Gromacs
2026.0-dev-20241121-c76fa1e
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#include <gromacs/ewald/ewald_utils.h>
Class to handle box scaling for Ewald and PME.
At construction contents of inputrec determine whether scaling is necessary as well as the scaling factor used. Later, the scaleBox method can be used to apply the appropriate scaling (if needed) for Ewald-based methods.
Public Member Functions | |
EwaldBoxZScaler (bool havePbcXY2Walls, real wallEwaldZfac) | |
Constructor that takes the input record to initialize Ewald box scaling appropriately. | |
void | scaleBox (const matrix box, matrix scaledBox) const |
Copy and scale the box for PME. More... | |
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inline |
Copy and scale the box for PME.
When PME is used with 2D periodicity and two walls, the copy of the box
passed is scaled with the Z scaling factor.
[in] | box | The current box matrix |
[out] | scaledBox | Scaled copy of the box matrix. |