-/*\r
-* Jalview - A Sequence Alignment Editor and Viewer\r
-* Copyright (C) 2005 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle\r
-*\r
-* This program is free software; you can redistribute it and/or\r
-* modify it under the terms of the GNU General Public License\r
-* as published by the Free Software Foundation; either version 2\r
-* of the License, or (at your option) any later version.\r
-*\r
-* This program is distributed in the hope that it will be useful,\r
-* but WITHOUT ANY WARRANTY; without even the implied warranty of\r
-* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\r
-* GNU General Public License for more details.\r
-*\r
-* You should have received a copy of the GNU General Public License\r
-* along with this program; if not, write to the Free Software\r
-* Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA\r
-*/\r
-\r
-package MCview;\r
-\r
-import jalview.datamodel.*;\r
-import jalview.schemes.ResidueProperties;\r
-\r
-import java.awt.*;\r
-import java.util.*;\r
-\r
-\r
-public class PDBChain {\r
-\r
- public String id;\r
- public Vector bonds = new Vector();\r
- public Vector atoms = new Vector();\r
- public Vector residues = new Vector();\r
- public int offset;\r
-\r
- public Sequence sequence;\r
- public boolean isVisible = false;\r
-\r
- public int pdbstart=0, pdbend=0, seqstart=0, seqend=0;\r
-\r
- //public DrawableSequence ds;\r
-\r
- public PDBChain(String id) {\r
- this.id = id;\r
- }\r
-\r
-\r
- public String print() {\r
- String tmp = "";\r
- for (int i=0; i < bonds.size() ;i++) {\r
- tmp = tmp + ((Bond)bonds.elementAt(i)).at1.resName + " " + ((Bond)bonds.elementAt(i)).at1.resNumber +" " + offset+ "\n";\r
- }\r
- return tmp;\r
- }\r
- public void makeCaBondList() {\r
- for (int i = 0; i < (residues.size() - 1) ; i++) {\r
- Residue tmpres = (Residue)residues.elementAt(i);\r
- Residue tmpres2 = (Residue)residues.elementAt(i+1);\r
- myAtom at1 = tmpres.findAtom("CA");\r
- myAtom at2 = tmpres2.findAtom("CA");\r
- if ((at1 != null) && (at2 != null)) {\r
- if (at1.chain.equals(at2.chain)) {\r
- makeBond(at1,at2);\r
- }\r
- }\r
- }\r
- }\r
-\r
- public void makeBond(myAtom at1, myAtom at2) {\r
- float[] start = new float[3];\r
- float[] end = new float[3];\r
-\r
- start[0] = at1.x;\r
- start[1] = at1.y;\r
- start[2] = at1.z;\r
-\r
- end[0] = at2.x;\r
- end[1] = at2.y;\r
- end[2] = at2.z;\r
-\r
- bonds.addElement(new Bond(start, end, at1,at2));\r
- }\r
-\r
- public void makeResidueList() {\r
- int count = 0;\r
- String seq = "";\r
- for (int i = 0; i < atoms.size(); i++) {\r
-\r
- myAtom tmp = (myAtom)atoms.elementAt(i);\r
- String resName = tmp.resName;\r
- int resNumber = tmp.resNumber;\r
- int res = resNumber;\r
-\r
- if (i ==0) {\r
- offset = resNumber;\r
- }\r
- Vector resAtoms = new Vector();\r
-\r
- resAtoms.addElement((myAtom)atoms.elementAt(i));\r
- i++;\r
- resNumber = ((myAtom)atoms.elementAt(i)).resNumber;\r
-\r
- //Add atoms to a vector while the residue number\r
- //remains the same\r
- while ((resNumber == res) && (i < atoms.size())) {\r
-\r
- resAtoms.addElement((myAtom)atoms.elementAt(i));\r
- i++;\r
- if (i < atoms.size()) {\r
- resNumber = ((myAtom)atoms.elementAt(i)).resNumber;\r
- } else {\r
- resNumber++;\r
