static enum efp_result
set_coord_points(struct frag *frag, const double *coord)
{
if (frag->n_atoms < 3) {
efp_log("fragment must contain at least three atoms");
return EFP_RESULT_FATAL;
}
double ref[9] = {
frag->lib->atoms[0].x, frag->lib->atoms[0].y, frag->lib->atoms[0].z,
frag->lib->atoms[1].x, frag->lib->atoms[1].y, frag->lib->atoms[1].z,
frag->lib->atoms[2].x, frag->lib->atoms[2].y, frag->lib->atoms[2].z
};
vec_t p1;
mat_t rot1, rot2;
efp_points_to_matrix(coord, &rot1);
efp_points_to_matrix(ref, &rot2);
rot2 = mat_transpose(&rot2);
frag->rotmat = mat_mat(&rot1, &rot2);
p1 = mat_vec(&frag->rotmat, VEC(frag->lib->atoms[0].x));
/* center of mass */
frag->x = coord[0] - p1.x;
frag->y = coord[1] - p1.y;
frag->z = coord[2] - p1.z;
update_fragment(frag);
return EFP_RESULT_SUCCESS;
}
static void
compute_lhs(const struct efp *efp, double *c, int conj)
{
size_t i, ii, j, jj, offset_i, offset_j;
size_t n = 3 * efp->n_polarizable_pts;
for (i = 0, offset_i = 0; i < efp->n_frag; i++) {
for (ii = 0; ii < efp->frags[i].n_polarizable_pts; ii++, offset_i++) {
for (j = 0, offset_j = 0; j < efp->n_frag; j++) {
for (jj = 0; jj < efp->frags[j].n_polarizable_pts; jj++, offset_j++) {
if (i == j) {
if (ii == jj) {
copy_matrix(c, n, offset_i, offset_j,
&mat_identity);
} else {
copy_matrix(c, n, offset_i, offset_j,
&mat_zero);
}
continue;
}
const struct polarizable_pt *pt_i =
efp->frags[i].polarizable_pts + ii;
mat_t m = get_int_mat(efp, i, j, ii, jj);
if (conj)
m = mat_trans_mat(&pt_i->tensor, &m);
else
m = mat_mat(&pt_i->tensor, &m);
mat_negate(&m);
copy_matrix(c, n, offset_i, offset_j, &m);
}}}}
}
static enum efp_result
set_coord_points(struct frag *frag, const double *coord)
{
/* allow fragments with less than 3 atoms by using multipole points of
* ghost atoms; multipole points have the same coordinates as atoms */
if (frag->n_multipole_pts < 3) {
efp_log("fragment must contain at least three atoms");
return EFP_RESULT_FATAL;
}
double ref[9] = {
frag->lib->multipole_pts[0].x,
frag->lib->multipole_pts[0].y,
frag->lib->multipole_pts[0].z,
frag->lib->multipole_pts[1].x,
frag->lib->multipole_pts[1].y,
frag->lib->multipole_pts[1].z,
frag->lib->multipole_pts[2].x,
frag->lib->multipole_pts[2].y,
frag->lib->multipole_pts[2].z
};
vec_t p1;
mat_t rot1, rot2;
efp_points_to_matrix(coord, &rot1);
efp_points_to_matrix(ref, &rot2);
rot2 = mat_transpose(&rot2);
frag->rotmat = mat_mat(&rot1, &rot2);
p1 = mat_vec(&frag->rotmat, VEC(frag->lib->multipole_pts[0].x));
/* center of mass */
frag->x = coord[0] - p1.x;
frag->y = coord[1] - p1.y;
frag->z = coord[2] - p1.z;
update_fragment(frag);
return EFP_RESULT_SUCCESS;
}
static void rotate_step(size_t a1, size_t a2, double angle, vec_t *angmom, mat_t *rotmat)
{
mat_t rot = { 1.0, 0.0, 0.0,
0.0, 1.0, 0.0,
0.0, 0.0, 1.0 };
double cosa = cos(angle);
double sina = sin(angle);
mat_set(&rot, a1, a1, cosa);
mat_set(&rot, a2, a2, cosa);
mat_set(&rot, a1, a2, sina);
mat_set(&rot, a2, a1, -sina);
*angmom = mat_vec(&rot, angmom);
/* transpose */
mat_set(&rot, a1, a2, -sina);
mat_set(&rot, a2, a1, sina);
*rotmat = mat_mat(rotmat, &rot);
}
double R_rlm_rand(double *X, double *y, int *N, int *P,
int *Boot_Samp, int *Nres,
int *M, int *size_boot, double *ours, double *full,
double *Beta_m, double *Beta_s, double *Scale,
int *Seed, int *calc_full,
double *C, double *Psi_c, int *max_it,
int *converged_mm,
