src/jalview/ext/jmol/JmolCommands.java

   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.jmol;
  22
  23 import jalview.api.AlignViewportI;
  24 import jalview.api.AlignmentViewPanel;
  25 import jalview.api.FeatureRenderer;
  26 import jalview.api.SequenceRenderer;
  27 import jalview.datamodel.AlignmentI;
  28 import jalview.datamodel.ColumnSelection;
  29 import jalview.datamodel.SequenceI;
  30 import jalview.renderer.seqfeatures.FeatureColourFinder;
  31 import jalview.structure.StructureMapping;
  32 import jalview.structure.StructureMappingcommandSet;
  33 import jalview.structure.StructureSelectionManager;
  34
  35 import java.awt.Color;
  36 import java.util.ArrayList;
  37 import java.util.List;
  38
  39 /**
  40  * Routines for generating Jmol commands for Jalview/Jmol binding another
  41  * cruisecontrol test.
  42  *
  43  * @author JimP
  44  *
  45  */
  46 public class JmolCommands
  47 {
  48
  49   /**
  50    * Jmol utility which constructs the commands to colour chains by the given
  51    * alignment
  52    *
  53    * @returns Object[] { Object[] { <model being coloured>,
  54    *
  55    */
  56   public static StructureMappingcommandSet[] getColourBySequenceCommand(
  57           StructureSelectionManager ssm, String[] files,
  58           SequenceI[][] sequence, SequenceRenderer sr,
  59           AlignmentViewPanel viewPanel)
  60   {
  61     FeatureRenderer fr = viewPanel.getFeatureRenderer();
  62     FeatureColourFinder finder = new FeatureColourFinder(fr);
  63     AlignViewportI viewport = viewPanel.getAlignViewport();
  64     ColumnSelection cs = viewport.getColumnSelection();
  65     AlignmentI al = viewport.getAlignment();
  66     List<StructureMappingcommandSet> cset = new ArrayList<StructureMappingcommandSet>();
  67
  68     for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
  69     {
  70       StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]);
  71       StringBuffer command = new StringBuffer();
  72       StructureMappingcommandSet smc;
  73       ArrayList<String> str = new ArrayList<String>();
  74
  75       if (mapping == null || mapping.length < 1)
  76       {
  77         continue;
  78       }
  79
  80       int lastPos = -1;
  81       for (int s = 0; s < sequence[pdbfnum].length; s++)
  82       {
  83         for (int sp, m = 0; m < mapping.length; m++)
  84         {
  85           if (mapping[m].getSequence() == sequence[pdbfnum][s]
  86                   && (sp = al.findIndex(sequence[pdbfnum][s])) > -1)
  87           {
  88             SequenceI asp = al.getSequenceAt(sp);
  89             for (int r = 0; r < asp.getLength(); r++)
  90             {
  91               // no mapping to gaps in sequence
  92               if (jalview.util.Comparison.isGap(asp.getCharAt(r)))
  93               {
  94                 continue;
  95               }
  96               int pos = mapping[m].getPDBResNum(asp.findPosition(r));
  97
  98               if (pos < 1 || pos == lastPos)
  99               {
 100                 continue;
 101               }
 102
 103               lastPos = pos;
 104
 105               Color col = sr.getResidueBoxColour(sequence[pdbfnum][s], r);
 106
 107               if (fr != null)
 108               {
 109                 col = finder
 110                         .findFeatureColour(col, sequence[pdbfnum][s], r);
 111               }
 112
 113               /*
 114                * shade hidden regions darker
 115                */
 116               if (!cs.isVisible(r))
 117               {
 118                 // col = ColorUtils.darkerThan(col);
 119                 col = Color.GRAY;
 120               }
 121
 122               String newSelcom = (mapping[m].getChain() != " " ? ":"
 123                       + mapping[m].getChain() : "")
 124                       + "/"
 125                       + (pdbfnum + 1)
 126                       + ".1"
 127                       + ";color["
 128                       + col.getRed()
 129                       + ","
 130                       + col.getGreen()
 131                       + ","
 132                       + col.getBlue() + "]";
 133               if (command.length() > newSelcom.length()
 134                       && command.substring(
 135                               command.length() - newSelcom.length())
 136                               .equals(newSelcom))
 137               {
 138                 command = JmolCommands.condenseCommand(command, pos);
 139                 continue;
 140               }
 141               // TODO: deal with case when buffer is too large for Jmol to parse
 142               // - execute command and flush
 143
 144               command.append(";");
 145               if (command.length() > 51200)
 146               {
 147                 // add another chunk
 148                 str.add(command.toString());
 149                 command.setLength(0);
 150               }
 151               command.append("select " + pos);
 152               command.append(newSelcom);
 153             }
 154             // break;
 155           }
 156         }
 157       }
 158       {
 159         // add final chunk
 160         str.add(command.toString());
 161         command.setLength(0);
 162       }
 163       // Finally, add the command set ready to be returned.
 164       cset.add(new StructureMappingcommandSet(JmolCommands.class,
 165               files[pdbfnum], str.toArray(new String[str.size()])));
 166
 167     }
 168     return cset.toArray(new StructureMappingcommandSet[cset.size()]);
 169   }
 170
 171   public static StringBuffer condenseCommand(StringBuffer command, int pos)
 172   {
 173
 174     // work back to last 'select'
 175     int p = command.length(), q = p;
 176     do
 177     {
 178       p -= 6;
 179       if (p < 1)
 180       {
 181         p = 0;
 182       }
 183       ;
 184     } while ((q = command.indexOf("select", p)) == -1 && p > 0);
 185
 186     StringBuffer sb = new StringBuffer(command.substring(0, q + 7));
 187
 188     command = command.delete(0, q + 7);
 189
 190     String start;
 191
 192     if (command.indexOf("-") > -1)
 193     {
 194       start = command.substring(0, command.indexOf("-"));
 195     }
 196     else
 197     {
 198       start = command.substring(0, command.indexOf(":"));
 199     }
 200
 201     sb.append(start + "-" + pos + command.substring(command.indexOf(":")));
 202
 203     return sb;
 204   }
 205
 206 }