org.biojava.nbio.structure.symmetry.utils.SymmetryTools Maven / Gradle / Ivy
/*
* BioJava development code
*
* This code may be freely distributed and modified under the
* terms of the GNU Lesser General Public Licence. This should
* be distributed with the code. If you do not have a copy,
* see:
*
* http://www.gnu.org/copyleft/lesser.html
*
* Copyright for this code is held jointly by the individual
* authors. These should be listed in @author doc comments.
*
* For more information on the BioJava project and its aims,
* or to join the biojava-l mailing list, visit the home page
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package org.biojava.nbio.structure.symmetry.utils;
import java.util.ArrayList;
import java.util.Arrays;
import java.util.Collections;
import java.util.List;
import java.util.Set;
import java.util.TreeSet;
import java.util.stream.Collectors;
import javax.vecmath.Matrix4d;
import org.biojava.nbio.structure.Atom;
import org.biojava.nbio.structure.Calc;
import org.biojava.nbio.structure.Chain;
import org.biojava.nbio.structure.Group;
import org.biojava.nbio.structure.GroupType;
import org.biojava.nbio.structure.Structure;
import org.biojava.nbio.structure.StructureException;
import org.biojava.nbio.structure.StructureIdentifier;
import org.biojava.nbio.structure.StructureImpl;
import org.biojava.nbio.structure.StructureTools;
import org.biojava.nbio.structure.align.ce.CECalculator;
import org.biojava.nbio.structure.align.helper.AlignUtils;
import org.biojava.nbio.structure.align.model.AFPChain;
import org.biojava.nbio.structure.align.multiple.Block;
import org.biojava.nbio.structure.align.multiple.BlockImpl;
import org.biojava.nbio.structure.align.multiple.BlockSet;
import org.biojava.nbio.structure.align.multiple.BlockSetImpl;
import org.biojava.nbio.structure.align.multiple.MultipleAlignment;
import org.biojava.nbio.structure.align.multiple.MultipleAlignmentEnsemble;
import org.biojava.nbio.structure.align.multiple.MultipleAlignmentEnsembleImpl;
import org.biojava.nbio.structure.align.multiple.MultipleAlignmentImpl;
import org.biojava.nbio.structure.align.multiple.util.CoreSuperimposer;
import org.biojava.nbio.structure.align.multiple.util.MultipleAlignmentScorer;
import org.biojava.nbio.structure.align.multiple.util.MultipleSuperimposer;
import org.biojava.nbio.structure.cluster.Subunit;
import org.biojava.nbio.structure.cluster.SubunitClustererMethod;
import org.biojava.nbio.structure.cluster.SubunitClustererParameters;
import org.biojava.nbio.structure.geometry.SuperPositions;
import org.biojava.nbio.structure.jama.Matrix;
import org.biojava.nbio.structure.symmetry.core.QuatSymmetryDetector;
import org.biojava.nbio.structure.symmetry.core.QuatSymmetryParameters;
import org.biojava.nbio.structure.symmetry.core.QuatSymmetryResults;
import org.biojava.nbio.structure.symmetry.internal.CeSymmResult;
import org.biojava.nbio.structure.symmetry.internal.SymmetryAxes;
import org.jgrapht.Graph;
import org.jgrapht.graph.DefaultEdge;
import org.jgrapht.graph.SimpleGraph;
import org.slf4j.Logger;
import org.slf4j.LoggerFactory;
/**
* Utility methods for symmetry (quaternary and internal) detection and result
* manipulation.
*
* @author Spencer Bliven
* @author Aleix Lafita
* @author Peter Rose
*
*/
public class SymmetryTools {
private static final Logger logger = LoggerFactory
.getLogger(SymmetryTools.class);
/** Prevent instantiation. */
private SymmetryTools() {
}
/**
* Returns the "reset value" for graying out the main diagonal. If we're
* blanking out the main diagonal, this value is always Integer.MIN_VALUE.
*
* This is possible if {@code gradientPolyCoeff = Integer.MIN_VALUE} and
* {@code gradientExpCoeff = 0}.
*
* @param unpenalizedScore
* @param nResFromMainDiag
* @param gradientPolyCoeff
* @param gradientExpCoeff
* @return
*/
private static double getResetVal(double unpenalizedScore,
double nResFromMainDiag, double[] gradientPolyCoeff,
double gradientExpCoeff) {
if (Double.isNaN(unpenalizedScore))
return 0; // what else?
