Fix is_cis

461a7432 · Maarten L. Hekkelman · ea1eba70 · 461a7432
Commit 461a7432 authored Jan 17, 2023 by Maarten L. Hekkelman
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include/dssp.hpp
+1 -1

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--- a/include/dssp.hpp
+++ b/include/dssp.hpp
@@ -143,7 +143,7 @@ class dssp
 		float omega() const;

 		bool is_pre_pro() const;
-		bool is_cis() const { return omega() < 30.0f; }
+		bool is_cis() const { return std::abs(omega()) < 30.0f; }

 		float chiral_volume() const;
 		std::size_t nr_of_chis() const;