/*
- *
+ *
* 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.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* GRoups of Organic Molecules in ACtion for Science
*/
#endif
-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 t_pbc *pbc, const 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)