PyObject *exterior_electron_density_region(PyObject *self, PyObject *args)
{
PyArrayObject* ai;
PyArrayObject* aatom_c;
PyArrayObject* beg_c;
PyArrayObject* end_c;
PyArrayObject* hh_c;
PyArrayObject* vdWrad;
if (!PyArg_ParseTuple(args, "OOOOOO", &ai, &aatom_c,
&beg_c, &end_c, &hh_c, &vdWrad))
return NULL;
long *aindex = LONGP(ai);
int natoms = PyArray_DIM(aatom_c, 0);
double *atom_c = DOUBLEP(aatom_c);
long *beg = LONGP(beg_c);
long *end = LONGP(end_c);
double *h_c = DOUBLEP(hh_c);
double *vdWradius = DOUBLEP(vdWrad);
int n[3], ij;
double pos[3];
for (int c = 0; c < 3; c++) { n[c] = end[c] - beg[c]; }
// loop over all points
for (int i = 0; i < n[0]; i++) {
pos[0] = (beg[0] + i) * h_c[0];
for (int j = 0; j < n[1]; j++) {
pos[1] = (beg[1] + j) * h_c[1];
ij = (i*n[1] + j)*n[2];
for (int k = 0; k < n[2]; k++) {
pos[2] = (beg[2] + k) * h_c[2];
aindex[ij + k] = (long) 1; /* assume outside the structure */
// loop over all atoms
for (int a=0; a < natoms; a++) {
double d = distance(atom_c + a*3, pos);
if (d < vdWradius[a]) {
aindex[ij + k] = (long) 0; /* this is inside */
a = natoms;
}
}
}
}
}
Py_RETURN_NONE;
}
static PyObject *
imageop_crop(PyObject *self, PyObject *args)
{
char *cp, *ncp;
short *nsp;
Py_Int32 *nlp;
int len, size, x, y, newx1, newx2, newy1, newy2, nlen;
int ix, iy, xstep, ystep;
PyObject *rv;
if ( !PyArg_ParseTuple(args, "s#iiiiiii", &cp, &len, &size, &x, &y,
&newx1, &newy1, &newx2, &newy2) )
return 0;
if ( size != 1 && size != 2 && size != 4 ) {
PyErr_SetString(ImageopError, "Size should be 1, 2 or 4");
return 0;
}
if ( !check_multiply_size(len, x, "x", y, "y", size) )
return 0;
xstep = (newx1 < newx2)? 1 : -1;
ystep = (newy1 < newy2)? 1 : -1;
nlen = (abs(newx2-newx1)+1)*(abs(newy2-newy1)+1)*size;
if ( !check_multiply_size(nlen, abs(newx2-newx1)+1, "abs(newx2-newx1)+1", abs(newy2-newy1)+1, "abs(newy2-newy1)+1", size) )
return 0;
rv = PyString_FromStringAndSize(NULL, nlen);
if ( rv == 0 )
return 0;
ncp = (char *)PyString_AsString(rv);
nsp = (short *)ncp;
nlp = (Py_Int32 *)ncp;
newy2 += ystep;
newx2 += xstep;
for( iy = newy1; iy != newy2; iy+=ystep ) {
for ( ix = newx1; ix != newx2; ix+=xstep ) {
if ( iy < 0 || iy >= y || ix < 0 || ix >= x ) {
if ( size == 1 )
*ncp++ = 0;
else
*nlp++ = 0;
} else {
if ( size == 1 )
*ncp++ = *CHARP(cp, x, ix, iy);
else if ( size == 2 )
*nsp++ = *SHORTP(cp, x, ix, iy);
else
*nlp++ = *LONGP(cp, x, ix, iy);
}
}
}
return rv;
}
static PyObject *
imageop_scale(PyObject *self, PyObject *args)
{
char *cp, *ncp;
short *nsp;
Py_Int32 *nlp;
int len, size, x, y, newx, newy, nlen;
int ix, iy;
int oix, oiy;
PyObject *rv;
if ( !PyArg_ParseTuple(args, "s#iiiii",
&cp, &len, &size, &x, &y, &newx, &newy) )
return 0;
if ( size != 1 && size != 2 && size != 4 ) {
PyErr_SetString(ImageopError, "Size should be 1, 2 or 4");
return 0;
}
if ( !check_multiply_size(len, x, "x", y, "y", size) )
return 0;
nlen = newx*newy*size;
if ( !check_multiply_size(nlen, newx, "newx", newy, "newy", size) )
return 0;
rv = PyString_FromStringAndSize(NULL, nlen);
if ( rv == 0 )
return 0;
ncp = (char *)PyString_AsString(rv);
nsp = (short *)ncp;
nlp = (Py_Int32 *)ncp;
for( iy = 0; iy < newy; iy++ ) {
for ( ix = 0; ix < newx; ix++ ) {
oix = ix * x / newx;
oiy = iy * y / newy;
if ( size == 1 )
*ncp++ = *CHARP(cp, x, oix, oiy);
else if ( size == 2 )
*nsp++ = *SHORTP(cp, x, oix, oiy);
else
*nlp++ = *LONGP(cp, x, oix, oiy);
}
}
return rv;
}
