File center_of_mass.hpp
This file contains a class which defines represents a center of mass calculation based on coordinate input, and related structures used for fitting.
- Author
Benjamin Lindner ben@benlabs.net
- Version
See VERSION in CMakeLists.txt
- Copyright
GNU General Public License
-
class CenterOfMass
- #include <center_of_mass.hpp>
Helper class which takes Atoms and a Coordinate set and returns a cartesian coordinate.
Public Functions
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CenterOfMass(Atoms &atoms, CoordinateSet &cs, IAtomselection *pcs_selection, IAtomselection *pcofm_selection)
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CenterOfMass(Atoms &atoms, Frame &frame, IAtomselection *pselection)
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CenterOfMass(Atoms &atoms, CoordinateSet &cs, IAtomselection *pselection)
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operator CartesianCoor3D()
Private Members
-
CartesianCoor3D m_center
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CenterOfMass(Atoms &atoms, CoordinateSet &cs, IAtomselection *pcs_selection, IAtomselection *pcofm_selection)
-
class Fit
- #include <center_of_mass.hpp>
Operational class which takes performs a least squares fit on a structure with a target.
Public Functions
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Fit(Atoms &atoms, CoordinateSet &cs, IAtomselection *pcs_selection, IAtomselection *pcs_selection_manip, CoordinateSet &cs_ref, IAtomselection *pref_selection)
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Fit(Atoms &atoms, CoordinateSet &cs, IAtomselection *pcs_selection, IAtomselection *pcs_selection_manip, CoordinateSet &cs_ref, IAtomselection *pref_selection)