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root/OpenMD/trunk/src/primitives/Molecule.cpp
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Comparing trunk/src/primitives/Molecule.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1908 by gezelter, Fri Jul 19 21:25:45 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 55 | Line 55 | namespace OpenMD {
55   #include "utils/simError.h"
56  
57   namespace OpenMD {
58 <  Molecule::Molecule(int stampId, int globalIndex, const std::string& molName)
59 <    : stampId_(stampId), globalIndex_(globalIndex), moleculeName_(molName),
60 <      constrainTotalCharge_(false) {
58 >  Molecule::Molecule(int stampId, int globalIndex, const std::string& molName,
59 >                     int region) : stampId_(stampId),
60 >                                   globalIndex_(globalIndex),
61 >                                   moleculeName_(molName),
62 >                                   region_(region),
63 >                                   constrainTotalCharge_(false) {
64    }
65    
66    Molecule::~Molecule() {

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