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package jalview.ext.jmol; |
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import java.awt.Color; |
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import java.util.ArrayList; |
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import java.util.Arrays; |
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import java.util.List; |
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import java.util.Map; |
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import jalview.api.AlignViewportI; |
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import jalview.api.AlignmentViewPanel; |
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import jalview.api.FeatureRenderer; |
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import jalview.api.SequenceRenderer; |
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import jalview.datamodel.AlignmentI; |
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import jalview.datamodel.HiddenColumns; |
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import jalview.datamodel.SequenceI; |
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import jalview.renderer.seqfeatures.FeatureColourFinder; |
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import jalview.structure.AtomSpecModel; |
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import jalview.structure.StructureCommand; |
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import jalview.structure.StructureCommandI; |
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import jalview.structure.StructureCommandsBase; |
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import jalview.structure.StructureMapping; |
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import jalview.structure.StructureSelectionManager; |
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import jalview.util.Comparison; |
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import jalview.util.Platform; |
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@author |
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| 68.7% |
Uncovered Elements: 67 (214) |
Complexity: 56 |
Complexity Density: 0.4 |
|
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public class JmolCommands extends StructureCommandsBase |
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{ |
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private static final StructureCommand SHOW_BACKBONE = new StructureCommand( |
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"select *; cartoons off; backbone"); |
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|
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private static final StructureCommand FOCUS_VIEW = new StructureCommand( |
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"zoom 0"); |
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private static final StructureCommand COLOUR_ALL_WHITE = new StructureCommand( |
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"select *;color white;"); |
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private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand( |
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"select *;color white;select ASP,GLU;color red;" |
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+ "select LYS,ARG;color blue;select CYS;color yellow"); |
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private static final StructureCommandI COLOUR_BY_CHAIN = new StructureCommand( |
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"select *;color chain"); |
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private static final String PIPE = "|"; |
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private static final String HYPHEN = "-"; |
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private static final String COLON = ":"; |
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private static final String SLASH = "/"; |
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@inheritDoc |
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@return |
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| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
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1 |
@Override... |
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public int getModelStartNo() |
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{ |
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return 1; |
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} |
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@param |
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@return |
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| 66.7% |
Uncovered Elements: 1 (3) |
Complexity: 2 |
Complexity Density: 2 |
|
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1428 |
protected String getColourString(Color c)... |
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{ |
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return c == null ? null |
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: String.format("[%d,%d,%d]", c.getRed(), c.getGreen(), |
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c.getBlue()); |
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} |
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| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
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1 |
@Override... |
