336 AlignmentI al = viewport.getAlignment();
337 List<String> cset = new ArrayList<>();
339 for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
341 StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]);
342 StringBuilder command = new StringBuilder(128);
343 List<String> str = new ArrayList<>();
345 if (mapping == null || mapping.length < 1)
350 for (int s = 0; s < sequence[pdbfnum].length; s++)
352 for (int sp, m = 0; m < mapping.length; m++)
354 if (mapping[m].getSequence() == sequence[pdbfnum][s]
355 && (sp = al.findIndex(sequence[pdbfnum][s])) > -1)
357 int lastPos = StructureMapping.UNASSIGNED_VALUE;
358 SequenceI asp = al.getSequenceAt(sp);
359 for (int r = 0; r < asp.getLength(); r++)
361 // no mapping to gaps in sequence
362 if (Comparison.isGap(asp.getCharAt(r)))
366 int pos = mapping[m].getPDBResNum(asp.findPosition(r));
372 if (pos == StructureMapping.UNASSIGNED_VALUE)
374 // terminate current colour op
375 if (command.length() > 0
376 && command.charAt(command.length() - 1) != ';')
381 lastPos = StructureMapping.UNASSIGNED_VALUE;
387 Color col = sr.getResidueColour(sequence[pdbfnum][s], r,
391 * shade hidden regions darker
393 if (!cs.isVisible(r))
398 String newSelcom = (mapping[m].getChain() != " "
399 ? ":" + mapping[m].getChain()
400 : "") + "/" + (pdbfnum + 1) + ".1" + ";color"
401 + getColourString(col);
402 if (command.length() > newSelcom.length() && command
403 .substring(command.length() - newSelcom.length())
406 command = JmolCommands.condenseCommand(command, pos);
409 // TODO: deal with case when buffer is too large for Jmol to parse
410 // - execute command and flush
412 if (command.length() > 0
413 && command.charAt(command.length() - 1) != ';')
418 if (command.length() > 51200)
421 str.add(command.toString());
422 command.setLength(0);
424 command.append("select " + pos);
425 command.append(newSelcom);
433 str.add(command.toString());
434 command.setLength(0);
439 return cset.toArray(new String[cset.size()]);
450 private static StringBuilder condenseCommand(
451 StringBuilder command,
455 // work back to last 'select'
456 int p = command.length(), q = p;
465 } while ((q = command.indexOf("select", p)) == -1 && p > 0);
467 StringBuilder sb = new StringBuilder(command.substring(0, q + 7));
469 command = command.delete(0, q + 7);
473 if (command.indexOf("-") > -1)
475 start = command.substring(0, command.indexOf("-"));
479 start = command.substring(0, command.indexOf(":"));
482 sb.append(start + "-" + pos + command.substring(command.indexOf(":")));
488 public StructureCommandI openSession(String filepath)
490 return loadFile(filepath);