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fix pos scaling (ang2nm) in lammps data reader #697

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Jul 8, 2021
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fix pos scaling (ang2nm) in lammps data reader #697

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9e62853
fix pos scaling (ang2nm) in lammps data reader
junghans Jul 8, 2021
350d84c
update test_lammpsdatareader
junghans Jul 8, 2021
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1 change: 1 addition & 0 deletions CHANGELOG.rst
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Expand Up @@ -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)
================================
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2 changes: 1 addition & 1 deletion src/libcsg/modules/io/lammpsdatareader.cc
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Expand Up @@ -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"]) {
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