- }\r
- }\r
-\r
- //We need this to keep in step with the outer for i = loop\r
- i--;\r
-\r
- //Make a new Residue object with the new atoms vector\r
- residues.addElement(new Residue(resAtoms, resNumber - 1,count));\r
- count++;\r
- Residue tmpres = (Residue)residues.lastElement();\r
- myAtom tmpat = (myAtom)tmpres.atoms.elementAt(0);\r
-\r
- // Keep totting up the sequence\r
- if (ResidueProperties.getAA3Hash().get(tmpat.resName) == null) {\r
- System.err.println("PDBReader:Null aa3Hash for " + tmpat.resName);\r
- } else {\r
- String tmpres2 =\r
- ResidueProperties.aa[((Integer)ResidueProperties.getAA3Hash().get(tmpat.resName)).intValue()];\r
- seq = seq + tmpres2;\r
- }\r
- // System.out.println(tmpat.resName + " " + tmpres2);\r
- }\r
- sequence = new Sequence("PDB_seq",seq,1,seq.length());\r
- System.out.println("PDB Sequence is :\nSequence = " + seq);\r
- System.out.println("No of residues = " +residues.size());\r
- }\r
-\r
- public void setChargeColours() {\r
- for (int i = 0; i < bonds.size(); i++) {\r
- try {\r
- Bond b = (Bond)bonds.elementAt(i);\r
-\r
- if (b.at1.resName.toUpperCase().equals("ASP") || b.at1.resName.toUpperCase().equals("GLU")) {\r
- b.startCol = Color.red;\r
- } else if (b.at1.resName.toUpperCase().equals("LYS") || b.at1.resName.toUpperCase().equals("ARG")) {\r
- b.startCol = Color.blue;\r
- } else if (b.at1.resName.toUpperCase().equals("CYS")) {\r
- b.startCol = Color.yellow;\r
- } else {\r
- int atno = ((Integer)ResidueProperties.getAA3Hash().get(b.at1.resName.toUpperCase())).intValue();\r
- b.startCol = Color.lightGray;\r
- }\r
- if (b.at2.resName.toUpperCase().equals("ASP") || b.at2.resName.toUpperCase().equals("GLU")) {\r
- b.endCol = Color.red;\r
- } else if (b.at2.resName.toUpperCase().equals("LYS") || b.at2.resName.toUpperCase().equals("ARG")) {\r
- b.endCol = Color.blue;\r
- } else if (b.at2.resName.toUpperCase().equals("CYS")) {\r
- b.endCol = Color.yellow;\r
- } else {\r
- int atno = ((Integer)ResidueProperties.getAA3Hash().get(b.at2.resName.toUpperCase())).intValue();\r
- b.endCol = Color.lightGray;\r
- }\r
- } catch (Exception e) {\r
- Bond b = (Bond)bonds.elementAt(i);\r
- b.startCol = Color.gray;\r
- b.endCol = Color.gray;\r
- }\r
- }\r
- }\r
-\r
- public void setHydrophobicityColours() {\r
- float hydmin = (float)ResidueProperties.getHydmin();\r
- float hydmax = (float)ResidueProperties.getHydmax();\r
- double[] hyd = ResidueProperties.getHyd();\r
-\r
- Hashtable AA3Hash = ResidueProperties.getAA3Hash();\r
-\r
- for (int i = 0; i < bonds.size(); i++) {\r
- try {\r
- Bond b = (Bond)bonds.elementAt(i);\r
-\r
- int atno = ((Integer)AA3Hash.get(b.at1.resName.toUpperCase())).intValue();\r
- float red = ((float)hyd[atno] - hydmin)/(hydmax - hydmin);\r
-\r
- if (red > (float)1.0) {\r
- red = (float)1.0;\r
- }\r
- if (red < (float)0.0) {\r
- red = (float)0.0;\r
- }\r
-\r
- b.startCol = new Color(red,(float)0.0,(float)1.0-red);\r
- atno = ((Integer)AA3Hash.get(b.at2.resName.toUpperCase())).intValue();\r
-\r
- red = ((float)hyd[atno] - hydmin)/(hydmax - hydmin);\r
-\r
- if (red > (float)1.0) {\r
- red = (float)1.0;\r
- }\r
- if (red < (float)0.0) {\r
- red = (float)0.0;\r
- }\r
-\r
- b.endCol = new Color(red,(float)0.2,(float)1.0-red);\r