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public StructureCommandI colourByChain() |
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{ |
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return COLOUR_BY_CHAIN; |
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} |
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| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
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1 |
@Override... |
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public List<StructureCommandI> colourByCharge() |
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{ |
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return Arrays.asList(COLOUR_BY_CHARGE); |
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} |
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| 0% |
Uncovered Elements: 3 (3) |
Complexity: 1 |
Complexity Density: 0.33 |
|
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0 |
@Override... |
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public List<StructureCommandI> colourByResidues( |
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Map<String, Color> colours) |
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{ |
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List<StructureCommandI> cmds = super.colourByResidues(colours); |
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cmds.add(0, COLOUR_ALL_WHITE); |
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return cmds; |
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} |
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| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
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1 |
@Override... |
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public StructureCommandI setBackgroundColour(Color col) |
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{ |
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1 |
return new StructureCommand("background " + getColourString(col)); |
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} |
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| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
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1 |
@Override... |
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public StructureCommandI focusView() |
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{ |
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return FOCUS_VIEW; |
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} |
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| 0% |
Uncovered Elements: 16 (16) |
Complexity: 3 |
Complexity Density: 0.25 |
|
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0 |
@Override... |
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public List<StructureCommandI> showChains(List<String> toShow) |
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{ |
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StringBuilder atomSpec = new StringBuilder(128); |
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boolean first = true; |
141 |
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for (String chain : toShow) |
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{ |
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String[] tokens = chain.split(":"); |
144 |
0 |
if (tokens.length == 2) |
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{ |
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if (!first) |
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{ |
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atomSpec.append(" or "); |
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} |
150 |
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first = false; |
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atomSpec.append(":").append(tokens[1]).append(" /") |
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.append(tokens[0]); |
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} |
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} |
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String spec = atomSpec.toString(); |
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String command = "select *;restrict " + spec + ";cartoon;center " |
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+ spec; |
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return Arrays.asList(new StructureCommand(command)); |
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} |
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@see |
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| 100% |
Uncovered Elements: 0 (12) |
Complexity: 1 |
Complexity Density: 0.08 |
|
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2 |
@Override... |
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public List<StructureCommandI> superposeStructures(AtomSpecModel refAtoms, |
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AtomSpecModel atomSpec, AtomSpecType backbone) |
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{ |
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StringBuilder sb = new StringBuilder(64); |
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String refModel = refAtoms.getModels().iterator().next(); |
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String model2 = atomSpec.getModels().iterator().next(); |
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sb.append(String.format("compare {%s.1} {%s.1}", model2, refModel)); |
