Gromacs
2025-dev-20240913-b871546
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#include "gmxpre.h"
#include "gromacs/pbcutil/com.h"
#include <algorithm>
#include <iterator>
#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pbcutil/pbcenums.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/range.h"
#include "gromacs/utility/real.h"
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... | |