- } catch (Exception e) {\r
- Bond b = (Bond)bonds.elementAt(i);\r
- b.startCol = Color.gray;\r
- b.endCol = Color.gray;\r
- }\r
- }\r
- }\r
-\r
-\r
- public void colourBySequence(jalview.gui.AlignViewport av, Sequence seq) {\r
-jalview.gui.SequenceRenderer sr = new jalview.gui.SequenceRenderer(av);\r
-\r
-\r
- for (int i = 0; i < bonds.size(); i++) {\r
- Bond tmp = (Bond)bonds.elementAt(i);\r
- try {\r
-\r
- if (tmp.at1.resNumber >= (offset + pdbstart - 1) && tmp.at1.resNumber <= (offset + pdbend - 1)) {\r
-\r
- int pos = seqstart + (tmp.at1.resNumber - pdbstart - offset) ;\r
- int index = seq.findIndex(pos);\r
-\r
-\r
- tmp.startCol = sr.getResidueBoxColour(av.getGlobalColourScheme(), seq, index);\r
-\r
- } else {\r
- tmp.startCol = Color.gray;\r
- }\r
-\r
- if (tmp.at2.resNumber >= (offset + pdbstart -1) && tmp.at2.resNumber <= (pdbend+offset-1)) {\r
-\r
- int pos = seqstart + (tmp.at2.resNumber - pdbstart-offset);\r
- int index = seq.findIndex(pos);\r
-\r
- tmp.endCol = sr.getResidueBoxColour(av.getGlobalColourScheme(), seq, index);\r
-\r
- } else {\r
- tmp.endCol = Color.gray;\r
- }\r
- } catch (Exception e) {\r
- tmp.startCol = Color.lightGray;\r
- tmp.endCol = Color.lightGray;\r
- }\r
- }\r
- }\r
-\r
- public void setChainColours() {\r
- for (int i = 0; i < bonds.size(); i++) {\r
- Bond tmp = (Bond)bonds.elementAt(i);\r
- try {\r
- tmp.startCol = (Color) ResidueProperties.getChainColours().get(id);\r
- tmp.endCol = (Color) ResidueProperties.getChainColours().get(id);\r
- } catch (Exception e) {\r
- tmp.startCol = Color.lightGray;\r
- tmp.endCol = Color.lightGray;\r
- }\r
- }\r
- }\r
-}\r
-\r
-\r
+/*
+ * Jalview - A Sequence Alignment Editor and Viewer (Version 2.9)
+ * Copyright (C) 2015 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 <http://www.gnu.org/licenses/>.
+ * The Jalview Authors are detailed in the 'AUTHORS' file.
+ */
+package MCview;
+
+import jalview.analysis.AlignSeq;
+import jalview.datamodel.AlignmentAnnotation;
+import jalview.datamodel.Annotation;
+import jalview.datamodel.Mapping;
+import jalview.datamodel.Sequence;
+import jalview.datamodel.SequenceFeature;
+import jalview.datamodel.SequenceI;
+import jalview.schemes.ColourSchemeI;
+import jalview.schemes.ResidueProperties;
+import jalview.structure.StructureMapping;
+
+import java.awt.Color;
+import java.util.List;
+import java.util.Vector;
+
+public class PDBChain
+{
+ /**
+ * SequenceFeature group for PDB File features added to sequences
+ */
+ private static final String PDBFILEFEATURE = "PDBFile";
+
+ private static final String IEASTATUS = "IEA:jalview";
+
+ public String id;
+
+ public Vector<Bond> bonds = new Vector<Bond>();
+
+ public Vector<Atom> atoms = new Vector<Atom>();
+
+ public Vector<Residue> residues = new Vector<Residue>();
+
+ public int offset;
+
+ /**
+ * sequence is the sequence extracted by the chain parsing code
+ */
+ public SequenceI sequence;
+
+ /**
+ * shadow is the sequence created by any other parsing processes (e.g. Jmol,
+ * RNAview)
+ */
+ public SequenceI shadow = null;
+
+ public boolean isNa = false;
+
+ public boolean isVisible = true;
+
+ public int pdbstart = 0;
+
+ public int pdbend = 0;
+
+ public int seqstart = 0;
+
+ public int seqend = 0;
