/*
* 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.gui;
import java.util.ArrayList;
import java.util.HashMap;
import java.util.List;
import java.util.Map;
import jalview.api.AlignmentViewPanel;
import jalview.bin.Console;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.SequenceI;
import jalview.ext.pymol.PymolCommands;
import jalview.ext.pymol.PymolManager;
import jalview.gui.StructureViewer.ViewerType;
import jalview.structure.AtomSpec;
import jalview.structure.AtomSpecModel;
import jalview.structure.StructureCommand;
import jalview.structure.StructureCommandI;
import jalview.structure.StructureSelectionManager;
import jalview.structures.models.AAStructureBindingModel;
public class PymolBindingModel extends AAStructureBindingModel
{
/*
* format for labels shown on structures when mousing over sequence;
* see https://pymolwiki.org/index.php/Label#examples
* left not final so customisable e.g. with a Groovy script
*/
private static String LABEL_FORMAT = "\"%s %s\" % (resn,resi)";
private PymolManager pymolManager;
/*
* full paths to structure files opened in PyMOL
*/
List structureFiles = new ArrayList<>();
/*
* lookup from file path to PyMOL object name
*/
Map pymolObjects = new HashMap<>();
private String lastLabelSpec;
/**
* Constructor
*
* @param viewer
* @param ssm
* @param pdbentry
* @param sequenceIs
*/
public PymolBindingModel(StructureViewerBase viewer,
StructureSelectionManager ssm, PDBEntry[] pdbentry,
SequenceI[][] sequenceIs)
{
super(ssm, pdbentry, sequenceIs, null);
pymolManager = new PymolManager();
setStructureCommands(new PymolCommands());
setViewer(viewer);
}
@Override
public String[] getStructureFiles()
{
return structureFiles.toArray(new String[structureFiles.size()]);
}
@Override
public void highlightAtoms(List atoms)
{
/*
* https://pymolwiki.org/index.php/indicate#examples
*/
StringBuilder sb = new StringBuilder();
for (AtomSpec atom : atoms)
{
// todo promote to StructureCommandsI.showLabel()
String modelId = getModelIdForFile(atom.getPdbFile());
sb.append(String.format(" %s//%s/%d/*", modelId, atom.getChain(),
atom.getPdbResNum()));
}
String labelSpec = sb.toString();
if (labelSpec.equals(lastLabelSpec))
{
return;
}
StructureCommandI command = new StructureCommand("indicate", labelSpec);
executeCommand(command, false);
lastLabelSpec = labelSpec;
}
@Override
public SequenceRenderer getSequenceRenderer(AlignmentViewPanel avp)
{
return new SequenceRenderer(avp.getAlignViewport());
}
@Override
protected List executeCommand(StructureCommandI command,
boolean getReply)
{
// jalview.bin.Console.outPrintln(command.toString()); // debug
return pymolManager.sendCommand(command, getReply);
}
@Override
protected String getModelIdForFile(String file)
{
return pymolObjects.containsKey(file) ? pymolObjects.get(file) : "";
}
@Override
protected ViewerType getViewerType()
{
return ViewerType.PYMOL;
}
@Override
public boolean isViewerRunning()
{
return pymolManager != null && pymolManager.isPymolLaunched();
}
@Override
public void closeViewer(boolean closePymol)
{
super.closeViewer(closePymol);
pymolManager = null;
}
public boolean launchPymol()
{
if (pymolManager.isPymolLaunched())
{
return true;
}
Process pymol = pymolManager.launchPymol();
if (pymol != null)
{
// start listening for PyMOL selections - how??
startExternalViewerMonitor(pymol);
}
else
{
Console.error("Failed to launch PyMOL!");
}
return pymol != null;
}
public void openFile(PDBEntry pe)
{
// todo : check not already open, remap / rename, etc
String file = pe.getFile();
StructureCommandI cmd = getCommandGenerator().loadFile(file);
/*
* a second parameter sets the pdbid as the loaded PyMOL object name
*/
String pdbId = pe.getId();
try
{
String safePDBId = java.net.URLEncoder.encode(pdbId, "UTF-8");
pdbId = safePDBId.replace('%', '_');
pdbId = pdbId.replace("-", "__");
char fc = pdbId.charAt(0);
// put an 's' before any numerics
if (fc >= '0' && fc <= '9')
{
pdbId = 's' + pdbId;
}
// pdbId.replace('-', 0)
} catch (Exception x)
{
Console.error("Unxpected encoding exception for '" + pdbId + "'", x);
}
cmd.addParameter(pdbId);
executeCommand(cmd, false);
pymolObjects.put(file, pdbId);
if (!structureFiles.contains(file))
{
structureFiles.add(file);
}
if (getSsm() != null)
{
getSsm().addStructureViewerListener(this);
}
}
@Override
protected String getModelId(int pdbfnum, String file)
{
return file;
}
/**
* Returns the file extension to use for a saved viewer session file (.pse)
*
* @return
* @see https://pymolwiki.org/index.php/Save
*/
@Override
public String getSessionFileExtension()
{
return ".pse";
}
@Override
public String getHelpURL()
{
return "https://pymolwiki.org/";
}
/**
* Constructs and sends commands to set atom properties for visible Jalview
* features on residues mapped to structure
*
* @param avp
* @return
*/
public int sendFeaturesToViewer(AlignmentViewPanel avp)
{
// todo pull up this and JalviewChimeraBinding variant
Map> featureValues = buildFeaturesMap(
avp);
List commands = getCommandGenerator()
.setAttributes(featureValues);
executeCommands(commands, false, null);
return commands.size();
}
}