double cal_energy(double *xx, double *yy, int n1, int n2, int nc, double *cell){
double energy;
int status;
FILE *fp2 ,*fp3;
fp2=fopen("geo.gen","w"); write_gen(fp2,n1,n2,nc,xx,yy,cell,"Pt","Ru","C"); fclose(fp2);
status=system("dftb+>dftb_screen");
energy=grep_energy();
fp3 =fopen("geo_end.gen","r"); read_gen(fp3,n1,n2,nc,xx,yy);fclose(fp3);
printf("Energy= %12.4f\n",energy);
return grep_energy();
}
void gen_initialize(generation &geninit, int &spop, int &apop, int &idnumber, const int &aleaspace, const int &n_param, const vector<parameters> ¶ms, const double &lambda) {
if(aleaspace==0) {
///Populate the space with equidistant values. First generation
int geninit_nindividuals = (int)pow(spop,n_param);
geninit.construct(geninit_nindividuals, n_param, idnumber, lambda);
///Determination of parameters_equally_spaced
mat samples = doe_uniform(spop, n_param, params);
for(int j=0; j<n_param; j++) {
for(int i=0; i<geninit.size(); i++) {
geninit.pop[i].p(j) = samples(i,j);
}
}
}
if(aleaspace==1) {
///Populate the space with equidistant values. First generation
int geninit_nindividuals = (int)pow(spop,n_param);
geninit.construct(geninit_nindividuals, n_param, idnumber, lambda);
///Determination of parameters_equally_spaced
mat samples = doe_uniform_limit(spop, n_param, params);
for(int j=0; j<n_param; j++) {
for(int i=0; i<geninit.size(); i++) {
geninit.pop[i].p(j) = samples(i,j);
}
}
}
else if(aleaspace==2) {
int geninit_nindividuals=apop;
geninit.construct(geninit_nindividuals, n_param, idnumber, lambda);
///Determination of random values
///Determination of parameters_equally_spaced
mat samples = doe_random(geninit_nindividuals, n_param, params);
for(int j=0; j<n_param; j++) {
for(int i=0; i<geninit.size(); i++) {
geninit.pop[i].p(j) = samples(i,j);
}
}
}
else if(aleaspace==3) {
mat samples;
read_gen(apop, samples, n_param);
int geninit_nindividuals=apop;
geninit.construct(geninit_nindividuals, n_param, idnumber, lambda);
for(int j=0; j<n_param; j++) {
for(int i=0; i<geninit.size(); i++) {
geninit.pop[i].p(j) = samples(i,j);
}
}
}
}
int main
( int argc,
char **argv
)
{
char *gen_file;
int dprint;
int i, j;
dprint = 0;
if (argc>1 && strcmp(argv[1],"-d")==0)
{ dprint = 1;
argc -= 1;
argv += 1;
}
if (!(gen_file = argv[1]) || argv[2])
{ usage();
}
read_gen(gen_file,0,1);
switch (type)
{
case 's':
{
printf("\nGenerator matrix in %s (sparse representation):\n\n",gen_file);
printf("Column order (message bits at end):\n");
for (j = 0; j<N; j++)
{ if (j%20==0) printf("\n");
printf(" %3d",cols[j]);
}
printf("\n\n");
printf("Row order:\n");
for (i = 0; i<M; i++)
{ if (i%20==0) printf("\n");
printf(" %3d",rows[i]);
}
printf("\n\n");
if (dprint)
{ mod2dense *Ld, *Ud;
Ld = mod2dense_allocate(M,M);
Ud = mod2dense_allocate(M,N);
mod2sparse_to_dense(L,Ld);
mod2sparse_to_dense(U,Ud);
printf("L:\n\n");
mod2dense_print(stdout,Ld);
printf("\n");
printf("U:\n\n");
mod2dense_print(stdout,Ud);
printf("\n");
}
else
{ printf("L:\n\n");
mod2sparse_print(stdout,L);
printf("\n");
printf("U:\n\n");
mod2sparse_print(stdout,U);
printf("\n");
}
break;
}
case 'd': case 'm':
{
if (type=='d')
{ printf("\nGenerator matrix in %s (dense representation):\n\n",gen_file);
}
if (type=='m')
{ printf("\nGenerator matrix in %s (mixed representation):\n\n",gen_file);
}
printf("Column order (message bits at end):\n");
for (j = 0; j<N; j++)
{ if (j%20==0) printf("\n");
printf(" %3d",cols[j]);
}
printf("\n\n");
printf (type=='d' ? "Inv(A) X B:\n\n" : "Inv(A):\n\n");
mod2dense_print(stdout,G);
printf("\n");
break;
}
default:
{ fprintf(stderr,"Unknown type of generator matrix file\n");
exit(1);
}
}
return 0;
}
