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40 static char *SRCID_init_sh_h = "$Id$";
46 atom_id shell; /* The shell id */
47 atom_id nucl1,nucl2,nucl3; /* The nuclei connected to the shell */
48 real k; /* force constant */
49 real k_1; /* 1 over force constant */
52 extern t_shell *init_shells(FILE *log,int start,int homenr,
53 t_idef *idef,t_mdatoms *md,int *nshell);
55 extern int relax_shells(FILE *log,t_commrec *cr,bool bVerbose,
56 int mdstep,t_parm *parm,bool bDoNS,bool bStopCM,
57 t_topology *top,real ener[],
58 rvec x[],rvec vold[],rvec v[],rvec vt[],rvec f[],
59 rvec buf[],t_mdatoms *md,t_nsborder *nsb,t_nrnb *nrnb,
60 t_graph *graph,t_groups *grps,tensor vir_part,
62 int nshell,t_shell shells[],t_forcerec *fr,
63 char *traj,real t,real lambda,rvec mu_tot,
64 int natoms,matrix box,bool *bConverged);