/*
* 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.FeatureRenderer;
import jalview.api.SequenceRenderer;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.SequenceI;
import jalview.structure.StructureMapping;
import jalview.structure.StructureMappingcommandSet;
import jalview.structure.StructureSelectionManager;
import java.awt.Color;
import java.util.ArrayList;
/**
* 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, FeatureRenderer fr,
AlignmentI alignment)
{
ArrayList cset = new ArrayList();
for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
{
StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]);
StringBuffer command = new StringBuffer();
StructureMappingcommandSet smc;
ArrayList str = new ArrayList();
if (mapping == null || mapping.length < 1)
{
continue;
}
int lastPos = -1;
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 = alignment.findIndex(sequence[pdbfnum][s])) > -1)
{
SequenceI asp = alignment.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 < 1 || pos == lastPos)
{
continue;
}
lastPos = pos;
Color col = sr.getResidueBoxColour(sequence[pdbfnum][s], r);
if (fr != null)
{
col = fr.findFeatureColour(col, sequence[pdbfnum][s], r);
}
String newSelcom = (mapping[m].getChain() != " " ? ":"
+ mapping[m].getChain() : "")
+ "/"
+ (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
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 StringBuffer condenseCommand(StringBuffer 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);
StringBuffer sb = new StringBuffer(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;
}
}