void simulation::drawtraj(repere* R){
IntervalVector curf(4);
IntervalVector nextf(4);
for(int i=0;i<dataf.size()-1;i++){
curf=dataf[i];
nextf=dataf[i+1];
R->DrawLine(curf[0].mid(),curf[1].mid(),nextf[0].mid(),nextf[1].mid(),QPen(Qt::blue));
}
}
void read_sf(float *x, int nx, int ny, int nz, float scale, float temp, CREFL *refl, int nrefl, int usepsi)
{
int count, p, q, r, used;
float dsq, fh, fk, fl, s, t;
fcomplex f, /*ww,*/ fsym;
int nsymop = 0;
char buf[100];
int i, k; /* k = 3, quadratic splines */
double psi;
int /*n_i[3],*/ N[4];
k = usepsi + 2;
N[1] = 2*nx;
N[2] = ny;
N[3] = nz;
/* nextf is a logical function used to read structure factors.
* If nextf is true, the arguments have returned the indices and
* value of the next structure factor in the input list.
* If nextf is false, there are no more structure factors.
*
* xpnd is a logical function used to apply symmetry relations
* to structure factors. If xpnd is true, a symmetry operator
* has been applied and the indices and value of the related
* structure factor have been returned. If xpnd is false, there
* are no more symmetry operators to apply for this hkl.
*/
s = (float)scale;
t = (float)(temp/4.0);
used = count = 0;
while (nextf(hin, &f, count, refl, nrefl))
{
count++;
fh = (float)hin[0];
fk = (float)hin[1];
fl = (float)hin[2];
dsq = fh*(fh*g11+fk*g12+fl*g13) + fk*(fk*g22+fl*g23) + g33*fl*fl;
if ((dsq <= dsqmax) && (dsq >= dsqmin))
{
used++;
f.re = (float)(s*exp(-t*dsq)*f.re);
f.im = (float)(s*exp(-t*dsq)*f.im);
if (usepsi)
{
psi = 1.;
for (i = 0; i < 3; ++i)
{
psi *= psi_(hin[i], N[i + 1], k);
}
f.re /= (float)psi;
f.im /= (float)psi;
}
/*
* the following is a complex exponent
* it is different from the above which is correct
* summer-1990
* cexp (&ww, -t*dsq);
* c_mul(f,ww,f);
* f.re *= s;
* f.im *= s;
*/
nsymop = 0;
while (xpnd(hin, hout, &f, &fsym, nsymop))
{
p = hout[0];
if (p < 0)
{
sprintf(buf, "Error in symmetry expansion\n");
Logger::log(buf);
sprintf(buf, "position %d hin= %d %d %d hout= %d %d %d\n",
nsymop+1, hin[0], hin[1], hin[2], hout[0], hout[1], hout[2]);
Logger::log(buf);
return;
}
q = hout[1];
r = hout[2];
if (p >= nx)
{
if (nx != 1)
{
expansion_error(nsymop);
}
return;
}
else
if (abs(q) >= ny)
{
if (ny != 1)
{
expansion_error(nsymop);
}
return;
}
else
if (abs(r) >= nz)
{
if (nz != 1)
{
expansion_error(nsymop);
}
return;
}
else
{
if (q < 0)
{
q += ny;
}
if (r < 0)
{
r += nz;
}
x[2*(r*nx*ny + q*nx + p)] = fsym.re;
x[2*(r*nx*ny + q*nx + p)+1] = fsym.im;
if (p <= 0)
{
/* Fill in the 0,-k,-l reflections by conjugate symmetry */
q = -hout[1];
r = -hout[2];
if (q < 0)
{
q += ny;
}
if (r < 0)
{
r += nz;
}
x[2*(r*nx*ny + q*nx)] = fsym.re;
x[2*(r*nx*ny + q*nx)+1] = -fsym.im;
}
}
nsymop++;
}
}
}
sprintf(buf, " %d structure factors used out of %d in input.\n\n", used, count);
Logger::log(buf);
}
