extern "C" int readgrid_(float *vdata, int *nx, int *ny, int *nz,
float *x0, float *y0, float *z0, float *xx, float *yy, float *zz,
char *file, int fsize) {
float dx,dy,dz;
int gsize;
float v, vmin, vmax, vavg;
int navg = 0;
OBMol mol;
OBConversion conv;
conv.SetInFormat("cube");
std::string fname = file;
int blank = fname.find(" ");
//printf("%d,'%s'\n", blank, fname.substr(0,blank).c_str());
conv.ReadFile(&mol, fname.substr(0,blank).c_str());
//cout << mol.NumAtoms() << " atoms." << endl;
if (mol.HasData(OBGenericDataType::GridData)) {
std::vector<OBGenericData*> grids = mol.GetAllData(OBGenericDataType::GridData);
OBGridData *grid = dynamic_cast<OBGridData *> (grids[0]);
gsize = grid->GetNumberOfPoints();
grid->GetNumberOfPoints(*nx, *ny, *nz);
vector3 origin = grid->GetOriginVector();
*x0 = origin[0]; *y0 = origin[1]; *z0 = origin[2];
vector3 maxv = grid->GetMaxVector();
*xx = maxv[0]; *yy = maxv[1]; *zz = maxv[2];
dx=(*xx-*x0)/(*nx-1);
dy=(*yy-*y0)/(*ny-1);
dz=(*zz-*z0)/(*nz-1);
printf("%s %d=%d*%d*%d\n", grid->GetAttribute().c_str(), gsize, *nx, *ny, *nz);
printf("%f %f\n", grid->GetMinValue(), grid->GetMaxValue());
printf("%f,%f,%f\n", *x0,*y0,*z0);
printf("%f,%f,%f\n", *xx,*yy,*zz);
printf("%f,%f,%f\n", dx,dy,dz);
//vdata = (float *)calloc(gsize, sizeof(float));
/* this is for fortran, so reverse sense of slowest/fastest moving dimensions */
//for (int i=0; i<*nx; ++i) {
vmin = grid->GetValue(0,0,0);
vmax = vmin;
for (int i=0; i<*nz; ++i) {
for (int j=0; j<*ny; ++j) {
//for (int k=0; k<*nz; ++k) {
for (int k=0; k<*nx; ++k) {
//*vdata++ = grid->GetValue(i,j,k);
v = grid->GetValue(k,j,i);
if (v < 1e30 && v > -1e30) {
if (v < vmin) vmin = v;
if (v > vmax) vmax = v;
++navg;
vavg += v;
} else {
v = vmax * 1000; // just a guess
}
*vdata++ = v;
}
}
}
}
vavg = vavg/navg;
printf("min/avg/max = %f/%f/%f\n", vmin, vavg, vmax);
return 0;
}
