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43 #include "../visibility.h"
55 typedef real t_ifunc(int nbonds,const t_iatom iatoms[],
56 const t_iparams iparams[],
57 const rvec x[],rvec f[],rvec fshift[],
58 const t_pbc *pbc,const t_graph *g,
59 real lambda,real *dvdlambda,
60 const t_mdatoms *md,t_fcdata *fcd,
64 * The function type t_ifunc() calculates one interaction, using iatoms[]
65 * and iparams. Within the function the number of atoms to be used is
66 * known. Within the function only the atomid part of the iatoms[] array
67 * is supplied, not the type field (see also t_ilist). The function
68 * returns the potential energy. If pbc==NULL the coordinates in x are
69 * assumed to be such that no calculation of PBC is necessary,
70 * If pbc!=NULL a full PBC calculation is performed.
71 * If g!=NULL it is used for determining the shift forces.
72 * With domain decomposition ddgatindex can be used for getting global
73 * atom numbers for warnings and error messages.
74 * ddgatindex is NULL when domain decomposition is not used.
80 #define IF_CONSTRAINT 1<<2
81 #define IF_CHEMBOND 1<<3
84 #define IF_TABULATED 1<<6
85 #define IF_LIMZERO 1<<7
86 /* These flags tell to some of the routines what can be done with this
88 * With IF_BOND a bonded interaction will be calculated.
89 * With IF_BTYPE grompp can convert the bond to a Morse potential.
90 * With IF_BTYPE or IF_ATYPE the bond/angle can be converted to
91 * a constraint or used for vsite parameter determination by grompp.
92 * IF_LIMZERO indicates that for a bonded interaction the potential
93 * does goes to zero for large distances, thus if such an interaction
94 * it not assigned to any node by the domain decompostion, the simulation
95 * still continue, if mdrun has been told so.
99 const char *name; /* the name of this function */
100 const char *longname; /* The name for printing etc. */
101 int nratoms; /* nr of atoms needed for this function */
102 int nrfpA,nrfpB; /* number of parameters for this function. */
103 /* this corresponds to the number of params in */
104 /* iparams struct! (see idef.h) */
105 /* A and B are for normal and free energy components respectively. */
106 unsigned long flags; /* Flags (see above) */
107 int nrnb_ind; /* index for nrnb (-1 if unknown) */
108 t_ifunc *ifunc; /* the function it self */
109 } t_interaction_function;
111 #define NRFPA(ftype) (interaction_function[(ftype)].nrfpA)
112 #define NRFPB(ftype) (interaction_function[(ftype)].nrfpB)
113 #define NRFP(ftype) (NRFPA(ftype)+NRFPB(ftype))
114 #define NRAL(ftype) (interaction_function[(ftype)].nratoms)
116 #define IS_CHEMBOND(ftype) (interaction_function[(ftype)].nratoms==2 && (interaction_function[(ftype)].flags & IF_CHEMBOND))
117 /* IS_CHEMBOND tells if function type ftype represents a chemical bond */
119 /* IS_ANGLE tells if a function type ftype represents an angle
120 * Per Larsson, 2007-11-06
122 #define IS_ANGLE(ftype) (interaction_function[(ftype)].nratoms==3 && (interaction_function[(ftype)].flags & IF_ATYPE))
123 #define IS_VSITE(ftype) (interaction_function[(ftype)].flags & IF_VSITE)
125 #define IS_TABULATED(ftype) (interaction_function[(ftype)].flags & IF_TABULATED)
128 extern const t_interaction_function interaction_function[F_NRE];
129 /* initialised interaction functions descriptor */