//------------------------------------------------------------------------------
bool OBGaussianCubeFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(pmol==NULL)
return false;
ostream &ofs = *pConv->GetOutStream();
OBMol &mol = *pmol;
char buffer[BUFF_SIZE];
string str;
stringstream errorMsg;
// first two lines are comments
str = mol.GetTitle();
if (str.empty())
ofs << "*****" << endl;
else
ofs << str << endl;
ofs << endl; // line 2
OBGridData *gd = (OBGridData*)mol.GetData(OBGenericDataType::GridData);
if (gd == NULL) {
errorMsg << "The molecule has no grid.";
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obWarning);
return false;
}
int nx, ny, nz;
double origin[3], xAxis[3], yAxis[3], zAxis[3];
gd->GetAxes(xAxis, yAxis, zAxis);
gd->GetNumberOfPoints(nx, ny, nz);
gd->GetOriginVector(origin);
// line 3: number of atoms, origin x y z
snprintf(buffer, BUFF_SIZE,"%5d%12.6f%12.6f%12.6f", - static_cast<signed int> (mol.NumAtoms()),
origin[0]*ANGSTROM_TO_BOHR, origin[1]*ANGSTROM_TO_BOHR, origin[2]*ANGSTROM_TO_BOHR);
ofs << buffer << endl;
// line 4: number of points x direction, axis x direction x y z
snprintf(buffer, BUFF_SIZE,"%5d%12.6f%12.6f%12.6f", nx,
xAxis[0]*ANGSTROM_TO_BOHR, xAxis[1]*ANGSTROM_TO_BOHR, xAxis[2]*ANGSTROM_TO_BOHR);
ofs << buffer << endl;
// line 5: number of points y direction, axis y direction x y z
snprintf(buffer, BUFF_SIZE,"%5d%12.6f%12.6f%12.6f", ny,
yAxis[0]*ANGSTROM_TO_BOHR, yAxis[1]*ANGSTROM_TO_BOHR, yAxis[2]*ANGSTROM_TO_BOHR);
ofs << buffer << endl;
// line 6: number of points z direction, axis z direction x y z
snprintf(buffer, BUFF_SIZE,"%5d%12.6f%12.6f%12.6f", nz,
zAxis[0]*ANGSTROM_TO_BOHR, zAxis[1]*ANGSTROM_TO_BOHR, zAxis[2]*ANGSTROM_TO_BOHR);
ofs << buffer << endl;
// Atom lines: atomic number, ?, X, Y, Z
FOR_ATOMS_OF_MOL (atom, mol) {
double *coordPtr = atom->GetCoordinate();
snprintf(buffer, BUFF_SIZE,"%5d%12.6f%12.6f%12.6f%12.6f", atom->GetAtomicNum(),
static_cast<double>(atom->GetAtomicNum()),
coordPtr[0]*ANGSTROM_TO_BOHR, coordPtr[1]*ANGSTROM_TO_BOHR, coordPtr[2]*ANGSTROM_TO_BOHR);
ofs << buffer << endl;
}
//------------------------------------------------------------------------------
bool OBOpenDXCubeFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(pmol==NULL)
return false;
ostream &ofs = *pConv->GetOutStream();
OBMol &mol = *pmol;
char buffer[BUFF_SIZE];
string str;
stringstream errorMsg;
OBGridData *gd = (OBGridData*)mol.GetData(OBGenericDataType::GridData);
if (gd == NULL) {
errorMsg << "The molecule has no grid.";
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obWarning);
return false;
}
// APBS-style OpenDX Multigrid
// First some comments
ofs << "# Data from Open Babel " << BABEL_VERSION << "\n";
str = mol.GetTitle();
if (str.empty())
ofs << "# Molecule Title: *****" << "\n";
else
ofs << "# Molecule Title: " << str << "\n";
int nx, ny, nz;
double origin[3], xAxis[3], yAxis[3], zAxis[3];
gd->GetAxes(xAxis, yAxis, zAxis);
gd->GetNumberOfPoints(nx, ny, nz);
gd->GetOriginVector(origin);
// data line 1: # of points in x, y, z (nx, ny, nz)
snprintf(buffer, BUFF_SIZE, "object 1 class gridpositions counts %5d %5d %5d", nx, ny, nz);
ofs << buffer << "\n";
// data line 2: origin (x, y, z)
snprintf(buffer, BUFF_SIZE,"origin %12.6f %12.6f %12.6f",
origin[0], origin[1], origin[2]);
ofs << buffer << "\n";
// data line 3: x-displacement
snprintf(buffer, BUFF_SIZE,"delta %12.6f %12.6f %12.6f",
xAxis[0], xAxis[1], xAxis[2]);
ofs << buffer << "\n";
// data line 4: y-displacement
snprintf(buffer, BUFF_SIZE,"delta %12.6f %12.6f %12.6f",
yAxis[0], yAxis[1], yAxis[2]);
ofs << buffer << "\n";
// data line 5: z-displacement
snprintf(buffer, BUFF_SIZE,"delta %12.6f %12.6f %12.6f",
zAxis[0], zAxis[1], zAxis[2]);
ofs << buffer << "\n";
// data line 6: # of points in x, y, z (nx, ny, nz)
snprintf(buffer, BUFF_SIZE, "object 2 class gridconnections counts %5d %5d %5d", nx, ny, nz);
ofs << buffer << "\n";
// data line 7: total # of points
snprintf(buffer, BUFF_SIZE, "object 3 class array type double rank 0 items %5d data follows", nx*ny*nz);
ofs << buffer << "\n";
// The cube(s)
double value;
unsigned int count = 1;
for (int i = 0; i < nx; ++i)
{
for (int j = 0; j < ny; ++j)
{
for (int k = 0; k < nz; ++k)
{
value = gd->GetValue(i, j, k);
snprintf(buffer, BUFF_SIZE," %12.5E", value);
if (count % 3 == 0)
ofs << buffer << "\n";
else
ofs << buffer;
count++;
} // z-axis
} // y-axis
} // x-axis
if (count % 3 != 0)
ofs << "\n";
ofs << "attribute \"dep\" string \"positions\"\n";
ofs << "object \"regular positions regular connections\" class field\n";
ofs << "component \"positions\" value 1\n";
ofs << "component \"connections\" value 2\n";
ofs << "component \"data\" value 3\n";
return true;
}
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;
}