/*
* 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.jmol;
import jalview.api.AlignViewportI;
import jalview.api.AlignmentViewPanel;
import jalview.api.FeatureRenderer;
import jalview.api.SequenceRenderer;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.HiddenColumns;
import jalview.datamodel.SequenceI;
import jalview.renderer.seqfeatures.FeatureColourFinder;
import jalview.structure.StructureMapping;
import jalview.structure.StructureMappingcommandSet;
import jalview.structure.StructureSelectionManager;
import java.awt.Color;
import java.util.ArrayList;
import java.util.List;
/**
* Routines for generating Jmol commands for Jalview/Jmol binding another
* cruisecontrol test.
*
* @author JimP
*
*/
public class JmolCommands
{
/**
* Jmol utility which constructs the commands to colour chains by the given
* alignment
*
* @returns Object[] { Object[] { ,
*
*/
public static StructureMappingcommandSet[] getColourBySequenceCommand(
StructureSelectionManager ssm, String[] files,
SequenceI[][] sequence, SequenceRenderer sr,
AlignmentViewPanel viewPanel)
{
FeatureRenderer fr = viewPanel.getFeatureRenderer();
FeatureColourFinder finder = new FeatureColourFinder(fr);
AlignViewportI viewport = viewPanel.getAlignViewport();
HiddenColumns cs = viewport.getAlignment().getHiddenColumns();
AlignmentI al = viewport.getAlignment();
List cset = new ArrayList();
for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
{
StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]);
StringBuilder command = new StringBuilder();
StructureMappingcommandSet smc;
ArrayList str = new ArrayList();
if (mapping == null || mapping.length < 1)
{
continue;
}
for (int s = 0; s < sequence[pdbfnum].length; s++)
{
for (int sp, m = 0; m < mapping.length; m++)
{
if (mapping[m].getSequence() == sequence[pdbfnum][s]
&& (sp = al.findIndex(sequence[pdbfnum][s])) > -1)
{
int lastPos = StructureMapping.UNASSIGNED_VALUE;
SequenceI asp = al.getSequenceAt(sp);
for (int r = 0; r < asp.getLength(); r++)
{
// no mapping to gaps in sequence
if (jalview.util.Comparison.isGap(asp.getCharAt(r)))
{
continue;
}
int pos = mapping[m].getPDBResNum(asp.findPosition(r));
if (pos == lastPos)
{
continue;
}
if (pos == StructureMapping.UNASSIGNED_VALUE)
{
// terminate current colour op
if (command.length() > 0
&& command.charAt(command.length() - 1) != ';')
{
command.append(";");
}
// reset lastPos
lastPos = StructureMapping.UNASSIGNED_VALUE;
continue;
}
lastPos = pos;
Color col = sr.getResidueColour(sequence[pdbfnum][s], r,
finder);
/*
* shade hidden regions darker
*/
if (!cs.isVisible(r))
{
col = Color.GRAY;
}
// todo JAL-3152 handle 'no chain' case without errors
boolean hasChain = true || mapping[m].getChain() != " ";
String chainSpec = hasChain
? ":" + mapping[m].getChain()
: "";
String newSelcom = chainSpec + "/" + (pdbfnum + 1) + ".1" + ";color["
+ col.getRed() + "," + col.getGreen() + ","
+ col.getBlue() + "]";
if (command.length() > newSelcom.length() && command
.substring(command.length() - newSelcom.length())
.equals(newSelcom))
{
command = JmolCommands.condenseCommand(command, pos);
continue;
}
// TODO: deal with case when buffer is too large for Jmol to parse
// - execute command and flush
if (command.length() > 0
&& command.charAt(command.length() - 1) != ';')
{
command.append(";");
}
if (command.length() > 51200)
{
// add another chunk
str.add(command.toString());
command.setLength(0);
}
command.append("select " + pos);
command.append(newSelcom);
}
// break;
}
}
}
{
// add final chunk
str.add(command.toString());
command.setLength(0);
}
// Finally, add the command set ready to be returned.
cset.add(new StructureMappingcommandSet(JmolCommands.class,
files[pdbfnum], str.toArray(new String[str.size()])));
}
return cset.toArray(new StructureMappingcommandSet[cset.size()]);
}
public static StringBuilder condenseCommand(StringBuilder command, int pos)
{
// work back to last 'select'
int p = command.length(), q = p;
do
{
p -= 6;
if (p < 1)
{
p = 0;
}
;
} while ((q = command.indexOf("select", p)) == -1 && p > 0);
StringBuilder sb = new StringBuilder(command.substring(0, q + 7));
command = command.delete(0, q + 7);
String start;
if (command.indexOf("-") > -1)
{
start = command.substring(0, command.indexOf("-"));
}
else
{
start = command.substring(0, command.indexOf(":"));
}
sb.append(start + "-" + pos + command.substring(command.indexOf(":")));
return sb;
}
}