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37 * \brief Declares utility functions used in the domain decomposition module.
39 * \author Berk Hess <hess@kth.se>
40 * \ingroup module_domdec
47 #include "gromacs/mdtypes/state.h"
48 #include "gromacs/utility/fatalerror.h"
49 #include "gromacs/utility/smalloc.h"
51 #include "domdec_internal.h"
53 char dim2char(int dim)
59 case XX: c = 'X'; break;
60 case YY: c = 'Y'; break;
61 case ZZ: c = 'Z'; break;
62 default: gmx_fatal(FARGS, "Unknown dim %d", dim);
68 void make_tric_corr_matrix(int npbcdim, const matrix box, matrix tcm)
72 tcm[YY][XX] = -box[YY][XX] / box[YY][YY];
80 tcm[ZZ][XX] = -(box[ZZ][YY] * tcm[YY][XX] + box[ZZ][XX]) / box[ZZ][ZZ];
81 tcm[ZZ][YY] = -box[ZZ][YY] / box[ZZ][ZZ];
90 void check_screw_box(const matrix box)
92 /* Mathematical limitation */
93 if (box[YY][XX] != 0 || box[ZZ][XX] != 0)
96 "With screw pbc the unit cell can not have non-zero off-diagonal x-components");
99 /* Limitation due to the asymmetry of the eighth shell method */
100 if (box[ZZ][YY] != 0)
102 gmx_fatal(FARGS, "pbc=screw with non-zero box_zy is not supported");
106 void dd_resize_atominfo_and_state(t_forcerec* fr, t_state* state, const int numAtoms)
108 fr->cginfo.resize(numAtoms);
110 /* We use x during the setup of the atom communication */
111 state_change_natoms(state, numAtoms);