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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
40 int np; /* Number of points */
41 int atype; /* Atom type */
42 int ptype; /* Parameter type */
43 real rmin,rmax; /* Minimum and maximum value */
45 real rval; /* Current value */
52 int ipop,gen; /* Current population member and generation */
53 int imin; /* Member with lowest energy */
55 real **pold,**pnew; /* Old and new populations */
56 real *best,*bestit,*cost,*tmp,*msf,*energy;
61 enum { eseSIGMA, eseEPSILON, eseBHAMA, eseBHAMB, eseBHAMC,
62 eseCELLX, eseCELLY, eseCELLZ, eseNR };
64 extern real value_rand(t_range *r,int *seed);
66 extern t_genalg *init_ga(FILE *fplog,const char *infile,int D,t_range range[]);
68 extern void update_ga(FILE *fpout_ptr,t_range range[],t_genalg *ga);
70 extern gmx_bool print_ga(FILE *fp,t_genalg *ga,real msf,tensor pres,rvec scale,
71 real energy,t_range range[],real tol);
73 extern real cost(tensor P,real MSF,real energy);