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EwaldBoxZScaler Class Reference

#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 (const t_inputrec &ir)
 Constructor that takes the input record to initialize Ewald box scaling appropriately.
void scaleBox (const matrix box, matrix scaledBox)
 Copy and scale the box for PME. More...

Member Function Documentation

void EwaldBoxZScaler::scaleBox ( const matrix  box,
matrix  scaledBox 

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]boxThe current box matrix
[out]scaledBoxScaled copy of the box matrix.

The documentation for this class was generated from the following file: