/**
* Writes a the shortest paths of a list of virtual cross-links into a PDB formated file.
*
* @param pathFileName - String object holding the path to the PDB file to be written.
* @param crossLinkList - List of cross-link objects holding each the the shortest path
*/
public final void writeSASDpdbFile(final String pathFileName, final CrossLinkList crossLinkList) {
StringBuffer content = new StringBuffer();
for (CrossLink crossLink : crossLinkList) {
if (crossLink.getPath() != null) {
Atom atom1 = crossLink.getPreAtom();
Atom atom2 = crossLink.getPostAtom();
String distName =
crossLink.getIndex()
+ "_"
+ this.decFormat.format(crossLink.getSolventPathDistance())
+ "_"
+ atom1.getResidueName().trim()
+ ""
+ atom1.getResidueNumber()
+ ""
+ atom1.getChainId()
+ "-"
+ atom2.getResidueName().trim()
+ ""
+ atom2.getResidueNumber()
+ ""
+ atom2.getChainId()
+ "_solventPath";
content.append("HEADER " + distName + Constants.LINE_SEPERATOR);
content.append(crossLink.getPath().toString(crossLink.getIndex()));
content.append("END" + Constants.LINE_SEPERATOR);
}
}
WriteFile file = new WriteFile();
file.setFile(pathFileName);
file.write(content.toString());
}
/**
* Returns a string representation of the PyMol commands to name and place dashes between
* cross-linked amino acids.
*
* @param crossLinkList - CrossLinkList object holding all cross-links found for a protein
* complex.
* @return String object with PyMol commands.
*/
private String getEuclideanDistancePyMolCommands(final CrossLinkList crossLinkList) {
StringBuffer output = new StringBuffer();
String infile = CrossLinkParameter.getParameter(Parameter.INFILE_PATH);
String nl = Constants.LINE_SEPERATOR;
String infileWithoutExtension =
new File(infile).getName().substring(0, new File(infile).getName().lastIndexOf('.'));
for (CrossLink crossLink : crossLinkList) {
Atom atom1 = crossLink.getPreAtom();
Atom atom2 = crossLink.getPostAtom();
if (atom1.getChainId() != '_') {
output.append(
"create chain"
+ atom1.getChainId()
+ ", chain "
+ atom1.getChainId()
+ " and "
+ infileWithoutExtension
+ nl);
}
if (atom2.getChainId() != '_') {
output.append(
"create chain"
+ atom2.getChainId()
+ ", chain "
+ atom2.getChainId()
+ " and "
+ infileWithoutExtension
+ nl);
}
String selection1 =
"resn "
+ atom1.getResidueName().trim()
+ " and resi "
+ atom1.getResidueNumber()
+ " and chain "
+ atom1.getChainId()
+ " and name "
+ atom1.getName().trim()
+ " and "
+ infileWithoutExtension;
if (atom1.getAlternativeLocation() != ' ') {
selection1 += " and alt " + atom1.getAlternativeLocation();
}
String selection2 =
"resn "
+ atom2.getResidueName().trim()
+ " and resi "
+ atom2.getResidueNumber()
+ " and chain "
+ atom2.getChainId()
+ " and name "
+ atom1.getName().trim()
+ " and "
+ infileWithoutExtension;
if (atom2.getAlternativeLocation() != ' ') {
selection2 += " and alt " + atom2.getAlternativeLocation();
}
String distName = crossLink.getIndex() + "_";
if (Boolean.parseBoolean(
CrossLinkParameter.getParameter(Parameter.DO_SOLVENT_PATH_DISTANCE))) {
distName += this.decFormat.format(crossLink.getSolventPathDistance()) + "_";
} else {
distName += this.decFormat.format(crossLink.getEuclideanDistance()) + "_";
}
distName +=
atom1.getResidueName().trim()
+ ""
+ atom1.getResidueNumber()
+ ""
+ atom1.getChainId()
+ atom1.getName().trim();
if (atom1.getAlternativeLocation() != ' ') {
distName += atom1.getAlternativeLocation();
}
distName +=
"-"
+ atom2.getResidueName().trim()
+ ""
+ atom2.getResidueNumber()
+ ""
+ atom2.getChainId()
+ atom2.getName().trim();
if (atom2.getAlternativeLocation() != ' ') {
distName += atom2.getAlternativeLocation();
}
output.append("select pk1, " + selection1 + nl);
output.append("select pk2, " + selection2 + nl);
output.append("show spheres, pk1" + nl);
output.append("show spheres, pk2" + nl);
output.append("distance \"" + distName + "\"" + nl);
// output.append("cmd.color(\"red\", \"" + distName + "\")" + nl);
}
output.append("delete pk1" + nl);
output.append("delete pk2" + nl);
return output.toString();
}