/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
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- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2012,2014, 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
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*/
#ifndef _ifunc_h
#define _ifunc_h
-#include "idef.h"
-#include "mdatom.h"
-#include "fcdata.h"
-#include "graph.h"
-#include "pbc.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
+#include "gromacs/legacyheaders/types/mdatom.h"
+#include "gromacs/topology/idef.h"
#ifdef __cplusplus
extern "C" {
#endif
+struct t_graph;
+struct t_pbc;
-typedef real t_ifunc(int nbonds,const t_iatom iatoms[],
- const t_iparams iparams[],
- const rvec x[],rvec f[],rvec fshift[],
- const t_pbc *pbc,const t_graph *g,
- real lambda,real *dvdlambda,
- const t_mdatoms *md,t_fcdata *fcd,
- int *ddgatindex);
+typedef real t_ifunc (int nbonds, const t_iatom iatoms[],
+ const t_iparams iparams[],
+ const rvec x[], rvec f[], rvec fshift[],
+ const struct t_pbc *pbc, const struct t_graph *g,
+ real lambda, real *dvdlambda,
+ const t_mdatoms *md, t_fcdata *fcd,
+ int *ddgatindex);
/*
- * The function type t_ifunc() calculates one interaction, using iatoms[]
- * and iparams. Within the function the number of atoms to be used is
- * known. Within the function only the atomid part of the iatoms[] array
- * is supplied, not the type field (see also t_ilist). The function
+ * The function type t_ifunc() calculates one interaction, using iatoms[]
+ * and iparams. Within the function the number of atoms to be used is
+ * known. Within the function only the atomid part of the iatoms[] array
+ * is supplied, not the type field (see also t_ilist). The function
* returns the potential energy. If pbc==NULL the coordinates in x are
* assumed to be such that no calculation of PBC is necessary,
* If pbc!=NULL a full PBC calculation is performed.
*/
typedef struct
{
- const char *name; /* the name of this function */
- const char *longname; /* The name for printing etc. */
- int nratoms; /* nr of atoms needed for this function */
- int nrfpA,nrfpB; /* number of parameters for this function. */
- /* this corresponds to the number of params in */
- /* iparams struct! (see idef.h) */
- /* A and B are for normal and free energy components respectively. */
- unsigned long flags; /* Flags (see above) */
- int nrnb_ind; /* index for nrnb (-1 if unknown) */
- t_ifunc *ifunc; /* the function it self */
+ const char *name; /* the name of this function */
+ const char *longname; /* The name for printing etc. */
+ int nratoms; /* nr of atoms needed for this function */
+ int nrfpA, nrfpB; /* number of parameters for this function. */
+ /* this corresponds to the number of params in */
+ /* iparams struct! (see idef.h) */
+ /* A and B are for normal and free energy components respectively. */
+ unsigned long flags; /* Flags (see above) */
+ int nrnb_ind; /* index for nrnb (-1 if unknown) */
+ t_ifunc *ifunc; /* the function it self */
} t_interaction_function;
#define NRFPA(ftype) (interaction_function[(ftype)].nrfpA)
#define NRFP(ftype) (NRFPA(ftype)+NRFPB(ftype))
#define NRAL(ftype) (interaction_function[(ftype)].nratoms)
-#define IS_CHEMBOND(ftype) (interaction_function[(ftype)].nratoms==2 && (interaction_function[(ftype)].flags & IF_CHEMBOND))
+#define IS_CHEMBOND(ftype) (interaction_function[(ftype)].nratoms == 2 && (interaction_function[(ftype)].flags & IF_CHEMBOND))
/* IS_CHEMBOND tells if function type ftype represents a chemical bond */
-/* IS_ANGLE tells if a function type ftype represents an angle
+/* IS_ANGLE tells if a function type ftype represents an angle
* Per Larsson, 2007-11-06
*/
-#define IS_ANGLE(ftype) (interaction_function[(ftype)].nratoms==3 && (interaction_function[(ftype)].flags & IF_ATYPE))
+#define IS_ANGLE(ftype) (interaction_function[(ftype)].nratoms == 3 && (interaction_function[(ftype)].flags & IF_ATYPE))
#define IS_VSITE(ftype) (interaction_function[(ftype)].flags & IF_VSITE)
#define IS_TABULATED(ftype) (interaction_function[(ftype)].flags & IF_TABULATED)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff