src/gromacs/gmxpreprocess/gen_maxwell_velocities.h

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  37
  38 #ifndef GMX_MAXWELL_VELOCITIES
  39 #define GMX_MAXWELL_VELOCITIES
  40
  41 #include <cstdio>
  42
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/utility/real.h"
  45
  46 struct gmx_mtop_t;
  47
  48 /*! \brief
  49  * Generate Maxwellian velocities.
  50  *
  51  * \param[in] tempi Temperature to generate around
  52  * \param[in] seed  Random number generator seed
  53  * \param[in] mtop  Molecular Topology
  54  * \param[out] v    Velocities
  55  */
  56 void maxwell_speed(real tempi, unsigned int seed,
  57                    gmx_mtop_t *mtop, rvec v[]);
  58
  59 /*! \brief
  60  * Remove the center of mass motion in a set of coordinates.
  61  *
  62  * \param[out] log  File for printing debug information
  63  * \param[in]  natoms Number of atoms
  64  * \param[in]  mass   Atomic masses
  65  * \param[in]  x      Coordinates
  66  * \param[out] v      Velocities
  67  */
  68 void stop_cm(FILE *log, int natoms, real mass[], rvec x[], rvec v[]);
  69
  70 #endif