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biojava-structure/src/main/java/org/biojava/nbio/structure/asa/AsaCalculator.java

Lines changed: 1 addition & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -165,20 +165,7 @@ public AsaCalculator(Structure structure, double probe, int nSpherePoints, int n
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* NACCESS' -h option
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*/
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public AsaCalculator(Structure structure, double probe, int nSpherePoints, int nThreads, boolean hetAtoms) {
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this.atoms = StructureTools.getAllNonHAtomArray(structure, hetAtoms, 0);
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this.atomCoords = Calc.atomsToPoints(atoms);
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this.probe = probe;
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this.nThreads = nThreads;
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this.useSpatialHashingForNeighbors = DEFAULT_USE_SPATIAL_HASHING;
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// initialising the radii by looking them up through AtomRadii
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radii = new double[atomCoords.length];
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for (int i=0;i<atomCoords.length;i++) {
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radii[i] = getRadius(atoms[i]);
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}
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initSpherePoints(nSpherePoints);
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this(structure, probe, nSpherePoints, nThreads, hetAtoms, 0);
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}
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/**

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