fix test isWater in Residue when mCompound is null

ec91d0fb · Maarten L. Hekkelman · 760e2369 · ec91d0fb
Commit ec91d0fb authored Aug 10, 2021 by Maarten L. Hekkelman
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src/Structure.cpp
+2 -1

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--- a/src/Structure.cpp
+++ b/src/Structure.cpp
@@ -403,7 +403,8 @@ struct AtomImpl
 	bool isWater() const
 	{
-		return mCompound != nullptr and mCompound->isWater();
+		// mCompound may still be null here, and besides, this check is not that exciting anyway
+		return mCompID == "HOH" or mCompID == "H2O" or mCompID == "WAT";
 	}
 	float radius() const