/*
Takes a list of unit reciprocal lattice vectors in crystal frame to the
specified detector-relative frame, subject to the conditions:
1) the reciprocal lattice vector must be able to satisfy a bragg condition
2) the associated diffracted beam must intersect the detector plane
Required Arguments:
gVec_c -- (n, 3) ndarray of n reciprocal lattice vectors in the CRYSTAL FRAME
rMat_d -- (3, 3) ndarray, the COB taking DETECTOR FRAME components to LAB FRAME
rMat_s -- (n, 3, 3) ndarray, the COB taking SAMPLE FRAME components to LAB FRAME
rMat_c -- (3, 3) ndarray, the COB taking CRYSTAL FRAME components to SAMPLE FRAME
tVec_d -- (3, 1) ndarray, the translation vector connecting LAB to DETECTOR
tVec_s -- (3, 1) ndarray, the translation vector connecting LAB to SAMPLE
tVec_c -- (3, 1) ndarray, the translation vector connecting SAMPLE to CRYSTAL
Outputs:
(m, 2) ndarray containing the intersections of m <= n diffracted beams
associated with gVecs
*/
static PyObject * gvecToDetectorXYArray(PyObject * self, PyObject * args)
{
PyArrayObject *gVec_c,
*rMat_d, *rMat_s, *rMat_c,
*tVec_d, *tVec_s, *tVec_c,
*beamVec;
PyArrayObject *result;
int dgc, drd, drs, drc, dtd, dts, dtc, dbv;
npy_intp npts, dims[2];
double *gVec_c_Ptr,
*rMat_d_Ptr, *rMat_s_Ptr, *rMat_c_Ptr,
*tVec_d_Ptr, *tVec_s_Ptr, *tVec_c_Ptr,
*beamVec_Ptr;
double *result_Ptr;
/* Parse arguments */
if ( !PyArg_ParseTuple(args,"OOOOOOOO",
&gVec_c,
&rMat_d, &rMat_s, &rMat_c,
&tVec_d, &tVec_s, &tVec_c,
&beamVec)) return(NULL);
if ( gVec_c == NULL ||
rMat_d == NULL || rMat_s == NULL || rMat_c == NULL ||
tVec_d == NULL || tVec_s == NULL || tVec_c == NULL ||
beamVec == NULL ) return(NULL);
/* Verify shape of input arrays */
dgc = PyArray_NDIM(gVec_c);
drd = PyArray_NDIM(rMat_d);
drs = PyArray_NDIM(rMat_s);
drc = PyArray_NDIM(rMat_c);
dtd = PyArray_NDIM(tVec_d);
dts = PyArray_NDIM(tVec_s);
dtc = PyArray_NDIM(tVec_c);
dbv = PyArray_NDIM(beamVec);
assert( dgc == 2 );
assert( drd == 2 && drs == 3 && drc == 2 );
assert( dtd == 1 && dts == 1 && dtc == 1 );
assert( dbv == 1 );
/* Verify dimensions of input arrays */
npts = PyArray_DIMS(gVec_c)[0];
if (npts != PyArray_DIM(rMat_s, 0)) {
PyErr_Format(PyExc_ValueError, "gVec_c and rMat_s length mismatch %d vs %d",
(int)PyArray_DIM(gVec_c, 0), (int)PyArray_DIM(rMat_s, 0));
return NULL;
}
assert( PyArray_DIMS(gVec_c)[1] == 3 );
assert( PyArray_DIMS(rMat_d)[0] == 3 && PyArray_DIMS(rMat_d)[1] == 3 );
assert( PyArray_DIMS(rMat_s)[1] == 3 && PyArray_DIMS(rMat_s)[2] == 3 );
assert( PyArray_DIMS(rMat_c)[0] == 3 && PyArray_DIMS(rMat_c)[1] == 3 );
assert( PyArray_DIMS(tVec_d)[0] == 3 );
assert( PyArray_DIMS(tVec_s)[0] == 3 );
assert( PyArray_DIMS(tVec_c)[0] == 3 );
assert( PyArray_DIMS(beamVec)[0] == 3 );
/* Allocate C-style array for return data */
// result_Ptr = malloc(2*npts*sizeof(double));
dims[0] = npts; dims[1] = 2;
result = (PyArrayObject*)PyArray_EMPTY(2,dims,NPY_DOUBLE,0);
/* Grab data pointers into various arrays */
gVec_c_Ptr = (double*)PyArray_DATA(gVec_c);
rMat_d_Ptr = (double*)PyArray_DATA(rMat_d);
rMat_s_Ptr = (double*)PyArray_DATA(rMat_s);
rMat_c_Ptr = (double*)PyArray_DATA(rMat_c);
tVec_d_Ptr = (double*)PyArray_DATA(tVec_d);
tVec_s_Ptr = (double*)PyArray_DATA(tVec_s);
tVec_c_Ptr = (double*)PyArray_DATA(tVec_c);
beamVec_Ptr = (double*)PyArray_DATA(beamVec);
result_Ptr = (double*)PyArray_DATA(result);
/* Call the computational routine */
gvecToDetectorXYArray_cfunc(npts, gVec_c_Ptr,
rMat_d_Ptr, rMat_s_Ptr, rMat_c_Ptr,
tVec_d_Ptr, tVec_s_Ptr, tVec_c_Ptr,
beamVec_Ptr,
result_Ptr);
/* Use the returned pointer to build the result object */
/* We do this since nadm may be less than npts and the result_Ptr
may not be the same as the one allocated earlier. */
/* if ( nadm < npts ) { */
/* new_result_Ptr = (double*)realloc(result_Ptr,2*nadm*sizeof(double)); */
/* if ( new_result_Ptr != NULL ) result_Ptr = new_result_Ptr; */
/* else */