+
+ public String pdbid = "";
+
+ public PDBChain(String pdbid, String id)
+ {
+ this.pdbid = pdbid.toLowerCase();
+ this.id = id;
+ }
+
+ /**
+ * character used to write newlines
+ */
+ protected String newline = System.getProperty("line.separator");
+
+ public Mapping shadowMap;
+
+ public void setNewlineString(String nl)
+ {
+ newline = nl;
+ }
+
+ public String getNewlineString()
+ {
+ return newline;
+ }
+
+ public String print()
+ {
+ StringBuilder tmp = new StringBuilder(256);
+
+ for (Bond b : bonds)
+ {
+ tmp.append(b.at1.resName).append(" ").append(b.at1.resNumber)
+ .append(" ").append(offset).append(newline);
+ }
+
+ return tmp.toString();
+ }
+
+ /**
+ * Annotate the residues with their corresponding positions in s1 using the
+ * alignment in as NOTE: This clears all atom.alignmentMapping values on the
+ * structure.
+ *
+ * @param as
+ * @param s1
+ */
+ public void makeExactMapping(AlignSeq as, SequenceI s1)
+ {
+ int pdbpos = as.getSeq2Start() - 2;
+ int alignpos = s1.getStart() + as.getSeq1Start() - 3;
+ // first clear out any old alignmentMapping values:
+ for (Atom atom : atoms)
+ {
+ atom.alignmentMapping = -1;
+ }
+ // and now trace the alignment onto the atom set.
+ for (int i = 0; i < as.astr1.length(); i++)
+ {
+ if (as.astr1.charAt(i) != '-')
+ {
+ alignpos++;
+ }
+
+ if (as.astr2.charAt(i) != '-')
+ {
+ pdbpos++;
+ }
+
+ if (as.astr1.charAt(i) == as.astr2.charAt(i))
+ {
+ Residue res = residues.elementAt(pdbpos);
+ for (Atom atom : res.atoms)
+ {
+ atom.alignmentMapping = alignpos;
+ }
+ }
+ }
+ }
+
+ /**
+ * copy over the RESNUM seqfeatures from the internal chain sequence to the
+ * mapped sequence
+ *
+ * @param seq
+ * @param status
+ * The Status of the transferred annotation
+ * @return the features added to sq (or its dataset)
+ */
+ public SequenceFeature[] transferRESNUMFeatures(SequenceI seq,
+ String status)
+ {
+ SequenceI sq = seq;
+ while (sq != null && sq.getDatasetSequence() != null)
+ {
+ sq = sq.getDatasetSequence();
+ if (sq == sequence)
+ {
+ return null;
+ }
+ }
+ /**
+ * Remove any existing features for this chain if they exist ?
+ * SequenceFeature[] seqsfeatures=seq.getSequenceFeatures(); int
+ * totfeat=seqsfeatures.length; // Remove any features for this exact chain
+ * ? for (int i=0; i<seqsfeatures.length; i++) { }
+ */
+ if (status == null)
+ {
+ status = PDBChain.IEASTATUS;
+ }
+ SequenceFeature[] features = sequence.getSequenceFeatures();
+ for (int i = 0; i < features.length; i++)
+ {
+ if (features[i].getFeatureGroup().equals(pdbid))
+ {
+ SequenceFeature tx = new SequenceFeature(features[i]);
+ tx.setBegin(1 + residues.elementAt(tx.getBegin() - offset).atoms
+ .elementAt(0).alignmentMapping);
+ tx.setEnd(1 + residues.elementAt(tx.getEnd() - offset).atoms
+ .elementAt(0).alignmentMapping);
+ tx.setStatus(status
+ + ((tx.getStatus() == null || tx.getStatus().length() == 0) ? ""
+ : ":" + tx.getStatus()));
+ if (tx.begin != 0 && tx.end != 0)
+ {
+ sq.addSequenceFeature(tx);
+ }
+ }
+ }
+ return features;
+ }
+
+ /**
+ * Traverses the list of residues and constructs bonds where CA-to-CA atoms or
+ * P-to-P atoms are found. Also sets the 'isNa' flag if more than 99% of
+ * residues contain a P not a CA.
+ */
+ public void makeCaBondList()
+ {
+ boolean na = false;
+ int numNa = 0;
+ for (int i = 0; i < (residues.size() - 1); i++)
+ {
+ Residue tmpres = residues.elementAt(i);
+ Residue tmpres2 = residues.elementAt(i + 1);
+ Atom at1 = tmpres.findAtom("CA");
+ Atom at2 = tmpres2.findAtom("CA");
+ na = false;
+ if ((at1 == null) && (at2 == null))
+ {
+ na = true;
+ at1 = tmpres.findAtom("P");
+ at2 = tmpres2.findAtom("P");
+ }
+ if ((at1 != null) && (at2 != null))
+ {
+ if (at1.chain.equals(at2.chain))
+ {
+ if (na)
+ {
+ numNa++;
+ }
+ makeBond(at1, at2);
+ }
+ }
+ else
+ {
+ System.out.println("not found " + i);
+ }
+ }
+
+ /*
+ * If > 99% 'P', flag as nucleotide; note the count doesn't include the last
+ * residue
+ */
+ if (residues.size() > 0 && (numNa / (residues.size() - 1) > 0.99))
+ {
+ isNa = true;
+ }
+ }
+
+ /**
+ * Construct a bond from atom1 to atom2 and add it to the list of bonds for
+ * this chain
+ *
+ * @param at1
+ * @param at2
+ */
+ public void makeBond(Atom at1, Atom at2)
+ {
+ bonds.addElement(new Bond(at1, at2));
+ }
+
+ /**
+ * Traverses the list of atoms and
+ * <ul>
+ * <li>constructs a list of Residues, each containing all the atoms that share
+ * the same residue number</li>
+ * <li>adds a RESNUM sequence feature for each position</li>
+ * <li>creates the sequence string</li>
+ * <li>determines if nucleotide</li>
+ * <li>saves the residue number of the first atom as 'offset'</li>
+ * <li>adds temp factor annotation if the flag is set to do so</li>
+ * </ul>
+ *
+ * @param visibleChainAnnotation
+ */
+ public void makeResidueList(boolean visibleChainAnnotation)
+ {
+ int count = 0;
+ Object symbol;
+ boolean deoxyn = false;
+ boolean nucleotide = false;
+ StringBuilder seq = new StringBuilder(256);
+ Vector<SequenceFeature> resFeatures = new Vector<SequenceFeature>();
+ Vector<Annotation> resAnnotation = new Vector<Annotation>();
+ int i, iSize = atoms.size() - 1;
+ int resNumber = -1;
+ for (i = 0; i <= iSize; i++)
+ {
+ Atom tmp = atoms.elementAt(i);
+ resNumber = tmp.resNumber;
+ int res = resNumber;
+
+ if (i == 0)
+ {
+ offset = resNumber;
+ }
+
+ Vector<Atom> resAtoms = new Vector<Atom>();
+ // Add atoms to a vector while the residue number
+ // remains the same as the first atom's resNumber (res)
+ while ((resNumber == res) && (i < atoms.size()))
+ {
+ resAtoms.add(atoms.elementAt(i));
+ i++;
+
+ if (i < atoms.size())
+ {
+ resNumber = atoms.elementAt(i).resNumber;
+ }
+ else
+ {
+ resNumber++;
+ }
+ }
+
+ // We need this to keep in step with the outer for i = loop
+ i--;
+
+ // Make a new Residue object with the new atoms vector
+ residues.addElement(new Residue(resAtoms, resNumber - 1, count));
+
+ Residue tmpres = residues.lastElement();
+ Atom tmpat = tmpres.atoms.get(0);
+ // Make A new SequenceFeature for the current residue numbering
+ SequenceFeature sf = new SequenceFeature("RESNUM", tmpat.resName
+ + ":" + tmpat.resNumIns + " " + pdbid + id, "", offset
+ + count, offset + count, pdbid);
+ // MCview.PDBChain.PDBFILEFEATURE);
+ resFeatures.addElement(sf);
+ resAnnotation.addElement(new Annotation(tmpat.tfactor));
+ // Keep totting up the sequence
+ if ((symbol = ResidueProperties.getAA3Hash().get(tmpat.resName)) == null)
+ {
+ String nucname = tmpat.resName.trim();
+ // use the aaIndex rather than call 'toLower' - which would take a bit
+ // more time.
