2 * Jalview - A Sequence Alignment Editor and Viewer (Version 2.8.2)
3 * Copyright (C) 2014 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 jalview.api.FeatureRenderer;
24 import jalview.api.SequenceRenderer;
25 import jalview.datamodel.AlignmentI;
26 import jalview.datamodel.SequenceI;
27 import jalview.structure.StructureMapping;
28 import jalview.structure.StructureMappingcommandSet;
29 import jalview.structure.StructureSelectionManager;
31 import java.awt.Color;
32 import java.util.ArrayList;
33 import java.util.LinkedHashMap;
37 * Routines for generating Chimera commands for Jalview/Chimera binding
42 public class ChimeraCommands
46 * utility to construct the commands to colour chains by the given alignment
47 * for passing to Chimera
49 * @returns Object[] { Object[] { <model being coloured>,
52 public static StructureMappingcommandSet[] getColourBySequenceCommand(
53 StructureSelectionManager ssm, String[] files,
54 SequenceI[][] sequence, SequenceRenderer sr, FeatureRenderer fr,
58 ArrayList<StructureMappingcommandSet> cset = new ArrayList<StructureMappingcommandSet>();
61 * Map of { colour, positionSpecs}
63 Map<String, StringBuilder> colranges = new LinkedHashMap<String, StringBuilder>();
64 for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
66 StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]);
68 if (mapping == null || mapping.length < 1)
73 int startPos = -1, lastPos = -1, startModel = -1, lastModel = -1;
74 String lastChain = "";
76 for (int s = 0; s < sequence[pdbfnum].length; s++)
78 for (int sp, m = 0; m < mapping.length; m++)
80 if (mapping[m].getSequence() == sequence[pdbfnum][s]
81 && (sp = alignment.findIndex(sequence[pdbfnum][s])) > -1)
83 SequenceI asp = alignment.getSequenceAt(sp);
84 for (int r = 0; r < asp.getLength(); r++)
86 // no mapping to gaps in sequence
87 if (jalview.util.Comparison.isGap(asp.getCharAt(r)))
91 int pos = mapping[m].getPDBResNum(asp.findPosition(r));
93 if (pos < 1 || pos == lastPos)
98 Color col = sr.getResidueBoxColour(sequence[pdbfnum][s], r);
102 col = fr.findFeatureColour(col, sequence[pdbfnum][s], r);
104 if (lastCol != col || lastPos + 1 != pos
105 || pdbfnum != lastModel
106 || !mapping[m].getChain().equals(lastChain))
110 addColourRange(colranges, lastCol,startModel,startPos,lastPos,lastChain);
114 startModel = pdbfnum;
119 lastChain = mapping[m].getChain();
121 // final colour range
124 addColourRange(colranges, lastCol,startModel,startPos,lastPos,lastChain);
130 // Finally, add the command set ready to be returned.
131 StringBuilder coms = new StringBuilder(256);
132 for (String cr:colranges.keySet())
134 coms.append("color #"+cr+" "+colranges.get(cr)+";");
136 cset.add(new StructureMappingcommandSet(ChimeraCommands.class,
137 files[pdbfnum], new String[] { coms.toString() }));
139 return cset.toArray(new StructureMappingcommandSet[cset.size()]);
143 * Helper method to record a range of positions of the same colour.
152 private static void addColourRange(Map<String, StringBuilder> colranges,
153 Color colour, int model,
154 int startPos, int endPos, String chain)
156 String colstring = ((colour.getRed()< 16) ? "0":"")+Integer.toHexString(colour.getRed())
157 + ((colour.getGreen()< 16) ? "0":"")+Integer.toHexString(colour.getGreen())
158 + ((colour.getBlue()< 16) ? "0":"")+Integer.toHexString(colour.getBlue());
159 StringBuilder currange = colranges.get(colstring);
160 if (currange == null)
162 colranges.put(colstring, currange = new StringBuilder(256));
164 if (currange.length() > 0)
166 currange.append("|");
168 currange.append("#" + model + ":" + ((startPos==endPos) ? startPos : startPos + "-"
169 + endPos) + "." + chain);