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stehr |
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import proteinstructure.*; |
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import java.util.*; |
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/** |
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* Calculate a matrix containing the element-wise differences between the distance maps of two proteins |
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* @author stehr |
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* |
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*/ |
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public class testDeltaDistanceMap { |
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/** |
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* Run tests |
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*/ |
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public static void main(String[] args) { |
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try { |
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String pdbCode1 = "12as"; |
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String chainCode1 = "A"; |
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String pdbCode2 = "12as"; |
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String chainCode2 = "B"; |
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System.out.println("Loading pdb objects..."); |
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Pdb pdb1 = new PdbasePdb("12as", "B"); |
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assert(pdb1 != null); |
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Pdb pdb2 = new PdbasePdb("12as", "A"); |
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assert(pdb2 != null); |
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System.out.println("Calculating distance maps..."); |
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stehr |
327 |
HashMap<Edge,Double> distMap1 = pdb1.calculate_dist_matrix("Ca"); |
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stehr |
321 |
assert(distMap1 != null); |
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stehr |
327 |
HashMap<Edge,Double> distMap2 = pdb2.calculate_dist_matrix("Ca"); |
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stehr |
321 |
assert(distMap2 != null); |
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System.out.println("Calculating difference distance map..."); |
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stehr |
327 |
HashMap<Edge,Double> diffDistMap = pdb1.getDiffDistMap("Ca", pdb2, "Ca"); |
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stehr |
321 |
assert(diffDistMap != null); |
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assert(diffDistMap.size() == distMap1.size()); |
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assert(diffDistMap.size() == distMap2.size()); |
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System.out.print("Missing matrix values (dim=" + pdb1.getFullLength() + "): "); |
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int mis = 0; |
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for(int i=1; i<=pdb1.getFullLength();i++) { |
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for(int j=1; j<i;j++) { |
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if(!diffDistMap.containsKey(new Edge(j,i))) { |
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//System.out.print("(" + i + "," + j + ") "); |
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mis++; |
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} |
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} |
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} |
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System.out.println(mis); |
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Edge e = new Edge(27,30); |
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double dist1 = distMap1.get(e); |
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double dist2 = distMap2.get(e); |
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double diffDist = diffDistMap.get(e); |
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assert(diffDist == Math.abs(dist1 - dist2)); |
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double min = Collections.min(diffDistMap.values()); |
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double max = Collections.max(diffDistMap.values()); |
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System.out.println("Checking difference distance map for " + pdbCode1 + chainCode1 + " and " + pdbCode2 + chainCode2); |
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System.out.println("size=" + diffDistMap.size() + " min=" + min + " max= " + max); |
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} |
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catch(Exception e) { |
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e.printStackTrace(); |
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} |
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} |
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} |
