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Enumerations | Functions
com.h File Reference
#include <algorithm>
#include "gromacs/math/vec.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/classhelpers.h"
#include "pbcenums.h"
+ Include dependency graph for com.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...