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.jmol;
23 import static org.testng.Assert.assertEquals;
24 import static org.testng.Assert.assertTrue;
26 import jalview.datamodel.Alignment;
27 import jalview.datamodel.AlignmentI;
28 import jalview.datamodel.ColumnSelection;
29 import jalview.datamodel.Sequence;
30 import jalview.datamodel.SequenceI;
31 import jalview.gui.AlignFrame;
32 import jalview.gui.JvOptionPane;
33 import jalview.gui.SequenceRenderer;
34 import jalview.schemes.JalviewColourScheme;
35 import jalview.structure.AtomSpecModel;
36 import jalview.structure.StructureCommandsI;
37 import jalview.structure.StructureMapping;
38 import jalview.structure.StructureSelectionManager;
40 import java.util.HashMap;
42 import org.testng.annotations.BeforeClass;
43 import org.testng.annotations.Test;
45 public class JmolCommandsTest
48 @BeforeClass(alwaysRun = true)
49 public void setUpJvOptionPane()
51 JvOptionPane.setInteractiveMode(false);
52 JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION);
55 @Test(groups = { "Functional" })
56 public void testGetColourBySequenceCommand_noFeatures()
58 SequenceI seq1 = new Sequence("seq1", "MHRSQTRALK");
59 SequenceI seq2 = new Sequence("seq2", "MRLEITQSGD");
60 AlignmentI al = new Alignment(new SequenceI[] { seq1, seq2 });
61 AlignFrame af = new AlignFrame(al, 800, 500);
62 SequenceRenderer sr = new SequenceRenderer(af.getViewport());
63 SequenceI[][] seqs = new SequenceI[][] { { seq1 }, { seq2 } };
64 String[] files = new String[] { "seq1.pdb", "seq2.pdb" };
65 StructureSelectionManager ssm = new StructureSelectionManager();
67 // need some mappings!
69 String[] commands = new JmolCommands().colourBySequence(ssm, files,
70 seqs, sr, af.alignPanel);
71 assertEquals(commands.length, 0);
74 @Test(groups = { "Functional" })
75 public void testGetColourBySequenceCommands_hiddenColumns()
78 * load these sequences, coloured by Strand propensity,
79 * with columns 2-4 hidden
81 SequenceI seq1 = new Sequence("seq1", "MHRSQSSSGG");
82 SequenceI seq2 = new Sequence("seq2", "MVRSNGGSSS");
83 AlignmentI al = new Alignment(new SequenceI[] { seq1, seq2 });
84 AlignFrame af = new AlignFrame(al, 800, 500);
85 af.changeColour_actionPerformed(JalviewColourScheme.Strand.toString());
86 ColumnSelection cs = new ColumnSelection();
90 af.getViewport().setColumnSelection(cs);
91 af.hideSelColumns_actionPerformed(null);
92 SequenceRenderer sr = new SequenceRenderer(af.getViewport());
93 SequenceI[][] seqs = new SequenceI[][] { { seq1 }, { seq2 } };
94 String[] files = new String[] { "seq1.pdb", "seq2.pdb" };
95 StructureSelectionManager ssm = new StructureSelectionManager();
98 * map residues 1-10 to residues 21-30 (atoms 105-150) in structures
100 HashMap<Integer, int[]> map = new HashMap<>();
101 for (int pos = 1; pos <= seq1.getLength(); pos++)
103 map.put(pos, new int[] { 20 + pos, 5 * (20 + pos) });
105 StructureMapping sm1 = new StructureMapping(seq1, "seq1.pdb", "pdb1",
107 ssm.addStructureMapping(sm1);
108 StructureMapping sm2 = new StructureMapping(seq2, "seq2.pdb", "pdb2",
110 ssm.addStructureMapping(sm2);
112 String[] commands = new JmolCommands().colourBySequence(ssm, files,
113 seqs, sr, af.alignPanel);
114 assertEquals(commands.length, 2);
116 String chainACommand = commands[0];
117 // M colour is #82827d == (130, 130, 125) (see strand.html help page)
119 chainACommand.contains("select 21:A/1.1;color[130,130,125]")); // first
