fix pos scaling (ang2nm) in lammps data reader

votca · Jul 8, 2021 · 9e62853 · 9e62853
1 parent 9618cf1
commit 9e62853
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diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -5,6 +5,7 @@ Version 2021.1 (released XX.03.21)
 ==================================
 
 -  format code with clang-12 and drop gmx2020 builds (#691)
+-  fix pos scaling (ang2nm) in lammps data reader (#697)
 
 Version 2021 (released 13.03.21)
 ================================

diff --git a/src/libcsg/modules/io/lammpsdatareader.cc b/src/libcsg/modules/io/lammpsdatareader.cc
@@ -496,7 +496,7 @@ void LAMMPSDataReader::ReadAtoms_(Topology &top) {
     }
 
     Eigen::Vector3d xyz_pos(x, y, z);
-    b->setPos(xyz_pos);
+    b->setPos(xyz_pos * tools::conv::ang2nm);
   }
 
   if (top.BeadCount() != numberOf_["atoms"]) {