void get_index(t_atoms *atoms, const char *fnm, int ngrps, int isize[], atom_id *index[], char *grpnames[]) { char ***gnames; t_blocka *grps = NULL; int *grpnr; snew(grpnr, ngrps); snew(gnames, 1); if (fnm != NULL) { grps = init_index(fnm, gnames); } else if (atoms) { snew(grps, 1); snew(grps->index, 1); analyse(atoms, grps, gnames, FALSE, FALSE); } else { gmx_incons("You need to supply a valid atoms structure or a valid index file name"); } rd_groups(grps, *gnames, grpnames, ngrps, isize, index, grpnr); }
void rd_index_nrs(char *statfile,int ngrps,int isize[], atom_id *index[],char *grpnames[],int grpnr[]) { char **gnames; t_blocka *grps; if (!statfile) gmx_fatal(FARGS,"No index file specified"); grps=init_index(statfile,&gnames); rd_groups(grps,gnames,grpnames,ngrps,isize,index,grpnr); }
void rd_index(const char *statfile, int ngrps, int isize[], atom_id *index[], char *grpnames[]) { char **gnames; t_blocka *grps; int *grpnr; snew(grpnr, ngrps); if (!statfile) { gmx_fatal(FARGS, "No index file specified"); } grps = init_index(statfile, &gnames); rd_groups(grps, gnames, grpnames, ngrps, isize, index, grpnr); }