void init_rama(char *infile,char *topfile,t_xrama *xr) { static t_topology *top; real t; top=read_top(topfile); /*get_dih2(xr,top->idef.functype,&(top->idef.bondeds),&(top->atoms));*/ get_dih(xr,&(top->atoms)); get_dih_props(xr,&(top->idef)); xr->natoms=read_first_x(&xr->traj,infile,&t,&(xr->x),xr->box); xr->idef=&(top->idef); min_max(xr); calc_dihs(xr); }
t_topology *init_rama(char *infile,char *topfile,t_xrama *xr,int mult) { t_topology *top; int ePBC; real t; top=read_top(topfile,&xr->ePBC); /*get_dih2(xr,top->idef.functype,&(top->idef.bondeds),&(top->atoms));*/ get_dih(xr,&(top->atoms)); get_dih_props(xr,&(top->idef),mult); xr->natoms=read_first_x(&xr->traj,infile,&t,&(xr->x),xr->box); xr->idef=&(top->idef); min_max(xr); calc_dihs(xr); return top; }