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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
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branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1756 by gezelter, Mon Jun 18 18:23:20 2012 UTC vs.
trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1921 by gezelter, Thu Aug 1 18:23:07 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), initialized_(false) {
60      
61 +    Globals* simParams = info_->getSimParams();
62 +    fqParams_ = simParams->getFluctuatingChargeParameters();    
63 +  }
64 +
65 +  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
66 +  }
67 +
68 +  void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
69 +    forceMan_ = forceMan;
70 +  }
71 +
72 +  void FluctuatingChargePropagator::initialize() {
73      if (info_->usesFluctuatingCharges()) {
74        if (info_->getNFluctuatingCharges() > 0) {
66 –        
75          hasFlucQ_ = true;
68 –        Globals* simParams = info_->getSimParams();
69 –        fqParams_ = simParams->getFluctuatingChargeParameters();
76          fqConstraints_ = new FluctuatingChargeConstraints(info_);
77 <        
77 >        fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions());
78        }
79      }
80 <  }
80 >    
81 >    if (!hasFlucQ_) {
82 >      initialized_ = true;
83 >      return;
84 >    }
85  
76 –  void FluctuatingChargePropagator::initialize() {
77 –
78 –    if (!hasFlucQ_) return;
79 –
86      SimInfo::MoleculeIterator i;
87      Molecule::FluctuatingChargeIterator  j;
88      Molecule* mol;
# Line 90 | Line 96 | namespace OpenMD {
96          atom->setFlucQVel(0.0);
97        }
98      }
93 –
94 –    std::cerr << "doing a minimization\n";
99      
100 <    fqConstraints_ = new FluctuatingChargeConstraints(info_);
101 <    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
100 >    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_,
101 >                                                 fqConstraints_);
102 >
103      DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords();
104 <    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords);
104 >    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()),
105 >                    initCoords);
106 >
107      EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);      
108 +
109      OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
110  
111 <    DumpStatusFunction dsf(info_);                           // we want a dump file written every iteration
112 <
111 >    DumpStatusFunction dsf(info_);  // we want a dump file written
112 >                                    // every iteration
113      minim->minimize(problem, endCriteria);
114 <    cerr << "Finished minimization\n";
107 <    for (mol = info_->beginMolecule(i); mol != NULL;
108 <         mol = info_->nextMolecule(i)) {
109 <      for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
110 <           atom = mol->nextFluctuatingCharge(j)) {
111 <        cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n";
112 <      }
113 <    }
114 <    // std::cerr << "after minim\n";
115 <    // for (mol = info_->beginMolecule(i); mol != NULL;
116 <    //      mol = info_->nextMolecule(i)) {
117 <    //   for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
118 <    //        atom = mol->nextFluctuatingCharge(j)) {
119 <    //     cerr << "q = " << atom->getFlucQPos(0.0) << "\n";
120 <    //   }
121 <    // }
122 <
123 <
114 >    initialized_ = true;
115    }
116  
126 –
117    void FluctuatingChargePropagator::applyConstraints() {
118 +    if (!initialized_) initialize();
119      if (!hasFlucQ_) return;
129 –
120      fqConstraints_->applyConstraints();
121    }
122   }

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