Molassembler  1.0.0
Molecule graph and conformer library
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TetrangleSmoothing.h
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1 
8 #ifndef INCLUDE_MOLASSEMBLER_DISTANCE_GEOMETRY_TETRANGLE_SMOOTHING_H
9 #define INCLUDE_MOLASSEMBLER_DISTANCE_GEOMETRY_TETRANGLE_SMOOTHING_H
10 
11 #include <Eigen/Core>
12 
13 namespace Scine {
14 namespace Molassembler {
15 namespace DistanceGeometry {
16 
32 unsigned tetrangleSmooth(Eigen::Ref<Eigen::MatrixXd> bounds);
33 
34 } // namespace DistanceGeometry
35 } // namespace Molassembler
36 } // namespace Scine
37 
38 
39 #endif
Scine::Molassembler::DistanceGeometry::tetrangleSmooth
unsigned tetrangleSmooth(Eigen::Ref< Eigen::MatrixXd > bounds)
Smoothes the bounds matrix using tetrangle inequalities.