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ASA calculation should be done per model #1107

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Merged
josemduarte merged 3 commits into from
Feb 27, 2025
+20 −3
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ASA calculation should be done per model #1107

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c45c3dd
Bugfix: ASA calculation was by default using all models. Now it will …
josemduarte Feb 21, 2025
324319e
Fix: first model is model index 0
josemduarte Feb 22, 2025
a5b46ab
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josemduarte Feb 22, 2025
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Fix: first model is model index 0
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@josemduarte
josemduarte committed Feb 22, 2025
commit 324319e20d5c2ffcbe8b2d10189e369b590a34aa
2 changes: 1 addition & 1 deletion biojava-structure/src/main/java/org/biojava/nbio/structure/asa/AsaCalculator.java
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Expand Up @@ -165,7 +165,7 @@ public AsaCalculator(Structure structure, double probe, int nSpherePoints, int n
* NACCESS' -h option
*/
public AsaCalculator(Structure structure, double probe, int nSpherePoints, int nThreads, boolean hetAtoms) {
this.atoms = StructureTools.getAllNonHAtomArray(structure, hetAtoms, 1);
this.atoms = StructureTools.getAllNonHAtomArray(structure, hetAtoms, 0);
this.atomCoords = Calc.atomsToPoints(atoms);
this.probe = probe;
this.nThreads = nThreads;
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