From 40c1c2b2af9307b42de0fe9cb5d6dbd61afe8b88 Mon Sep 17 00:00:00 2001 From: graham Date: Thu, 22 Jan 2009 20:30:38 +0000 Subject: [PATCH] XYZ files should be in angstroms, scaling appropriately. --- .../molecule/moleculeCloud/moleculeCloud.C | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C index 96fc51c42a..c187806f40 100644 --- a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C +++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C @@ -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; } }