+ deoxyn = nucname.length() == 2
+ && ResidueProperties.aaIndex[nucname.charAt(0)] == ResidueProperties.aaIndex['D'];
+ if (tmpat.name.equalsIgnoreCase("CA")
+ || ResidueProperties.nucleotideIndex[nucname
+ .charAt((deoxyn ? 1 : 0))] == -1)
+ {
+ seq.append("X");
+ // System.err.println("PDBReader:Null aa3Hash for " +
+ // tmpat.resName);
+ }
+ else
+ {
+ // nucleotide flag
+ nucleotide = true;
+ seq.append(nucname.charAt((deoxyn ? 1 : 0)));
+ }
+ }
+ else
+ {
+ if (nucleotide)
+ {
+ System.err
+ .println("Warning: mixed nucleotide and amino acid chain.. its gonna do bad things to you!");
+ }
+ seq.append(ResidueProperties.aa[((Integer) symbol).intValue()]);
+ }
+ count++;
+ }
+
+ if (id.length() < 1)
+ {
+ id = " ";
+ }
+ isNa = nucleotide;
+ sequence = new Sequence(id, seq.toString(), offset, resNumber - 1); // Note:
+ // resNumber-offset
+ // ~=
+ // seq.size()
+ // Add normalised feature scores to RESNUM indicating start/end of sequence
+ // sf.setScore(offset+count);
+
+ // System.out.println("PDB Sequence is :\nSequence = " + seq);
+ // System.out.println("No of residues = " + residues.size());
+ for (i = 0, iSize = resFeatures.size(); i < iSize; i++)
+ {
+ sequence.addSequenceFeature(resFeatures.elementAt(i));
+ resFeatures.setElementAt(null, i);
+ }
+ if (visibleChainAnnotation)
+ {
+ Annotation[] annots = new Annotation[resAnnotation.size()];
+ float max = 0;
+ for (i = 0, iSize = annots.length; i < iSize; i++)
+ {
+ annots[i] = resAnnotation.elementAt(i);
+ if (annots[i].value > max)
+ {
+ max = annots[i].value;
+ }
+ resAnnotation.setElementAt(null, i);
+ }
+
+ AlignmentAnnotation tfactorann = new AlignmentAnnotation(
+ "Temperature Factor", "Temperature Factor for " + pdbid + id,
+ annots, 0, max, AlignmentAnnotation.LINE_GRAPH);
+ tfactorann.setSequenceRef(sequence);
+ sequence.addAlignmentAnnotation(tfactorann);
+ }
+ }
+
+ /**
+ * Colour start/end of bonds by charge
+ * <ul>
+ * <li>ASP and GLU red</li>
+ * <li>LYS and ARG blue</li>
+ * <li>CYS yellow</li>
+ * <li>others light gray</li>
+ * </ul>
+ */
+ public void setChargeColours()
+ {
+ for (Bond b : bonds)
+ {
+ if (b.at1 != null && b.at2 != null)
+ {
+ b.startCol = getChargeColour(b.at1.resName);
+ b.endCol = getChargeColour(b.at2.resName);
+ }
+ else
+ {
+ b.startCol = Color.gray;
+ b.endCol = Color.gray;
+ }
+ }
+ }
+
+ public static Color getChargeColour(String resName)
+ {
+ Color result = Color.lightGray;
+ if ("ASP".equals(resName) || "GLU".equals(resName))
+ {
+ result = Color.red;
+ }
+ else if ("LYS".equals(resName) || "ARG".equals(resName))
+ {
+ result = Color.blue;
+ }
+ else if ("CYS".equals(resName))
+ {
+ result = Color.yellow;
+ }
+ return result;
+ }
+
+ /**
+ * Sets the start/end colours of bonds to those of the start/end atoms
+ * according to the specified colour scheme. Note: currently only works for
+ * peptide residues.
