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root/OpenMD/trunk/src/restraints/RestraintForceManager.cpp
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Comparing trunk/src/restraints/RestraintForceManager.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1938 by gezelter, Thu Oct 31 15:32:17 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   */
42  
43 + #ifdef IS_MPI
44 + #include <mpi.h>
45 + #endif
46 +
47   #include "config.h"
48   #include <cmath>
49  
# Line 52 | Line 56
56   #include "utils/StringUtils.hpp"
57   #include "selection/SelectionEvaluator.hpp"
58   #include "selection/SelectionManager.hpp"
55 – #ifdef IS_MPI
56 – #include <mpi.h>
57 – #endif
59  
59 –
60   namespace OpenMD {
61  
62    RestraintForceManager::RestraintForceManager(SimInfo* info): ForceManager(info) {
# Line 101 | Line 101 | namespace OpenMD {
101        if (myType.compare("MOLECULAR")==0){
102  
103          int molIndex;
104 –        std::vector<Vector3d> ref;
104          Vector3d refCom;
105  
106          if (!stamp[i]->haveMolIndex()) {

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