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sb.append(" SUBSET {(*.CA | *.P) and conformation=1} ATOMS {"); |
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2 |
sb.append(getAtomSpec(atomSpec, backbone)).append("}{"); |
197 |
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sb.append(getAtomSpec(refAtoms, backbone)).append("}"); |
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2 |
sb.append(" ROTATE TRANSLATE "); |
199 |
2 |
sb.append(getCommandSeparator()); |
200 |
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2 |
sb.append("select ") |
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.append(getAtomSpec(atomSpec, AtomSpecType.RESIDUE_ONLY)) |
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.append("|"); |
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2 |
sb.append(getAtomSpec(refAtoms, AtomSpecType.RESIDUE_ONLY)) |
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.append(getCommandSeparator()).append("cartoons"); |
209 |
2 |
return Arrays.asList(new StructureCommand(sb.toString())); |
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} |
211 |
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| 100% |
Uncovered Elements: 0 (9) |
Complexity: 2 |
Complexity Density: 0.29 |
|
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1 |
@Override... |
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public List<StructureCommandI> centerViewOn(List<AtomSpecModel> residues) |
214 |
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{ |
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1 |
StringBuilder sb = new StringBuilder(64); |
216 |
1 |
sb.append("center "); |
217 |
1 |
for (AtomSpecModel ranges : residues) |
218 |
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{ |
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2 |
if (sb.length() > 9) |
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{ |
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1 |
sb.append(" or "); |
222 |
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} |
223 |
2 |
sb.append(getAtomSpec(ranges, AtomSpecType.RESIDUE_ONLY)); |
224 |
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} |
225 |
1 |
return Arrays.asList(new StructureCommand(sb.toString())); |
226 |
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} |
227 |
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| 0% |
Uncovered Elements: 1 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
228 |
0 |
@Override... |
229 |
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public StructureCommandI openCommandFile(String path) |
230 |
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{ |
231 |
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232 |
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233 |
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|
234 |
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235 |
0 |
return new StructureCommand("script " + path); |
236 |
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} |
237 |
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| 100% |
Uncovered Elements: 0 (3) |
Complexity: 1 |
Complexity Density: 0.33 |
|
238 |
3 |
@Override... |
239 |
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public StructureCommandI saveSession(String filepath) |
240 |
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{ |
241 |
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242 |
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243 |
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|
244 |
3 |
StructureCommand sc = new StructureCommand( |
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"write STATE \"" + filepath + "\""); |
246 |
3 |
sc.setWaitNeeded(true); |
247 |
3 |
return sc; |
248 |
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} |
249 |
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| 100% |
Uncovered Elements: 0 (3) |
Complexity: 1 |
Complexity Density: 0.33 |
|
250 |
1407 |
@Override... |
251 |
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protected StructureCommandI colourResidues(String atomSpec, Color colour) |
252 |
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{ |
253 |
1407 |
StringBuilder sb = new StringBuilder(atomSpec.length() + 20); |
254 |
1407 |
sb.append("select ").append(atomSpec).append(getCommandSeparator()) |
255 |
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.append("color").append(getColourString(colour)); |
256 |
1407 |
return new StructureCommand(sb.toString()); |
257 |
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} |
258 |
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| 0% |
Uncovered Elements: 1 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
259 |
0 |
@Override... |
260 |
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protected String getResidueSpec(String residue) |
261 |
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{ |
262 |
0 |
return residue; |
263 |
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} |
264 |
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265 |
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266 |
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267 |
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268 |
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269 |
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270 |
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271 |
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272 |
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273 |
