From 7dfa247b8d63e3e40bdd0043de9a0f3c76c1824b Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Mon, 30 Sep 2024 15:02:32 -0500
Subject: [PATCH] Fix cell size in dcd
---
src/TrajectoryWriter.h | 14 +++++++++-----
1 file changed, 9 insertions(+), 5 deletions(-)
diff --git a/src/TrajectoryWriter.h b/src/TrajectoryWriter.h
index 264a5bd..79ff826 100644
--- a/src/TrajectoryWriter.h
+++ b/src/TrajectoryWriter.h
@@ -52,14 +52,18 @@ private:
unitCell[0] = box.ex().length();
unitCell[2] = box.ey().length();
unitCell[5] = box.ez().length();
-
- float bc = box.ey().dot(box.ez());
- float ac = box.ex().dot(box.ez());
- float ab = box.ex().dot(box.ey());
+
+ double bc = box.ey().dot(box.ez());
+ double ac = box.ex().dot(box.ez());
+ double ab = box.ex().dot(box.ey());
unitCell[1] = bc/unitCell[0]/unitCell[2]/pi*180.0f;
unitCell[3] = ac/unitCell[0]/unitCell[5]/pi*180.0f;
- unitCell[4] = ab/unitCell[0]/unitCell[1]/pi*180.0f;
+ unitCell[4] = ab/unitCell[2]/unitCell[5]/pi*180.0f;
+
+ unitCell[1] = unitCell[1] > 1.0 ? 1.0 : unitCell[1] < -1.0 ? -1.0 : unitCell[1];
+ unitCell[3] = unitCell[3] > 1.0 ? 1.0 : unitCell[3] < -1.0 ? -1.0 : unitCell[3];
+ unitCell[4] = unitCell[4] > 1.0 ? 1.0 : unitCell[4] < -1.0 ? -1.0 : unitCell[4];
}
public:
--
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