-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
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+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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*/
#ifndef _constr_h
#define _constr_h
-#include "typedefs.h"
-#include "types/commrec.h"
+
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
+struct t_pbc;
+
enum
{
econqCoord, /* Constrain coordinates (mass weighted) */
real dOH, real dHH);
/* Initializes and returns a structure with SETTLE parameters */
-void csettle(gmx_settledata_t settled,
- int nsettle, /* Number of settles */
- t_iatom iatoms[], /* The settle iatom list */
- const t_pbc *pbc, /* PBC data pointer, can be NULL */
- real b4[], /* Old coordinates */
- real after[], /* New coords, to be settled */
- real invdt, /* 1/delta_t */
- real *v, /* Also constrain v if v!=NULL */
- int calcvir_atom_end, /* Calculate r x m delta_r up to this atom */
- tensor vir_r_m_dr, /* sum r x m delta_r */
- int *xerror,
- t_vetavars *vetavar /* variables for pressure control */
+void csettle(gmx_settledata_t settled,
+ int nsettle, /* Number of settles */
+ t_iatom iatoms[], /* The settle iatom list */
+ const struct t_pbc *pbc, /* PBC data pointer, can be NULL */
+ real b4[], /* Old coordinates */
+ real after[], /* New coords, to be settled */
+ real invdt, /* 1/delta_t */
+ real *v, /* Also constrain v if v!=NULL */
+ int calcvir_atom_end, /* Calculate r x m delta_r up to this atom */
+ tensor vir_r_m_dr, /* sum r x m delta_r */
+ int *xerror,
+ t_vetavars *vetavar /* variables for pressure control */
);
void settle_proj(gmx_settledata_t settled, int econq,
int nsettle, t_iatom iatoms[],
- const t_pbc *pbc, /* PBC data pointer, can be NULL */
+ const struct t_pbc *pbc, /* PBC data pointer, can be NULL */
rvec x[],
rvec *der, rvec *derp,
int CalcVirAtomEnd, tensor vir_r_m_dder,
* of coordinates working on settle type constraint.
*/
-void cshake(atom_id iatom[], int ncon, int *nnit, int maxnit,
- real dist2[], real xp[], real rij[], real m2[], real omega,
- real invmass[], real tt[], real lagr[], int *nerror);
+void cshake(const atom_id 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 */
void crattle(atom_id iatom[], int ncon, int *nnit, int maxnit,
gmx_ekindata_t *ekind,
t_commrec *cr,
gmx_int64_t step, int delta_step,
+ real step_scaling,
t_mdatoms *md,
rvec *x, rvec *xprime, rvec *min_proj,
gmx_bool bMolPBC, matrix box,
* step + delta_step is the step at which the final configuration
* is meant to be; for update delta_step = 1.
*
+ * step_scaling can be used to update coordinates based on the time
+ * step multiplied by this factor. Thus, normally 1.0 is passed. The
+ * SD1 integrator uses 0.5 in one of its calls, to correct positions
+ * for half a step of changed velocities.
+ *
* If v!=NULL also constrain v by adding the constraint corrections / dt.
*
* If vir!=NULL calculate the constraint virial.
gmx_lincsdata_t lincsd, t_mdatoms *md,
t_commrec *cr,
rvec *x, rvec *xprime, rvec *min_proj,
- matrix box, t_pbc *pbc,
+ matrix box, struct t_pbc *pbc,
real lambda, real *dvdlambda,
real invdt, rvec *v,
gmx_bool bCalcVir, tensor vir_r_m_dr,
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff