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;
32 * Routines for generating ChimeraX commands for Jalview/ChimeraX binding
34 public class ChimeraXCommands extends ChimeraCommands
36 private static final StructureCommand SHOW_BACKBONE = new StructureCommand(
37 "~display all;~ribbon;show @CA|P atoms");
39 private static final StructureCommand FOCUS_VIEW = new StructureCommand(
42 private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand(
43 "color white;color :ASP,GLU red;color :LYS,ARG blue;color :CYS yellow");
46 public List<StructureCommandI> colourByCharge()
48 return Arrays.asList(COLOUR_BY_CHARGE);
52 public String getResidueSpec(String residue)
58 public StructureCommandI colourResidues(String atomSpec, Color colour)
60 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/color.html
61 String colourCode = getColourString(colour);
63 return new StructureCommand("color " + atomSpec + " " + colourCode);
67 public StructureCommandI focusView()
69 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/view.html
74 * Returns a viewer command to set the given residue attribute value on
75 * residues specified by the AtomSpecModel, for example
78 * setattr #0/A:3-9,14-20,39-43 res jv_strand 'strand' create true
81 * @param attributeName
82 * @param attributeValue
83 * @param atomSpecModel
87 protected StructureCommandI setAttribute(String attributeName,
88 String attributeValue, AtomSpecModel atomSpecModel)
90 StringBuilder sb = new StringBuilder(128);
91 sb.append("setattr ").append(getAtomSpec(atomSpecModel, false));
92 sb.append(" res ").append(attributeName).append(" '")
93 .append(attributeValue).append("'");
94 sb.append(" create true");
95 return new StructureCommand(sb.toString());
99 public StructureCommandI openCommandFile(String path)
101 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html
102 return new StructureCommand("open " + path);
106 public StructureCommandI saveSession(String filepath)
108 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/save.html
109 // note ChimeraX will append ".cxs" to the filepath!
110 return new StructureCommand("save " + filepath + " format session");
114 * Returns the range(s) formatted as a ChimeraX atomspec, for example
116 * #1/A:2-20,30-40/B:10-20|#2/A:12-30
121 public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly)
123 StringBuilder sb = new StringBuilder(128);
124 boolean firstModel = true;
125 for (String model : atomSpec.getModels())
132 appendModel(sb, model, atomSpec);
135 // TODO @P if RNA - add nucleotide flag to AtomSpecModel?
138 // todo: is there ChimeraX syntax to exclude altlocs?
140 return sb.toString();
144 * A helper method to append an atomSpec string for atoms in the given model
150 protected void appendModel(StringBuilder sb, String model,
151 AtomSpecModel atomSpec)
153 sb.append("#").append(model);
155 for (String chain : atomSpec.getChains(model))
157 boolean firstPositionForChain = true;
158 sb.append("/").append(chain.trim()).append(":");
159 List<int[]> rangeList = atomSpec.getRanges(model, chain);
160 boolean first = true;
161 for (int[] range : rangeList)
168 appendRange(sb, range[0], range[1], chain, firstPositionForChain,
175 public List<StructureCommandI> showBackbone()
177 return Arrays.asList(SHOW_BACKBONE);
181 public List<StructureCommandI> superposeStructures(AtomSpecModel ref,
185 * Form ChimeraX match command to match spec to ref
187 * match #1/A:2-94 toAtoms #2/A:1-93
189 * @see https://www.cgl.ucsf.edu/chimerax/docs/user/commands/align.html
191 StringBuilder cmd = new StringBuilder();
192 String atomSpec = getAtomSpec(spec, true);
193 String refSpec = getAtomSpec(ref, true);
194 cmd.append("align ").append(atomSpec).append(" toAtoms ")
198 * show superposed residues as ribbon, others as chain
200 cmd.append("; ribbon ");
201 cmd.append(getAtomSpec(spec, false)).append("|");
202 cmd.append(getAtomSpec(ref, false)).append("; view");
204 return Arrays.asList(new StructureCommand(cmd.toString()));
208 public StructureCommandI openSession(String filepath)
210 // https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html#composite
211 // this version of the command has no dependency on file extension
212 return new StructureCommand("open " + filepath + " format session");
216 public StructureCommandI hideChain(String modelId, String chainId)
218 String cmd = "~ribbon #" + modelId + "/" + chainId;
219 return new StructureCommand(cmd);