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Coverage Report

  1. Project Clover database Mon Nov 11 2024 16:01:40 GMT
  2. Package jalview.ext.rbvi.chimera

File ChimeraCommands.java

 

Coverage histogram

../../../../img/srcFileCovDistChart9.png
12% of files have more coverage

Code metrics

14
86
26
1
464
255
33
0.38
3.31
26
1.27

Classes

Class Line # Actions
ChimeraCommands 42 86 33
0.833333383.3%
 

Contributing tests

This file is covered by 30 tests. .

Source view

1    /*
2    * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3    * Copyright (C) $$Year-Rel$$ The Jalview Authors
4    *
5    * This file is part of Jalview.
6    *
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.
11    *
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.
16    *
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.
20    */
21    package jalview.ext.rbvi.chimera;
22   
23    import java.awt.Color;
24    import java.util.ArrayList;
25    import java.util.Arrays;
26    import java.util.List;
27    import java.util.Locale;
28    import java.util.Map;
29   
30    import jalview.structure.AtomSpecModel;
31    import jalview.structure.StructureCommand;
32    import jalview.structure.StructureCommandI;
33    import jalview.structure.StructureCommandsBase;
34    import jalview.util.ColorUtils;
35   
36    /**
37    * Routines for generating Chimera commands for Jalview/Chimera binding
38    *
39    * @author JimP
40    *
41    */
 
42    public class ChimeraCommands extends StructureCommandsBase
43    {
44    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/focus.html
45    private static final StructureCommand FOCUS_VIEW = new StructureCommand(
46    "focus");
47   
48    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html#listresattr
49    private static final StructureCommand LIST_RESIDUE_ATTRIBUTES = new StructureCommand(
50    "list resattr");
51   
52    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/stop.html
53    private static final StructureCommand CLOSE_CHIMERA = new StructureCommand(
54    "stop really");
55   
56    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html
57    private static final StructureCommand STOP_NOTIFY_SELECTION = new StructureCommand(
58    "listen stop selection");
59   
60    private static final StructureCommand STOP_NOTIFY_MODELS = new StructureCommand(
61    "listen stop models");
62   
63    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html#listselection
64    private static final StructureCommand GET_SELECTION = new StructureCommand(
65    "list selection level residue");
66   
67    private static final StructureCommand SHOW_BACKBONE = new StructureCommand(
68    "~display all;~ribbon;chain @CA|P");
69   
70    private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand(
71    "color white;color red ::ASP,GLU;color blue ::LYS,ARG;color yellow ::CYS");
72   
73    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/rainbow.html
74    private static final StructureCommandI COLOUR_BY_CHAIN = new StructureCommand(
75    "rainbow chain");
76   
77    // Chimera clause to exclude alternate locations in atom selection
78    private static final String NO_ALTLOCS = "&~@.B-Z&~@.2-9";
79   
 
80  4 toggle @Override
81    public StructureCommandI colourResidues(String atomSpec, Color colour)
82    {
83    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/color.html
84  4 String colourCode = getColourString(colour);
85  4 return new StructureCommand("color " + colourCode + " " + atomSpec);
86    }
87   
88    /**
89    * Returns a colour formatted suitable for use in viewer command syntax
90    *
91    * @param colour
92    * @return
93    */
 
94  8 toggle protected String getColourString(Color colour)
95    {
96  8 return ColorUtils.toTkCode(colour);
97    }
98   
99    /**
100    * Traverse the map of features/values/models/chains/positions to construct a
101    * list of 'setattr' commands (one per distinct feature type and value).
102    * <p>
103    * The format of each command is
104    *
105    * <pre>
106    * <blockquote> setattr r <featureName> " " #modelnumber:range.chain
107    * e.g. setattr r jv_chain &lt;value&gt; #0:2.B,4.B,9-12.B|#1:1.A,2-6.A,...
108    * </blockquote>
109    * </pre>
110    *
111    * @param featureMap
112    * @return
113    */
 
