/**
* 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();
}
/**
* Returns a String representation of this cross-link in distance file format.
*
* @return String object holding the representation of this cross-link in distance file format.
*/
public final String toString() {
String atomId1 = AminoAcid.getAminoAcidId(preAtom) + "-" + preAtom.getName().trim();
String atomId2 = AminoAcid.getAminoAcidId(postAtom) + "-" + postAtom.getName().trim();
if (preAtom.getAlternativeLocation() != ' ') {
atomId1 += "-" + preAtom.getAlternativeLocation();
}
if (postAtom.getAlternativeLocation() != ' ') {
atomId2 += "-" + postAtom.getAlternativeLocation();
}
StringBuffer output = new StringBuffer();
int maxPeptideLength = xwalk.constants.Constants.MAX_PEPTIDE_LENGTH;
int minPeptideLength = xwalk.constants.Constants.MIN_PEPTIDE_LENGTH;
boolean outputPeptide = false;
if (preAtomPeptide != null && postAtomPeptide != null) {
outputPeptide =
preAtomPeptide.size() <= maxPeptideLength
&& preAtomPeptide.size() >= minPeptideLength
&& postAtomPeptide.size() <= maxPeptideLength
&& postAtomPeptide.size() >= minPeptideLength;
}
output.append(
this.filePath
+ "\t"
+ atomId1
+ "\t"
+ atomId2
+ "\t"
+ this.seqDist
+ "\t"
+ this.getEuclideanDistance()
+ "\t");
if (this.getSolventPathDistance() > -0.1 || this.getSolventPathDistance() < -0.9) {
output.append(this.getSolventPathDistance() + "\t");
} else {
output.append("-\t");
}
if (this.doProbability) {
output.append(this.getEuclideanDistanceProbability() + "\t");
if (this.getSolventPathDistance() > -0.1 || this.getSolventPathDistance() < -0.9) {
output.append(this.getSolventPathDistanceProbability() + "\t");
} else {
output.append("-\t");
}
} else {
output.append("-\t-\t");
}
if (outputPeptide) {
output.append(
this.preAtomPeptide.toStringOneLetterCode()
+ "-"
+ this.postAtomPeptide.toStringOneLetterCode());
} else {
output.append("-");
}
output.append(Constants.LINE_SEPERATOR);
return output.toString();
}