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274 |
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| 100% |
Uncovered Elements: 0 (18) |
Complexity: 3 |
Complexity Density: 0.21 |
|
275 |
1428 |
@Override... |
276 |
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public String getAtomSpec(AtomSpecModel model, AtomSpecType specType) |
277 |
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{ |
278 |
1428 |
StringBuilder sb = new StringBuilder(128); |
279 |
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|
280 |
1428 |
boolean first = true; |
281 |
1428 |
for (String modelNo : model.getModels()) |
282 |
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{ |
283 |
1437 |
for (String chain : model.getChains(modelNo)) |
284 |
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{ |
285 |
1456 |
for (int[] range : model.getRanges(modelNo, chain)) |
286 |
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{ |
287 |
6691 |
if (!first) |
288 |
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{ |
289 |
5264 |
sb.append(PIPE); |
290 |
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} |
291 |
6690 |
first = false; |
292 |
6691 |
if (range[0] == range[1]) |
293 |
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{ |
294 |
5770 |
sb.append(range[0]); |
295 |
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} |
296 |
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else |
297 |
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{ |
298 |
920 |
sb.append(range[0]).append(HYPHEN).append(range[1]); |
299 |
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} |
300 |
6689 |
sb.append(COLON).append(chain.trim()).append(SLASH); |
301 |
6690 |
sb.append(String.valueOf(modelNo)).append(".1"); |
302 |
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} |
303 |
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} |
304 |
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} |
305 |
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|
306 |
1428 |
return sb.toString(); |
307 |
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} |
308 |
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|
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| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
309 |
2 |
@Override... |
310 |
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public List<StructureCommandI> showBackbone() |
311 |
|
{ |
312 |
2 |
return Arrays.asList(SHOW_BACKBONE); |
313 |
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} |
314 |
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|
|
|
| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
315 |
4 |
@Override... |
316 |
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public StructureCommandI loadFile(String file) |
317 |
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{ |
318 |
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|
319 |
4 |
return new StructureCommand( |
320 |
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"load FILES \"" + Platform.escapeBackslashes(file) + "\""); |
321 |
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} |
322 |
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|
|
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| 0% |
Uncovered Elements: 1 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
323 |
0 |
@Override... |
324 |
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public StructureCommandI restoreSession(String filePath) |
325 |
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{ |
326 |
0 |
return new StructureCommand("restore STATE \"" |
327 |
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+ Platform.escapeBackslashes(filePath) + "\""); |
328 |
|
} |
329 |
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| 0% |
Uncovered Elements: 15 (15) |
Complexity: 4 |
Complexity Density: 0.36 |
|
330 |
0 |
@Override... |
331 |
|
public List<StructureCommandI> showHetatms(List<String> toShow) |
332 |
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{ |
333 |
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|
334 |
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|
335 |
0 |
StringBuilder sb = new StringBuilder(); |
336 |
0 |
sb.append("select hetero; cpk off;"); |
337 |
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|
338 |
0 |
if (toShow != null && !toShow.isEmpty()) |
339 |
|
{ |
340 |
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|
341 |
0 |
sb.append("select "); |
342 |
0 |
boolean or = false; |
343 |
0 |
for (String k : toShow) |
344 |
|
{ |
345 |
0 |
sb.append(or ? " or " : " "); |
346 |
0 |
sb.append(k); |
347 |
0 |
or = true; |
348 |
|
} |
349 |
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|
350 |
0 |
sb.append("; cpk;"); |
351 |
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} |
352 |
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|
353 |
0 |
return Arrays.asList(new StructureCommand(sb.toString())); |
354 |
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} |
355 |
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356 |
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357 |
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358 |
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|
359 |
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|
360 |
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@param |
361 |
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@param |
362 |
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@param |
363 |
