From 3dfafc3202dea740610840b94193f07f7badaec2 Mon Sep 17 00:00:00 2001
From: Alexander Rose <alexander.rose@weirdbyte.de>
Date: Sat, 10 Jul 2021 15:35:53 -0700
Subject: [PATCH] handle cell angles close to zero in dcd reader
---
src/mol-model-formats/structure/dcd.ts | 8 +++++++-
1 file changed, 7 insertions(+), 1 deletion(-)
diff --git a/src/mol-model-formats/structure/dcd.ts b/src/mol-model-formats/structure/dcd.ts
index b16ab11e8..25a894f99 100644
--- a/src/mol-model-formats/structure/dcd.ts
+++ b/src/mol-model-formats/structure/dcd.ts
@@ -11,6 +11,7 @@ import { Vec3 } from '../../mol-math/linear-algebra';
import { degToRad, halfPI } from '../../mol-math/misc';
import { Cell } from '../../mol-math/geometry/spacegroup/cell';
import { Mutable } from '../../mol-util/type-helpers';
+import { EPSILON, equalEps } from '../../mol-math/linear-algebra/3d/common';
const charmmTimeUnitFactor = 20.45482949774598;
@@ -66,7 +67,12 @@ export function coordinatesFromDcd(dcdFile: DcdFile): Task<Coordinates> {
} else {
frame.cell = Cell.create(
Vec3.create(c[0], c[2], c[5]),
- Vec3.create(degToRad(c[1]), degToRad(c[3]), degToRad(c[4]))
+ // interpret angles very close to 0 as 90 deg
+ Vec3.create(
+ degToRad(equalEps(c[1], 0, EPSILON) ? 90 : c[1]),
+ degToRad(equalEps(c[3], 0, EPSILON) ? 90 : c[3]),
+ degToRad(equalEps(c[4], 0, EPSILON) ? 90 : c[4])
+ )
);
}
}
--
GitLab