/*
* Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
* Copyright (C) $$Year-Rel$$ The Jalview Authors
*
* This file is part of Jalview.
*
* Jalview is free software: you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation, either version 3
* of the License, or (at your option) any later version.
*
* Jalview is distributed in the hope that it will be useful, but
* WITHOUT ANY WARRANTY; without even the implied warranty
* of MERCHANTABILITY or FITNESS FOR A PARTICULAR
* PURPOSE. See the GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with Jalview. If not, see .
* The Jalview Authors are detailed in the 'AUTHORS' file.
*/
package jalview.ext.rbvi.chimera;
import static org.testng.Assert.assertEquals;
import static org.testng.Assert.assertTrue;
import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.ColumnSelection;
import jalview.datamodel.Sequence;
import jalview.datamodel.SequenceI;
import jalview.gui.AlignFrame;
import jalview.gui.SequenceRenderer;
import jalview.schemes.JalviewColourScheme;
import jalview.structure.AtomSpecModel;
import jalview.structure.StructureCommandsI;
import jalview.structure.StructureMapping;
import jalview.structure.StructureSelectionManager;
import java.awt.Color;
import java.util.HashMap;
import java.util.LinkedHashMap;
import java.util.List;
import java.util.Map;
import org.testng.annotations.Test;
public class ChimeraXCommandsTest
{
@Test(groups = { "Functional" })
public void testBuildColourCommands()
{
Map map = new LinkedHashMap<>();
ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 2, 5, "A");
ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 7, 7, "B");
ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 9, 23, "A");
ChimeraCommands.addAtomSpecRange(map, Color.blue, 1, 1, 1, "A");
ChimeraCommands.addAtomSpecRange(map, Color.blue, 1, 4, 7, "B");
ChimeraCommands.addAtomSpecRange(map, Color.yellow, 1, 8, 8, "A");
ChimeraCommands.addAtomSpecRange(map, Color.yellow, 1, 3, 5, "A");
ChimeraCommands.addAtomSpecRange(map, Color.red, 0, 3, 5, "A");
ChimeraCommands.addAtomSpecRange(map, Color.red, 0, 6, 9, "A");
// Colours should appear in the Chimera command in the order in which
// they were added; within colour, by model, by chain, ranges in start order
String command = new ChimeraXCommands().buildColourCommands(map).get(0);
assertEquals(
command,
"color #0/A:2-5,9-23/B:7|#1/A:1/B:4-7 #0000ff; color #1/A:3-5,8 #ffff00; color #0/A:3-9 #ff0000");
}
@Test(groups = { "Functional" })
public void testBuildSetAttributeCommands()
{
/*
* make a map of { featureType, {featureValue, {residue range specification } } }
*/
Map> featuresMap = new LinkedHashMap<>();
Map featureValues = new HashMap<>();
/*
* start with just one feature/value...
*/
featuresMap.put("chain", featureValues);
ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 8, 20, "A");
ChimeraXCommands commandGenerator = new ChimeraXCommands();
List commands = commandGenerator
.buildSetAttributeCommands(featuresMap);
assertEquals(1, commands.size());
/*
* feature name gets a jv_ namespace prefix
* feature value is quoted in case it contains spaces
*/
assertEquals(commands.get(0),
"setattr #0/A:8-20 res jv_chain 'X' create true");
// add same feature value, overlapping range
ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 3, 9, "A");
// same feature value, contiguous range
ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 21, 25, "A");
commands = commandGenerator.buildSetAttributeCommands(featuresMap);
assertEquals(1, commands.size());
assertEquals(commands.get(0),
"setattr #0/A:3-25 res jv_chain 'X' create true");
// same feature value and model, different chain
ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 21, 25, "B");
// same feature value and chain, different model
ChimeraCommands.addAtomSpecRange(featureValues, "X", 1, 26, 30, "A");
commands = commandGenerator.buildSetAttributeCommands(featuresMap);