// We can actually return a positive value if this is high enough
double updateVal = unpenalizedScore;
updateVal -= gradientExpCoeff * Math.pow(Math.E, -nResFromMainDiag);
for (int p = 0; p < gradientPolyCoeff.length; p++) {
updateVal -= gradientPolyCoeff[gradientPolyCoeff.length - 1 - p]
* Math.pow(nResFromMainDiag, -p);
}
return updateVal;
}
/**
* Grays out the main diagonal of a duplicated distance matrix.
*
* @param ca2
* @param rows
* Number of rows
* @param cols
* Number of original columns
* @param calculator
* Used to get the matrix if origM is null
* @param origM
* starting matrix. If null, uses
* {@link CECalculator#getMatMatrix()}
* @param blankWindowSize
* Width of section to gray out
* @param gradientPolyCoeff
* @param gradientExpCoeff
* @return
*/
public static Matrix grayOutCEOrig(Atom[] ca2, int rows, int cols,
CECalculator calculator, Matrix origM, int blankWindowSize,
double[] gradientPolyCoeff, double gradientExpCoeff) {
if (origM == null) {
origM = new Matrix(calculator.getMatMatrix());
}
// symmetry hack, disable main diagonal
for (int i = 0; i < rows; i++) {
for (int j = 0; j < cols; j++) {
int diff = Math.abs(i - j);
double resetVal = getResetVal(origM.get(i, j), diff,
gradientPolyCoeff, gradientExpCoeff);
if (diff < blankWindowSize) {
origM.set(i, j, origM.get(i, j) + resetVal);
}
int diff2 = Math.abs(i - (j - ca2.length / 2)); // other side
double resetVal2 = getResetVal(origM.get(i, j), diff2,
gradientPolyCoeff, gradientExpCoeff);
if (diff2 < blankWindowSize) {
origM.set(i, j, origM.get(i, j) + resetVal2);
}
}
}
return origM;
}
public static Matrix grayOutPreviousAlignment(AFPChain afpChain,
Atom[] ca2, int rows, int cols, CECalculator calculator,
Matrix max, int blankWindowSize, double[] gradientPolyCoeff,
double gradientExpCoeff) {
max = grayOutCEOrig(ca2, rows, cols, calculator, max, blankWindowSize,
gradientPolyCoeff, gradientExpCoeff);
double[][] dist1 = calculator.getDist1();
double[][] dist2 = calculator.getDist2();
int[][][] optAln = afpChain.getOptAln();
int blockNum = afpChain.getBlockNum();
int[] optLen = afpChain.getOptLen();
// ca2 is circularly permutated
int breakPoint = ca2.length / 2;
for (int bk = 0; bk < blockNum; bk++) {
for (int i = 0; i < optLen[bk]; i++) {
int pos1 = optAln[bk][0][i];
int pos2 = optAln[bk][1][i];
int dist = blankWindowSize / 2;
int start1 = Math.max(pos1 - dist, 0);
int start2 = Math.max(pos2 - dist, 0);
int end1 = Math.min(pos1 + dist, rows - 1);
int end2 = Math.min(pos2 + dist, cols - 1);
for (int i1 = start1; i1 < end1; i1++) {
// blank diagonal of dist1
for (int k = 0; k < blankWindowSize / 2; k++) {
if (i1 - k >= 0) {
double resetVal = getResetVal(
max.get(i1 - k, i1 - k), 0,
gradientPolyCoeff, gradientExpCoeff);
dist1[i1 - k][i1 - k] = resetVal;
} else if (i1 + k < rows) {
double resetVal = getResetVal(
max.get(i1 + k, i1 + k), 0,
gradientPolyCoeff, gradientExpCoeff);
dist1[i1 + k][i1 + k] = resetVal;
}
}
for (int j2 = start2; j2 < end2; j2++) {
double resetVal = getResetVal(max.get(i1, j2),
Math.abs(i1 - j2), gradientPolyCoeff,
gradientExpCoeff);
max.set(i1, j2, resetVal);