114  10 toggle @Override
115    public List<StructureCommandI> setAttributes(
116    Map<String, Map<Object, AtomSpecModel>> featureMap)
117    {
118  10 List<StructureCommandI> commands = new ArrayList<>();
119  10 for (String featureType : featureMap.keySet())
120    {
121  10 String attributeName = makeAttributeName(featureType);
122   
123    /*
124    * clear down existing attributes for this feature
125    */
126    // 'problem' - sets attribute to None on all residues - overkill?
127    // commands.add("~setattr r " + attributeName + " :*");
128   
129  10 Map<Object, AtomSpecModel> values = featureMap.get(featureType);
130  10 for (Object value : values.keySet())
131    {
132    /*
133    * for each distinct value recorded for this feature type,
134    * add a command to set the attribute on the mapped residues
135    * Put values in single quotes, encoding any embedded single quotes
136    */
137  12 AtomSpecModel atomSpecModel = values.get(value);
138  12 String featureValue = value.toString();
139  12 featureValue = featureValue.replaceAll("\\'", "&#39;");
140  12 StructureCommandI cmd = setAttribute(attributeName, featureValue,
141    atomSpecModel);
142  12 commands.add(cmd);
143    }
144    }
145   
146  10 return commands;
147    }
148   
149    /**
150    * Returns a viewer command to set the given residue attribute value on
151    * residues specified by the AtomSpecModel, for example
152    *
153    * <pre>
154    * setatr res jv_chain 'primary' #1:12-34,48-55.B
155    * </pre>
156    *
157    * @param attributeName
158    * @param attributeValue
159    * @param atomSpecModel
160    * @return
161    */
 
162  7 toggle protected StructureCommandI setAttribute(String attributeName,
163    String attributeValue, AtomSpecModel atomSpecModel)
164    {
165  7 StringBuilder sb = new StringBuilder(128);
166  7 sb.append("setattr res ").append(attributeName).append(" '")
167    .append(attributeValue).append("' ");
168  7 sb.append(getAtomSpec(atomSpecModel, AtomSpecType.RESIDUE_ONLY));
169  7 return new StructureCommand(sb.toString());
170    }
171   
172    /**
173    * Makes a prefixed and valid Chimera attribute name. A jv_ prefix is applied
174    * for a 'Jalview' namespace, and any non-alphanumeric character is converted
175    * to an underscore.
176    *
177    * @param featureType
178    * @return
179    * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/setattr.html
180    */
 
181  16 toggle @Override
182    protected String makeAttributeName(String featureType)
183    {
184  16 String attName = super.makeAttributeName(featureType);
185   
186    /*
187    * Chimera treats an attribute name ending in 'color' as colour-valued;
188    * Jalview doesn't, so prevent this by appending an underscore
189    */
190  16 if (attName.toUpperCase(Locale.ROOT).endsWith("COLOR"))
191    {
192  1 attName += "_";
193    }
194   
195  16 return attName;
196    }
197   
 
198  2 toggle @Override
199    public StructureCommandI colourByChain()
200    {
201  2 return COLOUR_BY_CHAIN;
202    }
203   
 
204  1 toggle @Override
205    public List<StructureCommandI> colourByCharge()
206    {
207  1 return Arrays.asList(COLOUR_BY_CHARGE);
208    }
209   
 
210  1 toggle @Override
211    public String getResidueSpec(String residue)
212    {
213  1 return "::" + residue;
214    }
215   
 
216  2 toggle @Override
217    public StructureCommandI setBackgroundColour(Color col)
218    {
219    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/set.html#bgcolor
220  2 return new StructureCommand("set bgColor " + ColorUtils.toTkCode(col));
221    }
222   
 
223  1 toggle @Override
224    public StructureCommandI focusView()
225    {
226  1 return FOCUS_VIEW;
227    }
228   
 
229  0 toggle @Override
230    public List<StructureCommandI> showChains(List<String> toShow)
231    {
232    /*
233    * Construct a chimera command like
234    *
235    * ~display #*;~ribbon #*;ribbon :.A,:.B
236    */
237  0 StringBuilder cmd = new StringBuilder(64);
238  0 boolean first = true;
239  0 for (String chain : toShow)
240    {
241  0 String[] tokens = chain.split(":");
242  0 if (tokens.length == 2)
243    {
244  0 String showChainCmd = tokens[0] + ":." + tokens[1];
245  0 if (!first)
246    {
247  0 cmd.append(",");
248    }
249  0 cmd.append(showChainCmd);
250  0 first = false;
251    }
252    }
253   
254    /*
255    * could append ";focus" to this command to resize the display to fill the
256    * window, but it looks more helpful not to (easier to relate chains to the
257    * whole)
258    */
259  0 final String command = "~display #*; ~ribbon #*; ribbon :"
260    + cmd.toString();
261  0 return Arrays.asList(new StructureCommand(command));
262    }
263   
 
264  1 toggle @Override
265    public List<StructureCommandI> superposeStructures(AtomSpecModel ref,
266    AtomSpecModel spec, AtomSpecType backbone)
267    {
268    /*
269    * Form Chimera match command to match spec to ref
270    * (the first set of atoms are moved on to the second)
271    *
272    * match #1:1-30.B,81-100.B@CA #0:21-40.A,61-90.A@CA
273    *
274    * @see https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html
275    */
276  1 StringBuilder cmd = new StringBuilder();
277  1 String atomSpecAlphaOnly = getAtomSpec(spec, backbone);
278  1 String refSpecAlphaOnly = getAtomSpec(ref, backbone);
279  1 cmd.append("match ").append(atomSpecAlphaOnly).append(" ")
280    .append(refSpecAlphaOnly);
281   
282    /*
283    * show superposed residues as ribbon
284    */
285  1 String atomSpec = getAtomSpec(spec, AtomSpecType.RESIDUE_ONLY);
286  1 String refSpec = getAtomSpec(ref, AtomSpecType.RESIDUE_ONLY);
287  1 cmd.append("; ribbon ");
288  1 cmd.append(atomSpec).append("|").append(refSpec).append("; focus");
289   
290  1 return Arrays.asList(new StructureCommand(cmd.toString()));
291    }
292   
 
293  1 toggle @Override
294    public StructureCommandI openCommandFile(String path)
295    {
296    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html
297  1 return new StructureCommand("open cmd:" + path);
298    }
299   
 
300  1 toggle @Override
301    public StructureCommandI saveSession(String filepath)
302    {
303    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/save.html
304  1 return new StructureCommand("save " + filepath);
305    }
306   
307    /**
308    * Returns the range(s) modelled by {@code atomSpec} formatted as a Chimera
309    * atomspec string, e.g.
310    *
311    * <pre>
312    * #0:15.A,28.A,54.A,70-72.A|#1:2.A,6.A,11.A,13-14.A
313    * </pre>
314    *
315    * where
316    * <ul>
317    * <li>#0 is a model number</li>
318    * <li>15 or 70-72 is a residue number, or range of residue numbers</li>
319    * <li>.A is a chain identifier</li>
320    * <li>residue ranges are separated by comma</li>
321    * <li>atomspecs for distinct models are separated by | (or)</li>
322    * </ul>
323    *
324    * <pre>
325    *
326    * @param model
327    * @param specType
328    * @return
329    * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/frameatom_spec.html
330    */
 
331  41 toggle @Override
332    public String getAtomSpec(AtomSpecModel atomSpec, AtomSpecType specType)
333    {
334  41 StringBuilder sb = new StringBuilder(128);
335  41 boolean firstModel = true;
336  41 for (String model : atomSpec.getModels())
337    {
338  60 if (!firstModel)
339    {
340  21 sb.append("|");
341    }
342  60 firstModel = false;
343  60 appendModel(sb, model, atomSpec, specType);
344    }
345  41 return sb.toString();
346    }
347   
348    /**
349    * A helper method to append an atomSpec string for atoms in the given model
350    *
351    * @param sb
352    * @param model
353    * @param atomSpec
354    * @param alphaOnly
355    */
 
