src/gromacs/gmxlib/conformation_utilities.h

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  37 #ifndef GMX_CONFORMATION_UTILITIES_H
  38 #define GMX_CONFORMATION_UTILITIES_H
  39
  40 #include "gromacs/math/vectypes.h"
  41 #include "gromacs/utility/basedefinitions.h"
  42 #include "gromacs/utility/real.h"
  43
  44 void rotate_conf(int natom, rvec *x, rvec *v, real alfa, real beta, real gamma);
  45 /*rotate() rotates a configuration alfa degrees around the x_axis and beta degrees around the y_axis, *v can be NULL */
  46
  47 void make_new_box(int natoms, rvec *x, matrix box, const rvec box_space,
  48                   gmx_bool bCenter);
  49 /* Generates a box around a configuration, box_space is optional extra
  50  * space around it. If bCenter then coordinates will be centered in
  51  * the generated box
  52  */
  53
  54 #endif