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@param |
364 |
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@param |
365 |
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@return |
366 |
|
|
|
|
| 75.3% |
Uncovered Elements: 19 (77) |
Complexity: 21 |
Complexity Density: 0.45 |
|
367 |
1 |
@Deprecated... |
368 |
|
public String[] colourBySequence(StructureSelectionManager ssm, |
369 |
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String[] files, SequenceI[][] sequence, SequenceRenderer sr, |
370 |
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AlignmentViewPanel viewPanel) |
371 |
|
{ |
372 |
|
|
373 |
|
|
374 |
1 |
FeatureRenderer fr = viewPanel.getFeatureRenderer(); |
375 |
1 |
FeatureColourFinder finder = new FeatureColourFinder(fr); |
376 |
1 |
AlignViewportI viewport = viewPanel.getAlignViewport(); |
377 |
1 |
HiddenColumns cs = viewport.getAlignment().getHiddenColumns(); |
378 |
1 |
AlignmentI al = viewport.getAlignment(); |
379 |
1 |
List<String> cset = new ArrayList<>(); |
380 |
|
|
381 |
3 |
for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) |
382 |
|
{ |
383 |
2 |
StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]); |
384 |
2 |
StringBuilder command = new StringBuilder(128); |
385 |
2 |
List<String> str = new ArrayList<>(); |
386 |
|
|
387 |
2 |
if (mapping == null || mapping.length < 1) |
388 |
|
{ |
389 |
0 |
continue; |
390 |
|
} |
391 |
|
|
392 |
4 |
for (int s = 0; s < sequence[pdbfnum].length; s++) |
393 |
|
{ |
394 |
4 |
for (int sp, m = 0; m < mapping.length; m++) |
395 |
|
{ |
396 |
? |
if (mapping[m].getSequence() == sequence[pdbfnum][s] |
397 |
|
&& (sp = al.findIndex(sequence[pdbfnum][s])) > -1) |
398 |
|
{ |
399 |
2 |
int lastPos = StructureMapping.UNASSIGNED_VALUE; |
400 |
2 |
SequenceI asp = al.getSequenceAt(sp); |
401 |
22 |
for (int r = 0; r < asp.getLength(); r++) |
402 |
|
{ |
403 |
|
|
404 |
20 |
if (Comparison.isGap(asp.getCharAt(r))) |
405 |
|
{ |
406 |
0 |
continue; |
407 |
|
} |
408 |
20 |
int pos = mapping[m].getPDBResNum(asp.findPosition(r)); |
409 |
|
|
410 |
20 |
if (pos == lastPos) |
411 |
|
{ |
412 |
0 |
continue; |
413 |
|
} |
414 |
20 |
if (pos == StructureMapping.UNASSIGNED_VALUE) |
415 |
|
{ |
416 |
|
|
417 |
0 |
if (command.length() > 0 |
418 |
|
&& command.charAt(command.length() - 1) != ';') |
419 |
|
{ |
420 |
0 |
command.append(";"); |
421 |
|
} |
422 |
|
|
423 |
0 |
lastPos = StructureMapping.UNASSIGNED_VALUE; |
424 |
0 |
continue; |
425 |
|
} |
426 |
|
|
427 |
20 |
lastPos = pos; |
428 |
|
|
429 |
20 |
Color col = sr.getResidueColour(sequence[pdbfnum][s], r, |
430 |
|
finder); |
431 |
|
|
432 |
|
|
433 |
|
|
434 |
|
|
435 |
20 |
if (!cs.isVisible(r)) |
436 |
|
{ |
437 |
6 |
col = Color.GRAY; |
438 |
|
} |
439 |
|
|
440 |
20 |
String newSelcom = (mapping[m].getChain() != " " |
441 |
|
? ":" + mapping[m].getChain() |
442 |
|
: "") + "/" + (pdbfnum + 1) + ".1" + ";color" |
443 |
|
+ getColourString(col); |
444 |
20 |
if (command.length() > newSelcom.length() && command |
445 |
|
.substring(command.length() - newSelcom.length()) |
446 |
|
.equals(newSelcom)) |
447 |
|
{ |
448 |
12 |
command = JmolCommands.condenseCommand(command, pos); |
449 |
12 |
continue; |
450 |
|
} |
451 |
|
|
452 |
|
|
453 |
|
|
454 |
8 |
if (command.length() > 0 |
455 |
|
&& command.charAt(command.length() - 1) != ';') |
456 |
|
{ |
457 |
6 |
command.append(";"); |
458 |
|
} |
459 |
|
|
460 |
8 |
if (command.length() > 51200) |
461 |
|
{ |
462 |
|
|
463 |
0 |
str.add(command.toString()); |
464 |
0 |
command.setLength(0); |
465 |
|
} |
466 |
8 |
command.append("select " + pos); |
467 |
8 |
command.append(newSelcom); |
468 |
|
} |
469 |
|
|
470 |
|
} |
471 |
|
} |
472 |
|
} |
473 |
|
{ |
474 |
|
|
475 |
2 |
str.add(command.toString()); |
476 |
2 |
command.setLength(0); |
477 |
|
} |
478 |
2 |
cset.addAll(str); |
479 |
|
|
480 |
|
} |
481 |
1 |
return cset.toArray(new String[cset.size()]); |
482 |
|
} |
483 |
|
|
484 |
|
|
485 |
|
|
486 |
|
|
487 |
|
@param |
488 |
|
@param |
489 |
|
@return |
490 |
|
|
|
|
| 80% |
Uncovered Elements: 4 (20) |
Complexity: 5 |
Complexity Density: 0.36 |
|
491 |
12 |
@Deprecated... |
492 |
|
private static StringBuilder condenseCommand(StringBuilder command, |
493 |
|
int pos) |
494 |
|
{ |
495 |
|
|
496 |
|
|
497 |
12 |
int p = command.length(), q = p; |
498 |
12 |
do |
499 |
|
{ |
500 |
74 |
p -= 6; |
501 |
74 |
if (p < 1) |
502 |
|
{ |
503 |
0 |
p = 0; |
504 |
|
} |
505 |
74 |
; |
506 |
? |
} while ((q = command.indexOf("select", p)) == -1 && p > 0); |
507 |
|
|
508 |
12 |
StringBuilder sb = new StringBuilder(command.substring(0, q + 7)); |
509 |
|
|
510 |
12 |
command = command.delete(0, q + 7); |
511 |
|
|
512 |
12 |
String start; |
513 |
|
|
514 |
12 |
if (command.indexOf("-") > -1) |
515 |
|
{ |
516 |
8 |
start = command.substring(0, command.indexOf("-")); |
517 |
|
} |
518 |
|
else |
519 |
|
{ |
520 |
4 |
start = command.substring(0, command.indexOf(":")); |
521 |
|
} |
522 |
|
|
523 |
12 |
sb.append(start + "-" + pos + command.substring(command.indexOf(":"))); |
524 |
|
|
525 |
12 |
return sb; |
526 |
|
} |
527 |
|
|
|
|
| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
528 |
2 |
@Override... |
529 |
|
public StructureCommandI openSession(String filepath) |
530 |
|
{ |
531 |
2 |
return loadFile(filepath); |
532 |
|
} |
533 |
|
|
|
|
| 100% |
Uncovered Elements: 0 (1) |
Complexity: 1 |
Complexity Density: 1 |
|
534 |
1 |
@Override... |
535 |
|
public StructureCommandI closeViewer() |
536 |
|
{ |
537 |
1 |
return null; |
538 |
|
} |
539 |
|
} |