--- /dev/null
- real *lagr, /* The Lagrange multipliers */
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2018, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
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+
+#ifndef GMX_MDLIB_SHAKE_H
+#define GMX_MDLIB_SHAKE_H
+
+#include "gromacs/mdlib/constr.h"
+#include "gromacs/topology/idef.h"
+
+struct t_inputrec;
+
+/* Abstract type for SHAKE that is defined only in the file that uses it */
+typedef struct gmx_shakedata *gmx_shakedata_t;
+
+gmx_shakedata_t shake_init();
+/* Initializes and return the SHAKE data structure */
+
+gmx_bool bshakef(FILE *log, /* Log file */
+ gmx_shakedata_t shaked, /* Total number of atoms */
+ real invmass[], /* Atomic masses */
+ int nblocks, /* The number of shake blocks */
+ int sblock[], /* The shake blocks */
+ t_idef *idef, /* The interaction def */
+ t_inputrec *ir, /* Input record */
+ rvec x_s[], /* Coords before update */
+ rvec prime[], /* Output coords */
+ t_nrnb *nrnb, /* Performance measure */
++ real * const lagr, /* The Lagrange multipliers */
+ real lambda, /* FEP lambda */
+ real *dvdlambda, /* FEP force */
+ real invdt, /* 1/delta_t */
+ rvec *v, /* Also constrain v if v!=NULL */
+ gmx_bool bCalcVir, /* Calculate r x m delta_r */
+ tensor vir_r_m_dr, /* sum r x m delta_r */
+ gmx_bool bDumpOnError, /* Dump debugging stuff on error*/
+ int econq); /* which type of constraint is occurring */
+/* Shake all the atoms blockwise. It is assumed that all the constraints
+ * in the idef->shakes field are sorted, to ascending block nr. The
+ * sblock array points into the idef->shakes.iatoms field, with block 0
+ * starting
+ * at sblock[0] and running to ( < ) sblock[1], block n running from
+ * sblock[n] to sblock[n+1]. Array sblock should be large enough.
+ * Return TRUE when OK, FALSE when shake-error
+ */
+
+void cshake(const int iatom[], int ncon, int *nnit, int maxnit,
+ const real dist2[], real xp[], const real rij[], const real m2[], real omega,
+ const real invmass[], const real tt[], real lagr[], int *nerror);
+/* Regular iterative shake */
+
+#endif