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.Arrays;
25 import java.util.List;
27 import jalview.structure.AtomSpecModel;
28 import jalview.structure.StructureCommand;
29 import jalview.structure.StructureCommandI;
30 import jalview.util.ColorUtils;
33 * Routines for generating ChimeraX commands for Jalview/ChimeraX binding
35 public class ChimeraXCommands extends ChimeraCommands
37 private static final StructureCommand SHOW_BACKBONE = new StructureCommand(
38 "~display all;~ribbon;show @CA|P atoms");
40 private static final StructureCommand FOCUS_VIEW = new StructureCommand(
43 private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand(
44 "color white;color :ASP,GLU red;color :LYS,ARG blue;color :CYS yellow");
47 public List<StructureCommandI> colourByCharge()
49 return Arrays.asList(COLOUR_BY_CHARGE);
53 public String getResidueSpec(String residue)
59 public StructureCommandI colourResidues(String atomSpec, Color colour)
61 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/color.html
62 String colourCode = getColourString(colour);
64 return new StructureCommand("color " + atomSpec + " " + colourCode);
68 public StructureCommandI focusView()
70 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/view.html
75 * Returns a viewer command to set the given residue attribute value on
76 * residues specified by the AtomSpecModel, for example
79 * setattr #0/A:3-9,14-20,39-43 res jv_strand 'strand' create true
82 * @param attributeName
83 * @param attributeValue
84 * @param atomSpecModel
88 protected StructureCommandI setAttribute(String attributeName,
89 String attributeValue, AtomSpecModel atomSpecModel)
91 StringBuilder sb = new StringBuilder(128);
92 sb.append("setattr ").append(getAtomSpec(atomSpecModel, false));
93 sb.append(" res ").append(attributeName).append(" '")
94 .append(attributeValue).append("'");
95 sb.append(" create true");
96 return new StructureCommand(sb.toString());
100 public StructureCommandI openCommandFile(String path)
102 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html
103 return new StructureCommand("open " + path);
107 public StructureCommandI saveSession(String filepath)
109 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/save.html
110 // note ChimeraX will append ".cxs" to the filepath!
111 return new StructureCommand("save " + filepath + " format session");
115 * Returns the range(s) formatted as a ChimeraX atomspec, for example
117 * #1/A:2-20,30-40/B:10-20|#2/A:12-30
122 public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly)
124 StringBuilder sb = new StringBuilder(128);
125 boolean firstModel = true;
126 for (String model : atomSpec.getModels())
133 appendModel(sb, model, atomSpec);
136 // TODO @P if RNA - add nucleotide flag to AtomSpecModel?
139 // todo: is there ChimeraX syntax to exclude altlocs?
141 return sb.toString();
145 * A helper method to append an atomSpec string for atoms in the given model
151 protected void appendModel(StringBuilder sb, String model,
152 AtomSpecModel atomSpec)
154 sb.append("#").append(model);
156 for (String chain : atomSpec.getChains(model))
158 boolean firstPositionForChain = true;
159 sb.append("/").append(chain.trim()).append(":");
160 List<int[]> rangeList = atomSpec.getRanges(model, chain);
161 boolean first = true;
162 for (int[] range : rangeList)
169 appendRange(sb, range[0], range[1], chain, firstPositionForChain,
176 public List<StructureCommandI> showBackbone()
178 return Arrays.asList(SHOW_BACKBONE);
182 public List<StructureCommandI> superposeStructures(AtomSpecModel ref,
186 * Form ChimeraX match command to match spec to ref
188 * match #1/A:2-94 toAtoms #2/A:1-93
190 * @see https://www.cgl.ucsf.edu/chimerax/docs/user/commands/align.html
192 StringBuilder cmd = new StringBuilder();
193 String atomSpec = getAtomSpec(spec, true);
194 String refSpec = getAtomSpec(ref, true);
195 cmd.append("align ").append(atomSpec).append(" toAtoms ")
199 * show superposed residues as ribbon, others as chain
201 cmd.append("; ribbon ");
202 cmd.append(getAtomSpec(spec, false)).append("|");
203 cmd.append(getAtomSpec(ref, false)).append("; view");
205 return Arrays.asList(new StructureCommand(cmd.toString()));
209 public StructureCommandI openSession(String filepath)
211 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html#composite
212 // this version of the command has no dependency on file extension
213 return new StructureCommand("open " + filepath + " format session");