static PyObject *minmax(PyObject *self, PyObject *args) {
int molid, frame;
PyObject *selected;
if (!PyArg_ParseTuple(args, (char *)"iiO!",
&molid, &frame, &PyTuple_Type, &selected))
return NULL; // bad args
VMDApp *app = get_vmdapp();
AtomSel *sel = sel_from_py(molid, frame, selected, app);
if (!sel) return NULL;
const Timestep *ts = app->moleculeList->mol_from_id(molid)->get_frame(frame);
if (!ts) {
PyErr_SetString(PyExc_ValueError, "No coordinates in selection");
delete sel;
return NULL;
}
float min[3], max[3];
int rc = measure_minmax(sel->num_atoms, sel->on, ts->pos, NULL, min, max);
delete sel;
if (rc < 0) {
PyErr_SetString(PyExc_ValueError, measure_error(rc));
return NULL;
}
PyObject *mintuple, *maxtuple, *result;
mintuple = PyTuple_New(3);
maxtuple = PyTuple_New(3);
result = PyTuple_New(2);
for (int i=0; i<3; i++) {
PyTuple_SET_ITEM(mintuple, i, PyFloat_FromDouble(min[i]));
PyTuple_SET_ITEM(maxtuple, i, PyFloat_FromDouble(max[i]));
}
PyTuple_SET_ITEM(result, 0, mintuple);
PyTuple_SET_ITEM(result, 1, maxtuple);
return result;
}
int measure_surface(AtomSel *sel, MoleculeList *mlist,
const float *framepos,
const double gridsz,
const double radius,
const double depth,
int **surface, int *n_surf ) {
int i;
if (!sel) return MEASURE_ERR_NOSEL;
if (sel->num_atoms == 0) return MEASURE_ERR_NOATOMS;
// compute the axis aligned aligned bounding box for the selected atoms
int sel_count = 0;
for(i=0; i < sel->num_atoms; i++) {
if (sel->on[i]) {
sel_count++;
}
}
int *sel_ind = new int[sel_count];
float *coords = new float[sel_count*3];
int j=0;
int k=0;
int ind=0;
for(i=0; i < sel->num_atoms; i++) {
if (sel->on[i]) {
sel_ind[j++] = i;
coords[k++] = framepos[ind];
coords[k++] = framepos[ind+1];
coords[k++] = framepos[ind+2];
}
ind += 3;
}
Timestep *ts = sel->timestep(mlist);
double a = ts->a_length;
double b = ts->b_length;
double c = ts->c_length;
double alpha = ts->alpha;
double beta = ts->beta;
double gamma = ts->gamma;
bool periodic = true;
if (a == 0 || b == 0 || c == 0
|| alpha == 0 || beta == 0 || gamma == 0) {
periodic = false;
float min_coord[3];
float max_coord[3];
measure_minmax(sel->num_atoms, sel->on, framepos, NULL, min_coord, max_coord);
a = max_coord[0] - min_coord[0];
b = max_coord[1] - min_coord[1];
c = max_coord[2] - min_coord[2];
alpha = beta = gamma = 90;
}
printf("Periodic: %f %f %f %f %f %f\n",a,b,c,alpha,beta,gamma);
measure_surface_int(gridsz, radius, depth, periodic,
a,b,c,alpha,beta,gamma,
sel_ind,coords,sel_count,
surface, n_surf);
printf("Done!\n");
return MEASURE_NOERR;
}
