Gromacs
2024.4
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#include <gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc.h>
Compact and ordered version of the PBC matrix.
The structure contains all the dimensions of the periodic box, arranged so that the memory access pattern is more efficient. This duplicates the information, stored in PBC 'box' matrix object, but without duplicating off-diagonal members of the matrix. The structure can be set by setPbcAiuc( ... ) routine below.
Public Attributes | |
float | invBoxDiagZ |
1/box[ZZ][ZZ] | |
float | boxZX |
box[ZZ][XX] | |
float | boxZY |
box[ZZ][YY] | |
float | boxZZ |
box[ZZ][ZZ] | |
float | invBoxDiagY |
1/box[YY][YY] | |
float | boxYX |
box[YY][XX] | |
float | boxYY |
box[YY][YY] | |
float | invBoxDiagX |
1/box[XX][XX] | |
float | boxXX |
box[XX][XX] | |