--- branches/development/src/nonbonded/SHAPES.cpp 2010/10/03 22:18:59 1505 +++ branches/development/src/nonbonded/SHAPES.cpp 2011/11/22 20:38:56 1665 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -85,22 +86,23 @@ namespace OpenMD { // add it to the map: AtomTypeProperties atp = atomType->getATP(); - pair::iterator, bool> ret; - ret = shapesMap.insert( pair(atp.ident, atomType)); - if (ret.second == false) { - sprintf( painCave.errmsg, - "SHAPES already had a previous entry with ident %d\n", - atp.ident); - painCave.severity = OPENMD_INFO; - painCave.isFatal = 0; - simError(); - } - - ShapesMap.insert( pair(atp.ident, sAtomType) ); - - } else if (atomType->isLennardJones()) { - d1 = getLJSigma(atomType) / sqrt(2.0); - e1 = getLJEpsilon(atomType); + if (atomType->isShape() ) { + pair::iterator, bool> ret; + ret = ShapesMap.insert( pair(atp.ident, atomType)); + if (ret.second == false) { + sprintf( painCave.errMsg, + "SHAPES already had a previous entry with ident %d\n", + atp.ident); + painCave.severity = OPENMD_INFO; + painCave.isFatal = 0; + simError(); + } + + ShapesMap.insert( pair(atp.ident, static_cast(atomType)) ); + + } else if (atomType->isLennardJones()) { + RealType d1 = getLJSigma(atomType) / sqrt(2.0); + RealType e1 = getLJEpsilon(atomType); } else { sprintf( painCave.errMsg, "SHAPES::addType was passed an atomType (%s) that does not\n"