static PyObject *
_lineshape_lorentz(PyObject *self, PyObject *args, PyObject *keywds)
{
int f;
double w, xc = 0.0;
static char *kwlist[] = {"x", "w", "xc", "y", NULL};
PyObject *ox, *oy=Py_None;
PyArrayObject *x, *y;
if(! PyArg_ParseTupleAndKeywords(args, keywds, "Od|dO", kwlist,
&ox, &w, &xc, &oy))
return PyErr_Format(PyExc_RuntimeError, "lorentz: invalid parameters");
if((f = PyFloat_Check(ox)) || PyInt_Check(ox)) {
/* scalar arguments -- always *return* Float result */
double xa[1], ya[1];
if(f)
xa[0] = PyFloat_AS_DOUBLE(ox);
else
xa[0] = (double)PyInt_AS_LONG(ox);
Py_BEGIN_ALLOW_THREADS;
lorentz(1, xa, ya, w, xc);
Py_END_ALLOW_THREADS;
Py_DECREF(ox);
return PyFloat_FromDouble(ya[0]);
} else {
/* array conversion */
if(! ((x = NA_InputArray(ox, tFloat64, C_ARRAY))
&& (y = NA_OptionalOutputArray(oy, tFloat64, C_ARRAY, x))))
return 0;
if(x->nd != 1)
return PyErr_Format(_Error, "lorentz: x must be scalar or 1d array.");
if (!PyArray_SAMESHAPE(x, y))
return PyErr_Format(_Error, "lorentz: x and y numarray must have same length.");
/* calculate profile */
{
double *xa = PyArray_DATA(x);
double *ya = PyArray_DATA(y);
Py_BEGIN_ALLOW_THREADS;
lorentz(x->dimensions[0], xa, ya, w, xc);
Py_END_ALLOW_THREADS;
}
/* cleanup and return */
Py_XDECREF(x);
return NA_ReturnOutput(oy, y);
}
}
int main()
{
int times;
double step;
printf("Please input the data in follow order: \n\r (times step) \n\r");
scanf("%d %lf",×,&step);
lorentz(times,step);
return 0;
}
void spectrum(int *npts, double pts[][CRD_SIZE], double xmin, double xmax, double xstp, int ntrans, double trans[][CRD_SIZE])
{
int i, j;
double x = 0.;
double sum = 0.;
*npts=abs( (xmax - xmin) / xstp ) + 1;
for (i=0; i<*npts; i++)
{
x = xmin + (double)i * xstp;
sum = 0.;
for (j=0; j<ntrans; j++)
{
sum+=lorentz(x, trans[j][0], trans[j][1], trans[j][2]);
}
pts[i][0] = x;
pts[i][1] = sum;
}
}
