--- trunk/src/primitives/Molecule.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/primitives/Molecule.cpp 2013/07/19 21:25:45 1908 @@ -35,7 +35,7 @@ * * [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). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -55,9 +55,12 @@ namespace OpenMD { #include "utils/simError.h" namespace OpenMD { - Molecule::Molecule(int stampId, int globalIndex, const std::string& molName) - : stampId_(stampId), globalIndex_(globalIndex), moleculeName_(molName), - constrainTotalCharge_(false) { + Molecule::Molecule(int stampId, int globalIndex, const std::string& molName, + int region) : stampId_(stampId), + globalIndex_(globalIndex), + moleculeName_(molName), + region_(region), + constrainTotalCharge_(false) { } Molecule::~Molecule() {