com.h File Reference

#include <algorithm>
#include <memory>
#include "gromacs/math/vec.h"
#include "gromacs/utility/arrayref.h"
#include "pbcenums.h"

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Description

Helper methods to place particle COM in boxes.

Author

Paul Bauer paul..nosp@m.baue.nosp@m.r.q@g.nosp@m.mail.nosp@m..com

Enumerations
enum	gmx::COMShiftType : int { Residue, Molecule, Count }
	How COM shifting should be applied.

Functions
void	gmx::shiftAtoms (const RVec &shift, ArrayRef< RVec > x)
	Shift all coordinates. More...
void	gmx::placeCoordinatesWithCOMInBox (const PbcType &pbcType, UnitCellType unitCellType, CenteringType centerType, const matrix box, ArrayRef< RVec > x, const gmx_mtop_t &mtop, COMShiftType comShiftType)
	Moves collection of atoms along the center of mass into a box. More...