assertEquals(1, commands.size());
assertEquals(commands.get(0),
"setattr #0/A:3-25/B:21-25|#1/A:26-30 res jv_chain 'X' create true");
// same feature, different value
ChimeraCommands.addAtomSpecRange(featureValues, "Y", 0, 40, 50, "A");
commands = commandGenerator.buildSetAttributeCommands(featuresMap);
assertEquals(2, commands.size());
// commands are ordered by feature type but not by value
// so use contains to test for the expected command:
assertTrue(commands
.contains(
"setattr #0/A:3-25/B:21-25|#1/A:26-30 res jv_chain 'X' create true"));
assertTrue(commands
.contains("setattr #0/A:40-50 res jv_chain 'Y' create true"));
featuresMap.clear();
featureValues.clear();
featuresMap.put("side-chain binding!", featureValues);
ChimeraCommands.addAtomSpecRange(featureValues,
"metal 'ion!", 0, 7, 15,
"A");
// feature names are sanitised to change non-alphanumeric to underscore
// feature values are sanitised to encode single quote characters
commands = commandGenerator.buildSetAttributeCommands(featuresMap);
assertTrue(commands.contains(
"setattr #0/A:7-15 res jv_side_chain_binding_ 'metal 'ion!' create true"));
}
@Test(groups = { "Functional" })
public void testColourBySequence_hiddenColumns()
{
/*
* load these sequences, coloured by Strand propensity,
* with columns 2-4 hidden
*/
SequenceI seq1 = new Sequence("seq1", "MHRSQSSSGG");
SequenceI seq2 = new Sequence("seq2", "MVRSNGGSSS");
AlignmentI al = new Alignment(new SequenceI[] { seq1, seq2 });
AlignFrame af = new AlignFrame(al, 800, 500);
af.changeColour_actionPerformed(JalviewColourScheme.Strand.toString());
ColumnSelection cs = new ColumnSelection();
cs.addElement(2);
cs.addElement(3);
cs.addElement(4);
af.getViewport().setColumnSelection(cs);
af.hideSelColumns_actionPerformed(null);
SequenceRenderer sr = new SequenceRenderer(af.getViewport());
SequenceI[][] seqs = new SequenceI[][] { { seq1 }, { seq2 } };
String[] files = new String[] { "seq1.pdb", "seq2.pdb" };
StructureSelectionManager ssm = new StructureSelectionManager();
/*
* map residues 1-10 to residues 21-30 (atoms 105-150) in structures
*/
HashMap map = new HashMap<>();
for (int pos = 1; pos <= seq1.getLength(); pos++)
{
map.put(pos, new int[] { 20 + pos, 5 * (20 + pos) });
}
StructureMapping sm1 = new StructureMapping(seq1, "seq1.pdb", "pdb1",
"A", map, null);
ssm.addStructureMapping(sm1);
StructureMapping sm2 = new StructureMapping(seq2, "seq2.pdb", "pdb2",
"B", map, null);
ssm.addStructureMapping(sm2);
String[] commands = new ChimeraXCommands()
.colourBySequence(ssm, files, seqs, sr, af.alignPanel);
assertEquals(1, commands.length);
String theCommand = commands[0];
// M colour is #82827d (see strand.html help page)
assertTrue(theCommand.contains("color #0/A:21|#1/B:21 #82827d"));// #0:21.A|#1:21.B"));
// H colour is #60609f
assertTrue(theCommand.contains("color #0/A:22 #60609f"));
// V colour is #ffff00
assertTrue(theCommand.contains("color #1/B:22 #ffff00"));
// hidden columns are Gray (128, 128, 128)
assertTrue(theCommand.contains("color #0/A:23-25|#1/B:23-25"));
// S and G are both coloured #4949b6
assertTrue(theCommand.contains("color #0/A:26-30|#1/B:26-30"));
}
@Test(groups = { "Functional" })
public void testSuperposeStructures()
{
StructureCommandsI testee = new ChimeraXCommands();
AtomSpecModel ref = new AtomSpecModel();
ref.addRange(1, 12, 14, "A");
ref.addRange(1, 18, 18, "B");
ref.addRange(1, 22, 23, "B");
AtomSpecModel toAlign = new AtomSpecModel();
toAlign.addRange(2, 15, 17, "B");
toAlign.addRange(2, 20, 21, "B");
toAlign.addRange(2, 22, 22, "C");
String command = testee.superposeStructures(ref, toAlign);
String refSpec = "#1/A:12-14/B:18,22-23";
String toAlignSpec = "#2/B:15-17,20-21/C:22";
String expected = String.format(
"align %s %s;~display all; chain @CA|P; ribbon %s|%s; focus",
refSpec, toAlignSpec, refSpec, toAlignSpec);
assertEquals(command, expected);
}
}