121 // H colour is #60609f == (96, 96, 159)
122 assertTrue(chainACommand.contains(";select 22:A/1.1;color[96,96,159]"));
123 // hidden columns are Gray (128, 128, 128)
124 assertTrue(chainACommand
125 .contains(";select 23-25:A/1.1;color[128,128,128]"));
126 // S and G are both coloured #4949b6 == (73, 73, 182)
128 chainACommand.contains(";select 26-30:A/1.1;color[73,73,182]"));
130 String chainBCommand = commands[1];
131 // M colour is #82827d == (130, 130, 125)
133 chainBCommand.contains("select 21:B/2.1;color[130,130,125]"));
134 // V colour is #ffff00 == (255, 255, 0)
135 assertTrue(chainBCommand.contains(";select 22:B/2.1;color[255,255,0]"));
136 // hidden columns are Gray (128, 128, 128)
137 assertTrue(chainBCommand
138 .contains(";select 23-25:B/2.1;color[128,128,128]"));
139 // S and G are both coloured #4949b6 == (73, 73, 182)
141 chainBCommand.contains(";select 26-30:B/2.1;color[73,73,182]"));
144 @Test(groups = "Functional")
145 public void testGetAtomSpec()
147 StructureCommandsI testee = new JmolCommands();
148 AtomSpecModel model = new AtomSpecModel();
149 assertEquals(testee.getAtomSpec(model, false), "");
150 model.addRange(1, 2, 4, "A");
151 assertEquals(testee.getAtomSpec(model, false), "2-4:A/1.1");
152 model.addRange(1, 8, 8, "A");
153 assertEquals(testee.getAtomSpec(model, false), "2-4:A/1.1|8:A/1.1");
154 model.addRange(1, 5, 7, "B");
155 assertEquals(testee.getAtomSpec(model, false),
156 "2-4:A/1.1|8:A/1.1|5-7:B/1.1");
157 model.addRange(1, 3, 5, "A");
158 assertEquals(testee.getAtomSpec(model, false),
159 "2-5:A/1.1|8:A/1.1|5-7:B/1.1");
160 model.addRange(2, 1, 4, "B");
161 assertEquals(testee.getAtomSpec(model, false),
162 "2-5:A/1.1|8:A/1.1|5-7:B/1.1|1-4:B/2.1");
163 model.addRange(2, 5, 9, "C");
164 assertEquals(testee.getAtomSpec(model, false),
165 "2-5:A/1.1|8:A/1.1|5-7:B/1.1|1-4:B/2.1|5-9:C/2.1");
166 model.addRange(1, 8, 10, "B");
167 assertEquals(testee.getAtomSpec(model, false),
168 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|5-9:C/2.1");
169 model.addRange(1, 8, 9, "B");
170 assertEquals(testee.getAtomSpec(model, false),
171 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|5-9:C/2.1");
172 model.addRange(2, 3, 10, "C"); // subsumes 5-9
173 assertEquals(testee.getAtomSpec(model, false),
174 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|3-10:C/2.1");
175 model.addRange(5, 25, 35, " ");
176 assertEquals(testee.getAtomSpec(model, false),
177 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|3-10:C/2.1|25-35:/5.1");
181 @Test(groups = { "Functional" })
182 public void testSuperposeStructures()
184 StructureCommandsI testee = new JmolCommands();
185 AtomSpecModel ref = new AtomSpecModel();
186 ref.addRange(1, 12, 14, "A");
187 ref.addRange(1, 18, 18, "B");
188 ref.addRange(1, 22, 23, "B");
189 AtomSpecModel toAlign = new AtomSpecModel();
190 toAlign.addRange(2, 15, 17, "B");
191 toAlign.addRange(2, 20, 21, "B");
192 toAlign.addRange(2, 22, 22, "C");
193 String command = testee.superposeStructures(ref, toAlign);
194 String refSpec = "12-14:A/1.1|18:B/1.1|22-23:B/1.1";
195 String toAlignSpec = "15-17:B/2.1|20-21:B/2.1|22:C/2.1";
196 String expected = String.format(
197 "compare {2.1} {1.1} SUBSET {(*.CA | *.P) and conformation=1} ATOMS {%s}{%s} ROTATE TRANSLATE ;select %s|%s;cartoons",
198 toAlignSpec, refSpec, toAlignSpec, refSpec);
199 assertEquals(command, expected);