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37 * Helper methods to place particle COM in boxes.
39 * \author Paul Bauer <paul.bauer.q@gmail.com>
41 * \ingroup module_pbcutil
43 #ifndef GMX_PBCUTIL_COM_H
44 #define GMX_PBCUTIL_COM_H
49 #include "gromacs/math/vec.h"
50 #include "gromacs/utility/arrayref.h"
55 enum class PbcType : int;
59 //! How COM shifting should be applied.
60 enum class COMShiftType : int
68 * Shift all coordinates.
70 * Shift coordinates by a previously calculated value.
72 * Can be used to e.g. place particles in a box.
74 * \param[in] shift Translation that should be applied.
75 * \param[in] x Coordinates to translate.
77 void shiftAtoms(const RVec& shift, ArrayRef<RVec> x);
80 * Moves collection of atoms along the center of mass into a box.
82 * This ensures that the centre of mass (COM) of a molecule is placed
83 * within a predefined coordinate space (usually a simulation box).
85 * \param[in] pbcType What kind of PBC are we handling today.
86 * \param[in] unitCellType Kind of unitcell used for the box.
87 * \param[in] centerType How atoms should be centered.
88 * \param[in] box The currently available box to place things into.
89 * \param[in, out] x View in coordinates to shift.
90 * \param[in] mtop Topology with residue and molecule information.
91 * \param[in] comShiftType Whether residues or molecules are shifted.
93 void placeCoordinatesWithCOMInBox(const PbcType& pbcType,
94 UnitCellType unitCellType,
95 CenteringType centerType,
98 const gmx_mtop_t& mtop,
99 COMShiftType comShiftType);