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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
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branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1748 by gezelter, Wed Jun 6 19:54:09 2012 UTC vs.
trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 48 | Line 48
48   #include "optimization/StatusFunction.hpp"
49   #include "optimization/OptimizationFactory.hpp"
50  
51 –
52 –
51   #ifdef IS_MPI
52   #include <mpi.h>
53   #endif
# Line 57 | Line 55 | namespace OpenMD {
55   using namespace QuantLib;
56   namespace OpenMD {
57  
58 <  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info,
59 <                                                           ForceManager* fm) :
62 <    info_(info), forceMan_(fm), hasFlucQ_(false) {
58 >  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) :
59 >    info_(info), hasFlucQ_(false), forceMan_(NULL) {
60      
61 +    Globals* simParams = info_->getSimParams();
62 +    fqParams_ = simParams->getFluctuatingChargeParameters();
63 +    fqConstraints_ = new FluctuatingChargeConstraints(info_);
64 +  }
65 +
66 +  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
67 +    if (fqConstraints_ != NULL) delete fqConstraints_;
68 +  }
69 +
70 +  void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
71 +    forceMan_ = forceMan;
72 +  }
73 +
74 +  void FluctuatingChargePropagator::initialize() {
75 +
76      if (info_->usesFluctuatingCharges()) {
77        if (info_->getNFluctuatingCharges() > 0) {
66 –        
78          hasFlucQ_ = true;
68 –        Globals* simParams = info_->getSimParams();
69 –        fqParams_ = simParams->getFluctuatingChargeParameters();
70 –        
79        }
80      }
73 –  }
81  
75 –  void FluctuatingChargePropagator::initialize() {
76 –
82      if (!hasFlucQ_) return;
83  
84      SimInfo::MoleculeIterator i;
# Line 89 | Line 94 | namespace OpenMD {
94          atom->setFlucQVel(0.0);
95        }
96      }
92 –
93 –    std::cerr << "doing a minimization\n";
97      
98 <    fqConstraints_ = new FluctuatingChargeConstraints(info_);
99 <    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
98 >    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_,
99 >                                                 fqConstraints_);
100 >
101      DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords();
102 <    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords);
102 >    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()),
103 >                    initCoords);
104 >
105      EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);      
106 +
107      OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
108  
109 <    minim->minimize(problem, endCriteria);
109 >    DumpStatusFunction dsf(info_);  // we want a dump file written
110 >                                    // every iteration
111  
112 +    minim->minimize(problem, endCriteria);
113    }
114  
106 –
115    void FluctuatingChargePropagator::applyConstraints() {
116      if (!hasFlucQ_) return;
109 –
117      fqConstraints_->applyConstraints();
118    }
119   }

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