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use simple cube format for molecules with single grid #2580

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use simple cube format for molecules with single grid #2580

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c6529e9
use simple cube format for molecules with simple grid
alfC Mar 29, 2023
abe198f
make flag constant
alfC Mar 29, 2023
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26 changes: 18 additions & 8 deletions src/formats/gausscubeformat.cpp
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Expand Up @@ -588,9 +588,17 @@ bool OBGaussianCubeFormat::ReadMolecule( OBBase* pOb, OBConversion* pConv )
gd->GetNumberOfPoints(nx, ny, nz);
gd->GetOriginVector(origin);

// negAtoms keeps track of the two variants of the cube format, for single grid (false) or multiple grid (true)
const bool negAtoms = (pmol->GetAllData(OBGenericDataType::GridData).size() > 1);

// 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);
if(negAtoms) {
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);
} else {
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
Expand Down Expand Up @@ -618,14 +626,16 @@ bool OBGaussianCubeFormat::ReadMolecule( OBBase* pOb, OBConversion* pConv )
}

vector<OBGenericData*> grids = pmol->GetAllData(OBGenericDataType::GridData);
snprintf(buffer, BUFF_SIZE," %5lu", (unsigned long)grids.size());
ofs << buffer << flush;
for (unsigned int l = 1; l <= grids.size(); ++l)
{
snprintf(buffer, BUFF_SIZE," %3d", l);
if(negAtoms) {
snprintf(buffer, BUFF_SIZE," %5lu", (unsigned long)grids.size());
ofs << buffer << flush;
for (unsigned int l = 1; l <= grids.size(); ++l)
{
snprintf(buffer, BUFF_SIZE," %3d", l);
ofs << buffer << flush;
}
ofs << endl;
}
ofs << endl;

for (unsigned int l = 0; l < grids.size(); ++l)
{
Expand Down