src/gromacs/pbcutil/boxutilities.h

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  35 #ifndef GMX_PBCUTIL_BOXUTILITIES_H
  36 #define GMX_PBCUTIL_BOXUTILITIES_H
  37
  38 #include <stdio.h>
  39
  40 #include "gromacs/math/vectypes.h"
  41
  42 /*! \brief Change box components to preserve the relative box shape
  43  *
  44  * Change box components to box[XX][XX]*box_rel to preserve the relative box shape
  45  */
  46 void do_box_rel(int ndim, const matrix deform, matrix box_rel,
  47                 matrix b, bool bInit);
  48
  49 namespace gmx
  50 {
  51
  52 /*! \brief
  53  * Returns whether two boxes are of equal size and shape (within reasonable
  54  * tolerance).
  55  */
  56 bool boxesAreEqual(const matrix box1, const matrix box2);
  57
  58 /*! \brief
  59  * Returns whether a box is only initialised to zero or not.
  60  */
  61 bool boxIsZero(const matrix box);
  62
  63 } // namespace gmx
  64
  65 #endif