if (j2 < breakPoint) {
double resetVal2 = getResetVal(
max.get(i1, j2 + breakPoint),
Math.abs(i1 - (j2 + breakPoint)),
gradientPolyCoeff, gradientExpCoeff);
max.set(i1, j2 + breakPoint, resetVal2);
} else {
double resetVal2 = getResetVal(
max.get(i1, j2 - breakPoint),
Math.abs(i1 - (j2 - breakPoint)),
gradientPolyCoeff, gradientExpCoeff);
max.set(i1, j2 - breakPoint, resetVal2);
}
for (int k = 0; k < blankWindowSize / 2; k++) {
if (j2 - k >= 0) {
if (j2 - k < breakPoint) {
double resetVal2 = getResetVal(
max.get(j2 - k, j2 - k), 0,
gradientPolyCoeff, gradientExpCoeff);
dist2[j2 - k][j2 - k] = resetVal2;
} else {
double resetVal2 = getResetVal(max.get(j2
- k - breakPoint, j2 - k), 0,
gradientPolyCoeff, gradientExpCoeff);
dist2[j2 - k - breakPoint][j2 - k
- breakPoint] = resetVal2;
}
} else if (j2 + k < cols) {
if (j2 + k < breakPoint) {
double resetVal2 = getResetVal(
max.get(j2 + k, j2 + k), 0,
gradientPolyCoeff, gradientExpCoeff);
dist2[j2 + k][j2 + k] = resetVal2;
} else {
double resetVal2 = getResetVal(max.get(j2
+ k - breakPoint, j2 + k), 0,
gradientPolyCoeff, gradientExpCoeff);
dist2[j2 + k - breakPoint][j2 + k
- breakPoint] = resetVal2;
}
}
}
}
}
}
}
calculator.setDist1(dist1);
calculator.setDist2(dist2);
return max;
}
public Matrix getDkMatrix(Atom[] ca1, Atom[] ca2, int fragmentLength,
double[] dist1, double[] dist2, int rows, int cols) {
Matrix diffDistMax = Matrix.identity(ca1.length, ca2.length);
for (int i = 0; i < rows; i++) {
double score1 = 0;
for (int x = 0; x < fragmentLength; x++) {
score1 += dist1[i + x];
}
for (int j = 0; j < cols; j++) {
double score2 = 0;
for (int y = 0; y < fragmentLength; y++) {
score2 += dist2[j + y];
}
// if the intramolecular distances are very similar
// the two scores should be similar,
// i.e. the difference is close to 0
diffDistMax.set(i, j, Math.abs(score1 - score2));
}
}
// symmetry hack, disable main diagonal
for (int i = 0; i < rows; i++) {
for (int j = 0; j < cols; j++) {
int diff = Math.abs(i - j);
if (diff < 15) {
diffDistMax.set(i, j, 99);
}
int diff2 = Math.abs(i - (j - ca2.length / 2));
if (diff2 < 15) {
diffDistMax.set(i, j, 99);
}
}
}
return diffDistMax;
}
public static Matrix blankOutPreviousAlignment(AFPChain afpChain,
Atom[] ca2, int rows, int cols, CECalculator calculator,
Matrix max, int blankWindowSize) {
return grayOutPreviousAlignment(afpChain, ca2, rows, cols, calculator,
max, blankWindowSize, new double[] { Integer.MIN_VALUE }, 0.0);
}
public static Matrix blankOutCEOrig(Atom[] ca2, int rows, int cols,
CECalculator calculator, Matrix origM, int blankWindowSize) {
return grayOutCEOrig(ca2, rows, cols, calculator, origM,
blankWindowSize, new double[] { Integer.MIN_VALUE }, 0.0);
}
public static Matrix getDkMatrix(Atom[] ca1, Atom[] ca2, int k,
int fragmentLength) {
double[] dist1 = AlignUtils.getDiagonalAtK(ca1, k);
double[] dist2 = AlignUtils.getDiagonalAtK(ca2, k);
int rows = ca1.length - fragmentLength - k + 1;
int cols = ca2.length - fragmentLength - k + 1;
// Matrix that tracks similarity of a fragment of length fragmentLength
// starting a position i,j.
Matrix m2 = new Matrix(rows, cols);
for (int i = 0; i < rows; i++) {
double score1 = 0;
for (int x = 0; x < fragmentLength; x++) {
score1 += dist1[i + x];
}
for (int j = 0; j < cols; j++) {
double score2 = 0;
for (int y = 0; y < fragmentLength; y++) {
score2 += dist2[j + y];
}
// if the intramolecular distances are very similar
// the two scores should be similar,
// i.e. the difference is close to 0
m2.set(i, j, Math.abs(score1 - score2));
}
}
return m2;
}
public static boolean[][] blankOutBreakFlag(AFPChain afpChain, Atom[] ca2,
int rows, int cols, CECalculator calculator, boolean[][] breakFlag,
int blankWindowSize) {
int[][][] optAln = afpChain.getOptAln();
int blockNum = afpChain.getBlockNum();
int[] optLen = afpChain.getOptLen();
// ca2 is circularly permutated at this point.
int breakPoint = ca2.length / 2;
for (int bk = 0; bk < blockNum; bk++) {
// Matrix m= afpChain.getBlockRotationMatrix()[bk];
// Atom shift = afpChain.getBlockShiftVector()[bk];
for (int i = 0; i < optLen[bk]; i++) {
int pos1 = optAln[bk][0][i];
int pos2 = optAln[bk][1][i];
// blank out area around these positions...
int dist = blankWindowSize;
int start1 = Math.max(pos1 - dist, 0);
int start2 = Math.max(pos2 - dist, 0);
int end1 = Math.min(pos1 + dist, rows - 1);
int end2 = Math.min(pos2 + dist, cols - 1);
for (int i1 = start1; i1 < end1; i1++) {
for (int j2 = start2; j2 < end2; j2++) {
// System.out.println(i1 + " " + j2 + " (***)");
breakFlag[i1][j2] = true;
if (j2 < breakPoint) {
breakFlag[i1][j2 + breakPoint] = true;
}
}
}
}
}
return breakFlag;
}
/**
* Returns the magnitude of the angle between the first and second
* blocks of {@code afpChain}, measured in degrees. This is always a
* positive value (unsigned).
*
* @param afpChain
* @param ca1
* @param ca2
* @return
*/
public static double getAngle(AFPChain afpChain, Atom[] ca1, Atom[] ca2) {
Matrix rotation = afpChain.getBlockRotationMatrix()[0];
return Math.acos(rotation.trace() - 1) * 180 / Math.PI;
}
/**
* Converts a set of AFP alignments into a Graph of aligned residues, where
* each vertex is a residue and each edge means the connection between the
* two residues in one of the alignments.
*
* @param afps
* List of AFPChains
* @param atoms
* Atom array of the symmetric structure
* @param undirected
* if true, the graph is undirected
*
* @return adjacency List of aligned residues
*/
public static List> buildSymmetryGraph(List afps,
Atom[] atoms, boolean undirected) {
List> graph = new ArrayList>();
for (int n = 0; n < atoms.length; n++) {
graph.add(new ArrayList());
}
for (int k = 0; k < afps.size(); k++) {
for (int i = 0; i < afps.get(k).getOptAln().length; i++) {
for (int j = 0; j < afps.get(k).getOptAln()[i][0].length; j++) {
Integer res1 = afps.get(k).getOptAln()[i][0][j];
Integer res2 = afps.get(k).getOptAln()[i][1][j];
graph.get(res1).add(res2);
if (undirected)
graph.get(res2).add(res1);
}
}
}
return graph;
}
/**
* Converts a self alignment into a directed jGraphT of aligned residues,
* where each vertex is a residue and each edge means the equivalence
* between the two residues in the self-alignment.
*
* @param selfAlignment
* AFPChain
*
* @return alignment Graph
*/
public static Graph buildSymmetryGraph(
AFPChain selfAlignment) {
Graph graph = new SimpleGraph(
DefaultEdge.class);
for (int i = 0; i < selfAlignment.getOptAln().length; i++) {
for (int j = 0; j < selfAlignment.getOptAln()[i][0].length; j++) {
Integer res1 = selfAlignment.getOptAln()[i][0][j];
Integer res2 = selfAlignment.getOptAln()[i][1][j];
graph.addVertex(res1);
graph.addVertex(res2);
graph.addEdge(res1, res2);
}
}
return graph;
}
/**
* Method that converts the symmetric units of a structure into different
* structures, so that they can be individually visualized.
