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36 #ifndef GMX_MDLIB_SHAKE_H
37 #define GMX_MDLIB_SHAKE_H
39 #include "gromacs/mdlib/constr.h"
40 #include "gromacs/topology/idef.h"
44 /* Abstract type for SHAKE that is defined only in the file that uses it */
45 typedef struct gmx_shakedata *gmx_shakedata_t;
47 gmx_shakedata_t shake_init();
48 /* Initializes and return the SHAKE data structure */
50 gmx_bool bshakef(FILE *log, /* Log file */
51 gmx_shakedata_t shaked, /* Total number of atoms */
52 real invmass[], /* Atomic masses */
53 int nblocks, /* The number of shake blocks */
54 int sblock[], /* The shake blocks */
55 t_idef *idef, /* The interaction def */
56 t_inputrec *ir, /* Input record */
57 rvec x_s[], /* Coords before update */
58 rvec prime[], /* Output coords */
59 t_nrnb *nrnb, /* Performance measure */
60 real * const lagr, /* The Lagrange multipliers */
61 real lambda, /* FEP lambda */
62 real *dvdlambda, /* FEP force */
63 real invdt, /* 1/delta_t */
64 rvec *v, /* Also constrain v if v!=NULL */
65 gmx_bool bCalcVir, /* Calculate r x m delta_r */
66 tensor vir_r_m_dr, /* sum r x m delta_r */
67 gmx_bool bDumpOnError, /* Dump debugging stuff on error*/
68 int econq); /* which type of constraint is occurring */
69 /* Shake all the atoms blockwise. It is assumed that all the constraints
70 * in the idef->shakes field are sorted, to ascending block nr. The
71 * sblock array points into the idef->shakes.iatoms field, with block 0
73 * at sblock[0] and running to ( < ) sblock[1], block n running from
74 * sblock[n] to sblock[n+1]. Array sblock should be large enough.
75 * Return TRUE when OK, FALSE when shake-error
78 void cshake(const int iatom[], int ncon, int *nnit, int maxnit,
79 const real dist2[], real xp[], const real rij[], const real m2[], real omega,
80 const real invmass[], const real tt[], real lagr[], int *nerror);
81 /* Regular iterative shake */