src/kernel/genalg.h

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  35
  36 #ifndef _genalg_h
  37 #define _genalg_h
  38
  39 typedef struct {
  40   int  np;          /* Number of points           */
  41   int  atype;       /* Atom type                  */
  42   int  ptype;       /* Parameter type             */
  43   real rmin,rmax;   /* Minimum and maximum value  */
  44   real dr;
  45   real rval;        /* Current value              */
  46 } t_range;
  47
  48 typedef struct {
  49   int  NP,D;
  50   int  strategy;
  51   int  seed;
  52   int  ipop,gen;        /* Current population member and generation */
  53   int  imin;            /* Member with lowest energy */
  54   real CR,FF;
  55   real **pold,**pnew;   /* Old and new populations */
  56   real *best,*bestit,*cost,*tmp,*msf,*energy;
  57   tensor *pres;
  58   rvec *scale;
  59 } t_genalg;
  60
  61 enum { eseSIGMA, eseEPSILON, eseBHAMA, eseBHAMB, eseBHAMC,
  62        eseCELLX, eseCELLY, eseCELLZ, eseNR };
  63
  64 extern real value_rand(t_range *r,int *seed);
  65
  66 extern t_genalg *init_ga(FILE *fplog,const char *infile,int D,t_range range[]);
  67
  68 extern void update_ga(FILE *fpout_ptr,t_range range[],t_genalg *ga);
  69
  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);
  72
  73 extern real cost(tensor P,real MSF,real energy);
  74
  75 #endif