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XYZ files should be in angstroms, scaling appropriately.

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This commit is contained in:
graham
2009-01-22 20:30:38 +00:00
parent bd4d8db171
commit 40c1c2b2af
1 changed files with 4 additions and 4 deletions
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8
src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C
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@ -1176,7 +1176,7 @@ void Foam::moleculeCloud::writeXYZ(const fileName& fName) const
{
OFstream str(fName);
str<< nSites() << nl << "moleculeCloud sites" << nl;
str<< nSites() << nl << "moleculeCloud site positions in angstroms" << nl;
const_iterator mol(this->begin());
@ -1187,9 +1187,9 @@ void Foam::moleculeCloud::writeXYZ(const fileName& fName) const
const point& sP = mol().sitePositions()[i];
str<< pot_.siteIdList()[constProps(mol().id()).siteIds()[i]]
<< ' ' << sP.x()
<< ' ' << sP.y()
<< ' ' << sP.z()
<< ' ' << sP.x()*1e10
<< ' ' << sP.y()*1e10
<< ' ' << sP.z()*1e10
<< nl;
}
}