real get_theta_el(real ekin,int *seed,FILE *fp,char *fn)
{
static t_p2Ddata *p2Ddata = NULL;
real r,theta;
int eindex,tindex;
if (p2Ddata == NULL)
p2Ddata = read_p2Ddata(fn);
/* Get energy index by binary search */
if ((eindex = my_bsearch(ekin,p2Ddata->nener,p2Ddata->ener,TRUE)) >= 0) {
/* Start with random number */
r = rando(seed);
/* Do binary search in the energy table */
if ((tindex = my_bsearch(r,p2Ddata->n2Ddata,p2Ddata->prob[eindex],FALSE)) >= 0) {
theta = p2Ddata->data[eindex][tindex];
if (fp)
fprintf(fp,"%8.3f %8.3f\n",theta,r);
return theta;
}
}
return 0;
}
real band_ener(int *seed,FILE *fp,char *fn)
{
static real *ener = NULL;
static real *prob = NULL;
static int nener;
int eindex;
real r;
/* Read data at first call, misuse read_cross function */
if (prob == NULL)
nener = read_cross(fn,&ener,&prob,1.0);
r = rando(seed);
if ((eindex = my_bsearch(r,nener,prob,FALSE)) >= 0) {
#ifdef DEBUG
if (eindex >= nener)
gmx_fatal(FARGS,"r = %f, prob[0] = %f, prob[%d] = %f",r,
prob[0],prob[nener-1]);
#endif
if (fp)
fprintf(fp,"%8.3f %8.3f\n",ener[eindex],r);
return ener[eindex];
}
return 0;
}
real get_q_inel(real ekin,real omega,int *seed,FILE *fp,char *fn)
{
static t_pq_inel *pq = NULL;
int eindex,oindex,tindex;
real r,theta;
if (pq == NULL)
pq = read_pq(fn);
/* Get energy index by binary search */
if ((eindex = my_bsearch(ekin,pq->nener,pq->ener,TRUE)) >= 0) {
#ifdef DEBUG
if (eindex >= pq->nener)
gmx_fatal(FARGS,"eindex out of range (%d >= %d)",eindex,pq->nener);
#endif
/* Do binary search in the energy table */
if ((oindex = my_bsearch(omega,pq->nomega,pq->omega[eindex],FALSE)) >= 0) {
#ifdef DEBUG
if (oindex >= pq->nomega)
gmx_fatal(FARGS,"oindex out of range (%d >= %d)",oindex,pq->nomega);
#endif
/* Start with random number */
r = rando(seed);
if ((tindex = my_bsearch(r,pq->nq,pq->prob[eindex][oindex],FALSE)) >= 0) {
#ifdef DEBUG
if (tindex >= pq->nq)
gmx_fatal(FARGS,"tindex out of range (%d >= %d)",tindex,pq->nq);
#endif
theta = pq->q[eindex][oindex][tindex];
if (fp)
fprintf(fp,"get_q_inel: %8.3f %8.3f\n",theta,r);
return theta;
}
}
}
return 0;
}
real get_omega(real ekin,int *seed,FILE *fp,char *fn)
{
static t_p2Ddata *p2Ddata = NULL;
real r,ome,fx,fy;
int eindex,oindex;
if (p2Ddata == NULL)
p2Ddata = read_p2Ddata(fn);
/* Get energy index by binary search */
if ((eindex = my_bsearch(ekin,p2Ddata->nener,p2Ddata->ener,TRUE)) >= 0) {
#ifdef DEBUG
if (eindex >= p2Ddata->nener)
gmx_fatal(FARGS,"eindex (%d) out of range (max %d) in get_omega",
eindex,p2Ddata->nener);
#endif
/* Start with random number */
r = rando(seed);
/* Do binary search in the energy table */
if ((oindex = my_bsearch(r,p2Ddata->n2Ddata,p2Ddata->prob[eindex],TRUE)) >= 0) {
#ifdef DEBUG
if (oindex >= p2Ddata->n2Ddata)
gmx_fatal(FARGS,"oindex (%d) out of range (max %d) in get_omega",
oindex,p2Ddata->n2Ddata);
#endif
fy = ((r-p2Ddata->prob[eindex][oindex])/
(p2Ddata->prob[eindex][oindex+1]-p2Ddata->prob[eindex][oindex]));
ome = interpolate2D(p2Ddata->nener,p2Ddata->n2Ddata,p2Ddata->ener,
p2Ddata->data,ekin,fy,
eindex,oindex);
/* ome = p2Ddata->data[eindex][oindex];*/
if (fp)
fprintf(fp,"%8.3f %8.3f\n",ome,r);
return ome;
}
}
return 0;
}
int test_search(int *arr, int size, int value)
{
int a, b;
a = my_lsearch(arr, size, value);
b = my_bsearch(arr, size, value);
if (a == b) {
printf("ok\n");
return 1;
} else {
printf("missmatch\n");
return 0;
}
}
real cross_el(real ekin,real rho,char *fn)
{
static real *ener = NULL;
static real *cross = NULL;
static int nel;
int eindex;
/* Read data at first call, convert A^2 to nm^2 */
if (cross == NULL)
nel = read_cross(fn,&ener,&cross,rho*0.01);
/* Compute index with binary search */
if ((eindex = my_bsearch(ekin,nel,ener,FALSE)) >= 0) {
#ifdef DEBUG
if (eindex >= nel)
gmx_fatal(FARGS,"ekin = %f, ener[0] = %f, ener[%d] = %f",ekin,
ener[0],ener[nel-1]);
#endif
return cross[eindex];
}
return 0;
}