356  60 toggle protected void appendModel(StringBuilder sb, String model,
357    AtomSpecModel atomSpec, AtomSpecType specType)
358    {
359  60 sb.append("#").append(model).append(":");
360   
361  60 boolean firstPositionForModel = true;
362   
363  60 for (String chain : atomSpec.getChains(model))
364    {
365  94 chain = " ".equals(chain) ? chain : chain.trim();
366   
367  94 List<int[]> rangeList = atomSpec.getRanges(model, chain);
368  94 for (int[] range : rangeList)
369    {
370  119 appendRange(sb, range[0], range[1], chain, firstPositionForModel,
371    false);
372  119 firstPositionForModel = false;
373    }
374    }
375  60 if (specType == AtomSpecType.ALPHA)
376    {
377    /*
378    * restrict to alpha carbon, no alternative locations
379    * (needed to ensuring matching atom counts for superposition)
380    */
381  19 sb.append("@CA").append(NO_ALTLOCS);
382    }
383  60 if (specType == AtomSpecType.PHOSPHATE)
384    {
385  0 sb.append("@P").append(NO_ALTLOCS);
386    }
387    }
388   
 
389  1 toggle @Override
390    public List<StructureCommandI> showBackbone()
391    {
392  1 return Arrays.asList(SHOW_BACKBONE);
393    }
394   
 
395  1 toggle @Override
396    public StructureCommandI loadFile(String file)
397    {
398  1 return new StructureCommand("open " + file);
399    }
400   
 
401  1 toggle @Override
402    public StructureCommandI openSession(String filepath)
403    {
404    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html
405    // this version of the command has no dependency on file extension
406  1 return new StructureCommand("open chimera:" + filepath);
407    }
408   
 
409  1 toggle @Override
410    public StructureCommandI closeViewer()
411    {
412  1 return CLOSE_CHIMERA;
413    }
414   
 
415  1 toggle @Override
416    public List<StructureCommandI> startNotifications(String uri)
417    {
418    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html
419  1 List<StructureCommandI> cmds = new ArrayList<>();
420  1 cmds.add(new StructureCommand("listen start models url " + uri));
421  1 cmds.add(new StructureCommand(
422    "listen start select prefix SelectionChanged url " + uri));
423  1 return cmds;
424    }
425   
 
426  1 toggle @Override
427    public List<StructureCommandI> stopNotifications()
428    {
429  1 List<StructureCommandI> cmds = new ArrayList<>();
430  1 cmds.add(STOP_NOTIFY_MODELS);
431  1 cmds.add(STOP_NOTIFY_SELECTION);
432  1 return cmds;
433    }
434   
 
435  1 toggle @Override
436    public StructureCommandI getSelectedResidues()
437    {
438  1 return GET_SELECTION;
439    }
440   
 
441  1 toggle @Override
442    public StructureCommandI listResidueAttributes()
443    {
444  1 return LIST_RESIDUE_ATTRIBUTES;
445    }
446   
 
447  1 toggle @Override
448    public StructureCommandI getResidueAttributes(String attName)
449    {
450    // this alternative command
451    // list residues spec ':*/attName' attr attName
452    // doesn't report 'None' values (which is good), but
453    // fails for 'average.bfactor' (which is bad):
454  1 return new StructureCommand("list residues attr '" + attName + "'");
455    }
456   
 
457  0 toggle @Override
458    public List<StructureCommandI> centerViewOn(List<AtomSpecModel> residues)
459    {
460    // TODO Auto-generated method stub
461  0 return null;
462    }
463   
464    }
  • Report generated by OpenClover v 4.4.1 on Mon Nov 11 2024 16:09:07 GMT using coverage data from Mon Nov 11 2024 16:08:49 GMT.
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