src/gromacs/mdlib/shake.h

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \libinternal \file
  36  * \brief Declares interface to SHAKE code.
  37  *
  38  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  39  * \author Berk Hess <hess@kth.se>
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdlib
  42  * \inlibraryapi
  43  */
  44
  45 #ifndef GMX_MDLIB_SHAKE_H
  46 #define GMX_MDLIB_SHAKE_H
  47
  48 #include "gromacs/topology/block.h"
  49 #include "gromacs/topology/idef.h"
  50
  51 struct gmx_domdec_t;
  52 struct t_inputrec;
  53 struct t_mdatoms;
  54 struct t_nrnb;
  55
  56 namespace gmx
  57 {
  58
  59 enum class ConstraintVariable : int;
  60
  61 /* Abstract type for SHAKE that is defined only in the file that uses it */
  62 struct shakedata;
  63
  64 /*! \brief Initializes and return the SHAKE data structure */
  65 shakedata* shake_init();
  66
  67 //! Destroy SHAKE. Needed to solve memory leaks.
  68 void done_shake(shakedata* d);
  69
  70 //! Make SHAKE blocks when not using DD.
  71 void make_shake_sblock_serial(shakedata* shaked, const t_idef* idef, const t_mdatoms& md);
  72
  73 //! Make SHAKE blocks when using DD.
  74 void make_shake_sblock_dd(shakedata* shaked, const t_ilist* ilcon, const gmx_domdec_t* dd);
  75
  76 /*! \brief Shake all the atoms blockwise. It is assumed that all the constraints
  77  * in the idef->shakes field are sorted, to ascending block nr. The
  78  * sblock array points into the idef->shakes.iatoms field, with block 0
  79  * starting
  80  * at sblock[0] and running to ( < ) sblock[1], block n running from
  81  * sblock[n] to sblock[n+1]. Array sblock should be large enough.
  82  * Return TRUE when OK, FALSE when shake-error
  83  */
  84 bool constrain_shake(FILE*              log,          /* Log file                       */
  85                      shakedata*         shaked,       /* Total number of atoms  */
  86                      const real         invmass[],    /* Atomic masses          */
  87                      const t_idef&      idef,         /* The interaction def            */
  88                      const t_inputrec&  ir,           /* Input record                   */
  89                      const rvec         x_s[],        /* Coords before update           */
  90                      rvec               xprime[],     /* Output coords when constraining x */
  91                      rvec               vprime[],     /* Output coords when constraining v */
  92                      t_nrnb*            nrnb,         /* Performance measure          */
  93                      real               lambda,       /* FEP lambda                   */
  94                      real*              dvdlambda,    /* FEP force                    */
  95                      real               invdt,        /* 1/delta_t                    */
  96                      rvec*              v,            /* Also constrain v if v!=NULL  */
  97                      bool               bCalcVir,     /* Calculate r x m delta_r      */
  98                      tensor             vir_r_m_dr,   /* sum r x m delta_r            */
  99                      bool               bDumpOnError, /* Dump debugging stuff on error*/
 100                      ConstraintVariable econq);       /* which type of constraint is occurring */
 101
 102 /*! \brief Regular iterative shake */
 103 void cshake(const int  iatom[],
 104             int        ncon,
 105             int*       nnit,
 106             int        maxnit,
 107             const real dist2[],
 108             real       xp[],
 109             const real rij[],
 110             const real m2[],
 111             real       omega,
 112             const real invmass[],
 113             const real tt[],
 114             real       lagr[],
 115             int*       nerror);
 116
 117 } // namespace gmx
 118
 119 #endif