Esempi in C++ (Cpp) per get_dih

Esempio n. 1

File: nrama.c Progetto: Chadi-akel/cere

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);
}

Esempio n. 2

File: nrama.c Progetto: BioinformaticsArchive/GromPy

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;
}