int *groups, int *n_group, int *k_fast_s)
{
void initialize_mat(double **a, int n, int m);
void initialize_vec(double *a, int n);
void R_S_rlm(double *X, double *y, int *n, int *P,
int *nres, int *max_it,
double *SCale, double *beta_s, double *beta_m,
int *converged_mm,
int *seed_rand, double *C, double *Psi_c,
int *Groups, int *N_group, int *K_fast_s);
double Psi_reg(double,double);
double Psi_reg_prime(double,double);
double Chi_prime(double,double);
double Chi(double,double);
void sampler_i(int, int, int *);
int inverse(double **,double **, int);
void matias_vec_vec(double **, double *, double *, int);
void scalar_mat(double **, double, double **, int, int);
void scalar_vec(double *, double, double *, int);
void sum_mat(double **,double **, double **, int, int);
void sum_vec(double *, double *, double *, int);
void dif_mat(double **, double **, double **, int , int );
void dif_vec(double *, double *, double *, int);
void mat_vec(double **, double *, double *, int, int);
void mat_mat(double **, double **, double **, int, int, int);
// void disp_vec(double *, int);
// void disp_mat(double **, int, int);
// void disp_mat_i(int **, int, int);
// void disp_vec(double *, int);
/* double **xb; */
double *Xb, **xb;
int **boot_samp;
double **x, **x2, **x3, **x4, *beta_m, *beta_s,*beta_aux;
double *Fi, *res, *res_s, *w, *ww, dummyscale, scale;
double *v, *v2, *v_aux, *yb; // , timefinish, timestart;
double u,u2,s,c,Psi_constant;
// double test_chi=0, test_psi=0;
int n,p,m,seed; // ,*indices;
int nboot=*size_boot;
// int fake_p = 0;
register int i,j,k;
setbuf(stdout,NULL);
c = *C; Psi_constant = *Psi_c;
n = *N; p = *P; m = *M; seed = *Seed;
boot_samp = (int **) malloc(m * sizeof(int*) );
for(i=0;i<m;i++)
boot_samp[i] = (int*) malloc(nboot *sizeof(int));
// indices = (int *) malloc( n * sizeof(int) );
v = (double *) malloc( p * sizeof(double) );
v2 = (double *) malloc( p * sizeof(double) );
v_aux = (double *) malloc( p * sizeof(double) );
yb = (double *) malloc( n * sizeof(double) );
Xb = (double*) malloc( n * p * sizeof(double) );
x = (double **) malloc ( n * sizeof(double *) );
xb = (double **) malloc ( n * sizeof(double *) );
Fi = (double *) malloc ( n * sizeof(double) );
res = (double *) malloc ( n * sizeof(double) );
res_s = (double *) malloc ( n * sizeof(double) );
ww = (double *) malloc ( n * sizeof(double) );
w = (double *) malloc ( n * sizeof(double) );
x2 = (double **) malloc ( p * sizeof(double *) );
x3 = (double **) malloc ( p * sizeof(double *) );
x4 = (double **) malloc ( p * sizeof(double *) );
beta_aux = (double *) malloc( p * sizeof(double) );
beta_m = (double *) malloc( p * sizeof(double) );
beta_s = (double *) malloc( p * sizeof(double) );
for(i=0;i<n;i++) {
x[i] = (double*) malloc (p * sizeof(double) );
xb[i] = (double*) malloc ((p+1) * sizeof(double) );
};
for(i=0;i<p;i++) {
x2[i] = (double*) malloc (p * sizeof(double) );
x3[i] = (double*) malloc (p * sizeof(double) );
x4[i] = (double*) malloc (p * sizeof(double) );
};
/* copy X into x for easier handling */
for(i=0;i<n;i++)
for(j=0;j<p;j++)
x[i][j]=X[j*n+i];
/* calculate robust regression estimates */
for(i=0;i<m;i++)
for(j=0;j<nboot;j++)
boot_samp[i][j]=Boot_Samp[j*m+i]-1;
R_S_rlm(X, y, N, P, Nres, max_it, &scale, Beta_s, Beta_m,
converged_mm, &seed, &c,
Psi_c, groups, n_group, k_fast_s);
*Scale = scale;
/* get M-fitted values in Fi */