*
* @param symmetry
* CeSymmResult
* @throws StructureException
* @result List of structures, by repeat index sequentially
*
*/
public static List divideStructure(CeSymmResult symmetry)
throws StructureException {
if (!symmetry.isRefined())
throw new IllegalArgumentException("The symmetry result "
+ "is not refined, repeats cannot be defined");
int order = symmetry.getMultipleAlignment().size();
Atom[] atoms = symmetry.getAtoms();
Set allGroups = StructureTools.getAllGroupsFromSubset(atoms, GroupType.HETATM);
List repeatsId = symmetry.getRepeatsID();
List repeats = new ArrayList(order);
// Create new structure containing the repeat atoms
for (int i = 0; i < order; i++) {
Structure s = new StructureImpl();
s.addModel(new ArrayList(1));
s.setStructureIdentifier(repeatsId.get(i));
Block align = symmetry.getMultipleAlignment().getBlock(0);
// Get the start and end of the repeat
// Repeats are always sequential blocks
int res1 = align.getStartResidue(i);
int res2 = align.getFinalResidue(i);
// All atoms from the repeat, used for ligand search
// AA have an average of 8.45 atoms, so guess capacity with that
List repeat = new ArrayList<>(Math.max(9*(res2-res1+1),9));
// speedy chain lookup
Chain prevChain = null;
for(int k=res1;k<=res2; k++) {
Group g = atoms[k].getGroup();
prevChain = StructureTools.addGroupToStructure(s, g, 0, prevChain,true);
repeat.addAll(g.getAtoms());
}
List ligands = StructureTools.getLigandsByProximity(
allGroups,
repeat.toArray(new Atom[repeat.size()]),
StructureTools.DEFAULT_LIGAND_PROXIMITY_CUTOFF);
logger.warn("Adding {} ligands to {}",ligands.size(), symmetry.getMultipleAlignment().getStructureIdentifier(i));
for( Group ligand : ligands) {
prevChain = StructureTools.addGroupToStructure(s, ligand, 0, prevChain,true);
}
repeats.add(s);
}
return repeats;
}
/**
* Method that converts a repeats symmetric alignment into an alignment of
* whole structures.
*
* Example: if the structure has repeats A,B and C, the original alignment
* is A-B-C, and the returned alignment is ABC-BCA-CAB.
*
* @param symm
* CeSymmResult
* @return MultipleAlignment of the full structure superpositions
*/
public static MultipleAlignment toFullAlignment(CeSymmResult symm) {
if (!symm.isRefined())
throw new IllegalArgumentException("The symmetry result "
+ "is not refined, repeats cannot be defined");
MultipleAlignment full = symm.getMultipleAlignment().clone();
for (int str = 1; str < full.size(); str++) {
// Create a new Block with swapped AlignRes (move first to last)
Block b = full.getBlock(full.getBlocks().size() - 1).clone();
b.getAlignRes().add(b.getAlignRes().get(0));
b.getAlignRes().remove(0);
full.getBlockSet(0).getBlocks().add(b);
}
return full;
}
/**
* Method that converts a symmetry alignment into an alignment of the
* repeats only, as new independent structures.
*
* This method changes the structure identifiers, the Atom arrays and
* re-scles the aligned residues in the Blocks corresponding to those
* changes.
*
* Application: display superimposed repeats in Jmol.
*
* @param result
* CeSymmResult of symmetry
* @return MultipleAlignment of the repeats
* @throws StructureException
*/
public static MultipleAlignment toRepeatsAlignment(CeSymmResult result)
throws StructureException {
if (!result.isRefined())
throw new IllegalArgumentException("The symmetry result "
+ "is not refined, repeats cannot be defined");
MultipleAlignment msa = result.getMultipleAlignment();
MultipleAlignmentEnsemble newEnsemble = msa.getEnsemble().clone();
List repSt = SymmetryTools.divideStructure(result);
MultipleAlignment repeats = newEnsemble.getMultipleAlignment(0);
Block block = repeats.getBlock(0);
List atomArrays = new ArrayList();
for (Structure s : repSt)
atomArrays.add(StructureTools.getRepresentativeAtomArray(s));
newEnsemble.setAtomArrays(atomArrays);
for (int su = 0; su < block.size(); su++) {
Integer start = block.getStartResidue(su);
// Normalize aligned residues
for (int res = 0; res < block.length(); res++) {
Integer residue = block.getAlignRes().get(su).get(res);
if (residue != null)
residue -= start;
block.getAlignRes().get(su).set(res, residue);
}
}
return repeats;
}
/**
* Converts a refined symmetry AFPChain alignment into the standard
* representation of symmetry in a MultipleAlignment, that contains the
* entire Atom array of the strcuture and the symmetric repeats are orgaized
* in different rows in a single Block.
