ASA calculation should be done per model#1107
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josemduarte merged 3 commits intobiojava:masterfrom Feb 27, 2025
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…use model 1 by default. Added new constructor to choose model.
sbittrich
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Feb 22, 2025
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Looks good. Suggest to remove the duplicated code though.
| */ | ||
| public AsaCalculator(Structure structure, double probe, int nSpherePoints, int nThreads, boolean hetAtoms) { | ||
| this.atoms = StructureTools.getAllNonHAtomArray(structure, hetAtoms); | ||
| this.atoms = StructureTools.getAllNonHAtomArray(structure, hetAtoms, 1); |
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Delegating to the new constructor makes this easier to maintain.
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| this.atoms = StructureTools.getAllNonHAtomArray(structure, hetAtoms, 1); | |
| this(structure, probe, nSpherePoints, nThreads, hetAtoms, 1); |
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Indeed, thanks. Now pushed
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With this the default
AsaCalculatorconstructor will use model 1 only. Also introduced a new constructor to choose the model.