--- branches/development/src/nonbonded/InteractionManager.cpp 2011/10/11 19:46:51 1656 +++ branches/development/src/nonbonded/InteractionManager.cpp 2012/05/18 21:44:02 1710 @@ -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 "nonbonded/InteractionManager.hpp" @@ -84,14 +85,13 @@ namespace OpenMD { atype1 = atomTypes->nextType(i1)) { // add it to the map: - AtomTypeProperties atp = atype1->getATP(); pair::iterator,bool> ret; - ret = typeMap_.insert( pair(atp.ident, atype1) ); + ret = typeMap_.insert( pair(atype1->getIdent(), atype1) ); if (ret.second == false) { sprintf( painCave.errMsg, "InteractionManager already had a previous entry with ident %d\n", - atp.ident); + atype1->getIdent()); painCave.severity = OPENMD_INFO; painCave.isFatal = 0; simError();