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40 static char *SRCID_force_h = "$Id$";
46 #ident "@(#) force.h 1.53 5/15/97"
47 #endif /* HAVE_IDENT */
55 extern void calc_vir(FILE *log,int nxf,rvec x[],rvec f[],tensor vir,
57 /* Calculate virial for nxf atoms, and add it to vir */
59 extern void f_calc_vir(FILE *log,int i0,int i1,rvec x[],rvec f[],tensor vir,
60 t_commrec *cr,t_graph *g,rvec shift_vec[]);
61 /* Calculate virial taking periodicity into account */
63 extern t_forcerec *mk_forcerec(void);
65 extern void make_tables(FILE *fp,t_forcerec *fr,bool bVerbose,char *fn);
66 /* Make tables for inner loops. When bVerbose the tables are printed
70 extern void pr_forcerec(FILE *log,t_forcerec *fr,t_commrec *cr);
72 extern void init_forcerec(FILE *log,
82 /* The Force rec struct must be created with mk_forcerec
83 * The booleans have the following meaning:
84 * bSetQ: Copy the charges [ only necessary when they change ]
85 * bMolEpot: Use the free energy stuff per molecule
88 extern void update_forcerec(FILE *log,t_forcerec *fr,matrix box);
89 /* Updates parameters in the forcerec that are time dependent */
91 extern void set_avcsix(FILE *log,t_forcerec *fr,t_mdatoms *mdatoms);
92 /* Compute the average C6 param for LJ corrections */
94 extern void ns(FILE *log,
109 /* Call the neighborsearcher */
111 extern void force(FILE *log,
125 real epot[], bool bVerbose,
135 /* Call all the force routines */
137 /* Routine from fnbf.m4 */
138 extern void do_fnbf(FILE *log,t_commrec *cr,t_forcerec *fr,
139 rvec x[],rvec f[],t_mdatoms *md,
140 real egnb[],real egcoul[],rvec box_size,
141 t_nrnb *nrnb,real lambda,real *dvdlambda,
144 #endif /* _force_h */