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 namespace gmx
  49 {
  50 class MDLogger;
  51 }
  52
  53 /*! \brief
  54  * Generate Maxwellian velocities.
  55  *
  56  * \param[in] tempi Temperature to generate around
  57  * \param[in] seed  Random number generator seed
  58  * \param[in] mtop  Molecular Topology
  59  * \param[out] v    Velocities
  60  * \param[in] logger Handle to logging interface.
  61  */
  62 void maxwell_speed(real tempi, unsigned int seed, gmx_mtop_t* mtop, rvec v[], const gmx::MDLogger& logger);
  63
  64 /*! \brief
  65  * Remove the center of mass motion in a set of coordinates.
  66  *
  67  * \param[in]  logger Handle to logging interface.
  68  * \param[in]  natoms Number of atoms
  69  * \param[in]  mass   Atomic masses
  70  * \param[in]  x      Coordinates
  71  * \param[out] v      Velocities
  72  */
  73 void stop_cm(const gmx::MDLogger& logger, int natoms, real mass[], rvec x[], rvec v[]);
  74
  75 #endif