/* assert( false ); /\* This really should never happen *\/ */
/* } */
/* assert( false ); /\* This really should never happen *\/ */
/* } */
/* dims[0] = nadm; */
/* dims[1] = 2; */
/* result = (PyArrayObject*)PyArray_SimpleNewFromData(2,dims,NPY_DOUBLE,result_Ptr); */
/* Build and return the nested data structure */
return((PyObject*)result);
}
/*
Takes a list of unit reciprocal lattice vectors in crystal frame to the
specified detector-relative frame, subject to the conditions:
1) the reciprocal lattice vector must be able to satisfy a bragg condition
2) the associated diffracted beam must intersect the detector plane
Required Arguments:
gVec_c -- (n, 3) ndarray of n reciprocal lattice vectors in the CRYSTAL FRAME
rMat_d -- (3, 3) ndarray, the COB taking DETECTOR FRAME components to LAB FRAME
rMat_s -- (n, 3, 3) ndarray, the COB taking SAMPLE FRAME components to LAB FRAME
rMat_c -- (3, 3) ndarray, the COB taking CRYSTAL FRAME components to SAMPLE FRAME
tVec_d -- (3, 1) ndarray, the translation vector connecting LAB to DETECTOR
tVec_s -- (3, 1) ndarray, the translation vector connecting LAB to SAMPLE
tVec_c -- (3, 1) ndarray, the translation vector connecting SAMPLE to CRYSTAL
Outputs:
(m, 2) ndarray containing the intersections of m <= n diffracted beams
associated with gVecs
*/
static PyObject * gvecToDetectorXYArray(PyObject * self, PyObject * args)
{
PyArrayObject *gVec_c,
*rMat_d, *rMat_s, *rMat_c,
*tVec_d, *tVec_s, *tVec_c,
*beamVec;
PyArrayObject *result;
int dgc, drd, drs, drc, dtd, dts, dtc, dbv;
npy_intp npts, dims[2];
double *gVec_c_Ptr,
*rMat_d_Ptr, *rMat_s_Ptr, *rMat_c_Ptr,
*tVec_d_Ptr, *tVec_s_Ptr, *tVec_c_Ptr,
*beamVec_Ptr;
double *result_Ptr;
/* Parse arguments */
if ( !PyArg_ParseTuple(args,"OOOOOOOO",
&gVec_c,
&rMat_d, &rMat_s, &rMat_c,
&tVec_d, &tVec_s, &tVec_c,
&beamVec)) return(NULL);
if ( gVec_c == NULL ||
rMat_d == NULL || rMat_s == NULL || rMat_c == NULL ||
tVec_d == NULL || tVec_s == NULL || tVec_c == NULL ||
beamVec == NULL ) return(NULL);
/* Verify shape of input arrays */
dgc = PyArray_NDIM(gVec_c);
drd = PyArray_NDIM(rMat_d);
drs = PyArray_NDIM(rMat_s);
drc = PyArray_NDIM(rMat_c);
dtd = PyArray_NDIM(tVec_d);
dts = PyArray_NDIM(tVec_s);
dtc = PyArray_NDIM(tVec_c);
dbv = PyArray_NDIM(beamVec);
assert( dgc == 2 );
assert( drd == 2 && drs == 3 && drc == 2 );
assert( dtd == 1 && dts == 1 && dtc == 1 );
assert( dbv == 1 );
/* Verify dimensions of input arrays */
npts = PyArray_DIMS(gVec_c)[0];
if (npts != PyArray_DIM(rMat_s, 0)) {
PyErr_Format(PyExc_ValueError, "gVec_c and rMat_s length mismatch %d vs %d",
(int)PyArray_DIM(gVec_c, 0), (int)PyArray_DIM(rMat_s, 0));
return NULL;
}
assert( PyArray_DIMS(gVec_c)[1] == 3 );
assert( PyArray_DIMS(rMat_d)[0] == 3 && PyArray_DIMS(rMat_d)[1] == 3 );
assert( PyArray_DIMS(rMat_s)[1] == 3 && PyArray_DIMS(rMat_s)[2] == 3 );
assert( PyArray_DIMS(rMat_c)[0] == 3 && PyArray_DIMS(rMat_c)[1] == 3 );
assert( PyArray_DIMS(tVec_d)[0] == 3 );
assert( PyArray_DIMS(tVec_s)[0] == 3 );
assert( PyArray_DIMS(tVec_c)[0] == 3 );
assert( PyArray_DIMS(beamVec)[0] == 3 );
/* Allocate C-style array for return data */
dims[0] = npts; dims[1] = 2;
result = (PyArrayObject*)PyArray_EMPTY(2,dims,NPY_DOUBLE,0);
/* Grab data pointers into various arrays */
gVec_c_Ptr = (double*)PyArray_DATA(gVec_c);
rMat_d_Ptr = (double*)PyArray_DATA(rMat_d);
rMat_s_Ptr = (double*)PyArray_DATA(rMat_s);
rMat_c_Ptr = (double*)PyArray_DATA(rMat_c);
tVec_d_Ptr = (double*)PyArray_DATA(tVec_d);
tVec_s_Ptr = (double*)PyArray_DATA(tVec_s);
tVec_c_Ptr = (double*)PyArray_DATA(tVec_c);
beamVec_Ptr = (double*)PyArray_DATA(beamVec);
result_Ptr = (double*)PyArray_DATA(result);
/* Call the computational routine */
gvecToDetectorXYArray_cfunc(npts, gVec_c_Ptr,
rMat_d_Ptr, rMat_s_Ptr, rMat_c_Ptr,
tVec_d_Ptr, tVec_s_Ptr, tVec_c_Ptr,
beamVec_Ptr,
result_Ptr);
/* Build and return the nested data structure */
return((PyObject*)result);
}
