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root/OpenMD/trunk/src/flucq/FluctuatingChargeConstraints.cpp
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Comparing trunk/src/flucq/FluctuatingChargeConstraints.cpp (file contents):
Revision 1915 by gezelter, Mon Jul 29 17:55:17 2013 UTC vs.
Revision 1938 by gezelter, Thu Oct 31 15:32:17 2013 UTC

# Line 40 | Line 40
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43 – #include "FluctuatingChargeConstraints.hpp"
44 – #include "primitives/Molecule.hpp"
45 –
43   #ifdef IS_MPI
44   #include <mpi.h>
45   #endif
46  
47 + #include "FluctuatingChargeConstraints.hpp"
48 + #include "primitives/Molecule.hpp"
49 +
50   namespace OpenMD {
51  
52    FluctuatingChargeConstraints::FluctuatingChargeConstraints(SimInfo* info) :
53      info_(info), constrainRegions_(false), hasFlucQ_(false), initialized_(false) {
54 –    
54    }
55  
56    void FluctuatingChargeConstraints::initialize(){
# Line 100 | Line 99 | namespace OpenMD {
99    void FluctuatingChargeConstraints::applyConstraints() {
100      if (!initialized_) initialize();
101      if (!hasFlucQ_) return;
102 +
103      SimInfo::MoleculeIterator i;
104      Molecule::FluctuatingChargeIterator  j;
105      Molecule* mol;

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