*
* @param symm
* AFPChain created with a symmetry algorithm and refined
* @param atoms
* Atom array of the entire structure
* @return MultipleAlignment format of the symmetry
* @throws StructureException
*/
public static MultipleAlignment fromAFP(AFPChain symm, Atom[] atoms)
throws StructureException {
if (!symm.getAlgorithmName().contains("symm")) {
throw new IllegalArgumentException(
"The input alignment is not a symmetry alignment.");
}
MultipleAlignmentEnsemble e = new MultipleAlignmentEnsembleImpl(symm,
atoms, atoms, false);
e.setAtomArrays(new ArrayList());
StructureIdentifier name = null;
if (e.getStructureIdentifiers() != null) {
if (!e.getStructureIdentifiers().isEmpty())
name = e.getStructureIdentifiers().get(0);
} else
name = atoms[0].getGroup().getChain().getStructure()
.getStructureIdentifier();
e.setStructureIdentifiers(new ArrayList());
MultipleAlignment result = new MultipleAlignmentImpl();
BlockSet bs = new BlockSetImpl(result);
Block b = new BlockImpl(bs);
b.setAlignRes(new ArrayList>());
int order = symm.getBlockNum();
for (int su = 0; su < order; su++) {
List residues = e.getMultipleAlignment(0).getBlock(su)
.getAlignRes().get(0);
b.getAlignRes().add(residues);
e.getStructureIdentifiers().add(name);
e.getAtomArrays().add(atoms);
}
e.getMultipleAlignments().set(0, result);
result.setEnsemble(e);
CoreSuperimposer imposer = new CoreSuperimposer();
imposer.superimpose(result);
updateSymmetryScores(result);
return result;
}
/**
* Given a symmetry result, it calculates the overall global symmetry,
* factoring out the alignment and detection steps of
* {@link QuatSymmetryDetector} algorithm.
*
* @param result
* symmetry result
* @return global symmetry results
* @throws StructureException
*/
public static QuatSymmetryResults getQuaternarySymmetry(CeSymmResult result)
throws StructureException {
// Obtain the subunits of the repeats
List atoms = toRepeatsAlignment(result).getAtomArrays();
List subunits = atoms.stream()
.map(a -> new Subunit(a, null, null, null))
.collect(Collectors.toList());
// The clustering thresholds are set to 0 so that all always merged
SubunitClustererParameters cp = new SubunitClustererParameters();
cp.setClustererMethod(SubunitClustererMethod.STRUCTURE);
cp.setRMSDThreshold(10.0);
cp.setStructureCoverageThreshold(0.0);
QuatSymmetryParameters sp = new QuatSymmetryParameters();
QuatSymmetryResults gSymmetry = QuatSymmetryDetector
.calcGlobalSymmetry(subunits, sp, cp);
return gSymmetry;
}
/**
* Returns the List of Groups of the corresponding representative Atom
* array. The representative Atom array needs to fulfill: no two Atoms are
* from the same Group and Groups are sequential (connected in the original
* Structure), except if they are from different Chains.
*
* @param rAtoms
* array of representative Atoms (CA, P, etc).
* @return List of Groups
*/
public static List getGroups(Atom[] rAtoms) {
List groups = new ArrayList(rAtoms.length);
for (Atom a : rAtoms) {
Group g = a.getGroup();
if (g != null)
groups.add(g);
else
logger.info("Group not found for representative Atom {}", a);
}
return groups;
}
/**
* Calculates the set of symmetry operation Matrices (transformations) of
* the new alignment, based on the symmetry relations in the SymmetryAxes
* object. It sets the transformations to the input MultipleAlignment and
* SymmetryAxes objects. If the SymmetryAxes object is null, the
* superposition of the repeats is done without symmetry constraints.
*
* This method also sets the scores (RMSD and TM-score) after the new
* superposition has been updated.
*
* @param axes
* SymmetryAxes object. It will be modified.
* @param msa
* MultipleAlignment. It will be modified.
