#include "gmxpre.h"
#include "utility.h"
#include <filesystem>
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/utility/fatalerror.h"
#include "domdec_internal.h"
Declares utility functions used in the domain decomposition module.
- Author
- Berk Hess hess@.nosp@m.kth..nosp@m.se
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char | dim2char (int dim) |
| Returns the character, x/y/z, corresponding to dimension dim.
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void | make_tric_corr_matrix (int npbcdim, const matrix box, matrix tcm) |
| Sets matrix to convert from Cartesian to lattice coordinates.
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void | check_screw_box (const matrix box) |
| Ensure box obeys the screw restrictions, fatal error if not.
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void | dd_resize_atominfo_and_state (t_forcerec *fr, t_state *state, const int numAtoms) |
| Ensure fr and state can hold numAtoms atoms. More...
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void dd_resize_atominfo_and_state |
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t_forcerec * |
fr, |
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t_state * |
state, |
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int |
numAtoms |
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) |
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Ensure fr and state can hold numAtoms atoms.
- Parameters
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[in] | fr | Force record |
[in] | state | Current state |
[out] | numAtoms | Number of atoms |