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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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8 changes: 4 additions & 4 deletions src/tests/test_lammpsdatareader.cc
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Expand Up @@ -61,12 +61,12 @@ BOOST_AUTO_TEST_CASE(test_topologyreader) {
lammpsDataReader->ReadTopology(lammpsdatafilename, top);

BOOST_CHECK_EQUAL(top.BeadCount(), 100);
Eigen::Vector3d first_bead_correct_pos(62.806, 52.5127, 49.8873);
Eigen::Vector3d first_bead_correct_pos(6.2806, 5.25127, 4.98873);
Bead *firstBead = top.getBead(0);
auto first_bead_pos = firstBead->getPos();
BOOST_CHECK(first_bead_correct_pos.isApprox(first_bead_pos, 1e-3));

Eigen::Vector3d last_bead_correct_pos(102.78495, 78.0388, 59.9629);
Eigen::Vector3d last_bead_correct_pos(10.278495, 7.80388, 5.99629);
Bead *lastBead = top.getBead(99);
auto last_bead_pos = lastBead->getPos();
BOOST_CHECK(last_bead_correct_pos.isApprox(last_bead_pos, 1e-3));
Expand Down Expand Up @@ -120,15 +120,15 @@ BOOST_AUTO_TEST_CASE(test_trajectoryreader) {

BOOST_CHECK_EQUAL(top.BeadCount(), 100);

Eigen::Vector3d first_bead_correct_pos(65.7991, 51.04235, 58.480193);
Eigen::Vector3d first_bead_correct_pos(6.57991, 5.104235, 5.8480193);
Bead *firstBead = top.getBead(0);
auto first_bead_pos = firstBead->getPos();

cout << first_bead_correct_pos << endl;
cout << first_bead_pos << endl;

BOOST_CHECK(first_bead_correct_pos.isApprox(first_bead_pos, 1e-3));
Eigen::Vector3d last_bead_correct_pos(108.431, 83.94695, 68.5254);
Eigen::Vector3d last_bead_correct_pos(10.8431, 8.394695, 6.85254);
Bead *lastBead = top.getBead(99);
auto last_bead_pos = lastBead->getPos();

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