mat_vec(x,Beta_m,Fi,n,p);
/* get residuals of M-est in res */
dif_vec(y,Fi,res,n);
/* get S-fitted values in res_s */
mat_vec(x,Beta_s,res_s,n,p);
/* get residuals of S-est in res_s */
dif_vec(y,res_s,res_s,n);
/* set auxiliary matrices to zero */
initialize_mat(x3, p, p);
initialize_mat(x4, p, p);
initialize_vec(v, p);
u2 = 0.0;
/* calculate correction matrix */
for(i=0;i<n;i++) {
u = res[i]/scale ;
w[i] = Psi_reg(u,Psi_constant)/res[i];
matias_vec_vec(x2,x[i],x[i],p);
scalar_mat(x2,Psi_reg_prime(u,Psi_constant),
x2,p,p);
sum_mat(x3,x2,x3,p,p);
matias_vec_vec(x2,x[i],x[i],p);
scalar_mat(x2,w[i],x2,p,p);
sum_mat(x4,x2,x4,p,p);
scalar_vec(x[i],Psi_reg_prime(u,Psi_constant)*u,v_aux,p);
sum_vec(v,v_aux,v,p);
u2 += Chi_prime(u, c) * u;
};
/* scalar_vec(v, .5 * (double) (n-p) * scale / u2 , v, p); */
scalar_vec(v, .5 * (double) n * scale / u2 , v, p);
inverse(x3,x2,p);
mat_mat(x2,x4,x3,p,p,p);
mat_vec(x2,v,v2,p,p);
scalar_mat(x3,scale,x3,p,p);
/* the correction matrix is now in x3 */
/* the correction vector is now in v2 */
/* start the bootstrap replications */
for(i=0;i<m;i++) {
/* change the seed! */
++seed;
// sampler_i(n,nboot,indices);
// for(j=0;j<nboot; j++)
// indices[j]=boot_samp[i][j];
/* get pseudo observed y's */
for(j=0;j<nboot;j++) /* xb[j][p] = */
yb[j] = y[boot_samp[i][j]];
for(j=0;j<nboot;j++)
for(k=0;k<p;k++) {
// xb[j][k] = x[boot_samp[i][j]][k];
// Xb[k*nboot+j] = X[k*n + indices[j]];
Xb[k*nboot+j] = x[boot_samp[i][j]][k];
xb[j][k] = Xb[k*nboot+j];
};
/* calculate full bootstrap estimate */
if( *calc_full == 1 )
R_S_rlm(Xb,yb,&nboot,P,Nres,max_it,&dummyscale,
beta_s,beta_m,converged_mm,&seed,&c,
Psi_c, groups, n_group, k_fast_s);
/* void R_S_rlm(double *X, double *y, int *n, int *P,
int *nres, int *max_it,
double *SCale, double *beta_s, double *beta_m,
int *converged_mm,
int *seed_rand, double *C, double *Psi_c,
int *Groups, int *N_group, int *K_fast_s) */
/* double *C, double *Psi_c, int *max_it,
int *groups, int *n_group, int *k_fast_s); */
// HERE
/* disp_mat(xb, nboot,p); */
// disp_vec(yb,nboot);
// Rprintf("\nfull scale: %f", dummyscale);
/* calculate robust bootsrap */
scalar_vec(v,0.0,v,p); /* v <- 0 */
scalar_mat(x2,0.0,x2,p,p); /* x2 <- 0 */
s = 0.0;
for(j=0;j<nboot;j++) {
scalar_vec(xb[j],yb[j]*w[boot_samp[i][j]],v_aux,p);
sum_vec(v,v_aux,v,p);
matias_vec_vec(x4,xb[j],xb[j],p);
scalar_mat(x4,w[boot_samp[i][j]],x4,p,p);
sum_mat(x2,x4,x2,p,p);
s += Chi(res_s[boot_samp[i][j]] / scale , c);
};
/* s = s * scale / .5 / (double) (nboot - p) ; */
s = s * scale / .5 / (double) n;
inverse(x2,x4,p); /* x4 <- x2^-1 */
mat_vec(x4,v,v_aux,p,p); /* v_aux <- x4 * v */
dif_vec(v_aux,Beta_m,v_aux,p); /* v_aux <- v_aux - beta_m */
/* v has the robust bootstrapped vector, correct it */
mat_vec(x3,v_aux,v,p,p); /* v <- x3 * v_aux */
scalar_vec(v2,s-scale,v_aux,p);
sum_vec(v_aux,v,v,p);
/* store the betas (splus-wise!) */
for(j=0;j<p;j++) {
ours[j*m+i]=v[j];
if( *calc_full == 1 )
// full[j*m+i]=beta_m[j]-Beta_m[j];
full[j*m+i]=beta_m[j];
};
};
for(i=0;i<m;i++)
free(boot_samp[i]);
free(boot_samp);
for(i=0;i<n;i++) {
free(x[i]);
free(xb[i]);
};
for(i=0;i<p;i++) {
free(x2[i]);
free(x3[i]);
free(x4[i]);
};
free(x) ;free(x2);free(xb);
free(x3);free(x4);
free(beta_aux);free(beta_m);free(beta_s);
free(w);free(ww);free(Fi);free(res);
free(v);free(v2);free(v_aux);free(yb);
free(res_s);
free(Xb);
return(0);
}