+ *
+ * @param cs
+ */
+ public void setChainColours(ColourSchemeI cs)
+ {
+ int index;
+ for (Bond b : bonds)
+ {
+ try
+ {
+ index = ResidueProperties.aa3Hash.get(b.at1.resName).intValue();
+ b.startCol = cs.findColour(ResidueProperties.aa[index].charAt(0));
+
+ index = ResidueProperties.aa3Hash.get(b.at2.resName).intValue();
+ b.endCol = cs.findColour(ResidueProperties.aa[index].charAt(0));
+
+ } catch (Exception e)
+ {
+ b.startCol = Color.gray;
+ b.endCol = Color.gray;
+ }
+ }
+ }
+
+ public void setChainColours(Color col)
+ {
+ for (Bond b : bonds)
+ {
+ b.startCol = col;
+ b.endCol = col;
+ }
+ }
+
+ /**
+ * copy any sequence annotation onto the sequence mapped using the provided
+ * StructureMapping
+ *
+ * @param mapping
+ * - positional mapping between destination sequence and pdb resnum
+ * @param sqmpping
+ * - mapping between destination sequence and local chain
+ */
+ public void transferResidueAnnotation(StructureMapping mapping,
+ jalview.datamodel.Mapping sqmpping)
+ {
+ SequenceI sq = mapping.getSequence();
+ SequenceI dsq = sq;
+ if (sq != null)
+ {
+ while (dsq.getDatasetSequence() != null)
+ {
+ dsq = dsq.getDatasetSequence();
+ }
+ // any annotation will be transferred onto the dataset sequence
+
+ if (shadow != null && shadow.getAnnotation() != null)
+ {
+
+ for (AlignmentAnnotation ana : shadow.getAnnotation())
+ {
+ List<AlignmentAnnotation> transfer = sq.getAlignmentAnnotations(
+ ana.getCalcId(), ana.label);
+ if (transfer == null || transfer.size() == 0)
+ {
+ ana = new AlignmentAnnotation(ana);
+ ana.liftOver(sequence, shadowMap);
+ ana.liftOver(dsq, sqmpping);
+ dsq.addAlignmentAnnotation(ana);
+ }
+ else
+ {
+ continue;
+ }
+ }
+ }
+ else
+ {
+ if (sequence != null && sequence.getAnnotation() != null)
+ {
+ for (AlignmentAnnotation ana : sequence.getAnnotation())
+ {
+ List<AlignmentAnnotation> transfer = sq
+ .getAlignmentAnnotations(ana.getCalcId(), ana.label);
+ if (transfer == null || transfer.size() == 0)
+ {
+ ana = new AlignmentAnnotation(ana);
+ ana.liftOver(dsq, sqmpping);
+ // mapping.transfer(ana);
+ }
+ else
+ {
+ continue;
+ }
+ }
+ }
+ }
+ if (false)
+ {
+ // Useful for debugging mappings - adds annotation for mapped position
+ float min = -1, max = 0;
+ Annotation[] an = new Annotation[sq.getEnd() - sq.getStart() + 1];
+ for (int i = sq.getStart(), j = sq.getEnd(), k = 0; i <= j; i++, k++)
+ {
+ int prn = mapping.getPDBResNum(k + 1);
+
+ an[k] = new Annotation(prn);
+ if (min == -1)
+ {
+ min = k;
+ max = k;
+ }
+ else
+ {
+ if (min > k)
+ {
+ min = k;
+ }
+ else if (max < k)
+ {
+ max = k;
+ }
+ }
+ }
+ sq.addAlignmentAnnotation(new AlignmentAnnotation("PDB.RESNUM",
+ "PDB Residue Numbering for " + this.pdbid + ":" + this.id,
+ an, min, max, AlignmentAnnotation.LINE_GRAPH));
+ }
+ }
+ }
+}
git://source.jalview.org / jalview.git / blobdiff