*/
public static void updateSymmetryTransformation(SymmetryAxes axes,
MultipleAlignment msa) throws StructureException {
List> block = msa.getBlocks().get(0).getAlignRes();
int length = block.get(0).size();
if (axes != null) {
for (int level = 0; level < axes.getNumLevels(); level++) {
// Calculate the aligned atom arrays to superimpose
List list1 = new ArrayList();
List list2 = new ArrayList();
for (int firstRepeat : axes.getFirstRepeats(level)) {
Matrix4d transform = axes.getRepeatTransform(firstRepeat);
List> relation = axes.getRepeatRelation(
level, firstRepeat);
for (int index = 0; index < relation.get(0).size(); index++) {
int p1 = relation.get(0).get(index);
int p2 = relation.get(1).get(index);
for (int k = 0; k < length; k++) {
Integer pos1 = block.get(p1).get(k);
Integer pos2 = block.get(p2).get(k);
if (pos1 != null && pos2 != null) {
Atom a = (Atom) msa.getAtomArrays().get(p1)[pos1]
.clone();
Atom b = (Atom) msa.getAtomArrays().get(p2)[pos2]
.clone();
Calc.transform(a, transform);
Calc.transform(b, transform);
list1.add(a);
list2.add(b);
}
}
}
}
Atom[] arr1 = list1.toArray(new Atom[list1.size()]);
Atom[] arr2 = list2.toArray(new Atom[list2.size()]);
// Calculate the new transformation information
if (arr1.length > 0 && arr2.length > 0) {
Matrix4d axis = SuperPositions.superpose(
Calc.atomsToPoints(arr1),
Calc.atomsToPoints(arr2));
axes.updateAxis(level, axis);
}
// Get the transformations from the SymmetryAxes
List transformations = new ArrayList();
for (int su = 0; su < msa.size(); su++) {
transformations.add(axes.getRepeatTransform(su));
}
msa.getBlockSet(0).setTransformations(transformations);
}
} else {
MultipleSuperimposer imposer = new CoreSuperimposer();
imposer.superimpose(msa);
}
updateSymmetryScores(msa);
}
/**
* Update the scores (TM-score and RMSD) of a symmetry multiple alignment.
* This method does not redo the superposition of the alignment.
*
* @param symm
* Symmetry Multiple Alignment of Repeats
* @throws StructureException
*/
public static void updateSymmetryScores(MultipleAlignment symm)
throws StructureException {
// Multiply by the order of symmetry to normalize score
double tmScore = MultipleAlignmentScorer.getAvgTMScore(symm)
* symm.size();
double rmsd = MultipleAlignmentScorer.getRMSD(symm);
symm.putScore(MultipleAlignmentScorer.AVGTM_SCORE, tmScore);
symm.putScore(MultipleAlignmentScorer.RMSD, rmsd);
}
/**
* Returns the representative Atom Array of the first model, if the
* structure is NMR, or the Array for each model, if it is a biological
* assembly with multiple models.
*
* @param structure
* @return representative Atom[]
*/
public static Atom[] getRepresentativeAtoms(Structure structure) {
if (structure.isNmr())
return StructureTools.getRepresentativeAtomArray(structure);
else {
// Get Atoms of all models
List atomList = new ArrayList();
for (int m = 0; m < structure.nrModels(); m++) {
for (Chain c : structure.getModel(m))
atomList.addAll(Arrays.asList(StructureTools
.getRepresentativeAtomArray(c)));
}
return atomList.toArray(new Atom[0]);
}
}
/**
* Find valid symmetry orders for a given stoichiometry. For instance, an
* A6B4 protein would give [1,2] because (A6B4)1 and (A3B2)2 are valid
* decompositions.
*
* @param stoichiometry
* List giving the number of copies in each Subunit cluster
* @return The common factors of the stoichiometry
*/
public static List getValidFolds(List stoichiometry) {
List denominators = new ArrayList();
if (stoichiometry.isEmpty())
return denominators;
int nChains = Collections.max(stoichiometry);
// Remove duplicate stoichiometries
Set nominators = new TreeSet(stoichiometry);
// find common denominators
for (int d = 1; d <= nChains; d++) {
boolean isDivisable = true;
for (Integer n : nominators) {
if (n % d != 0) {
isDivisable = false;
break;
}
}
if (isDivisable) {
denominators.add(d);
}
}
return denominators;
}
}