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Comparing branches/development/src/integrators/Integrator.cpp (file contents):
Revision 1738 by gezelter, Tue Jun 5 17:58:01 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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 43 | Line 43
43   #include "brains/Snapshot.hpp"
44   #include "integrators/Integrator.hpp"
45   #include "integrators/DLM.hpp"
46 + #include "flucq/FluctuatingChargeLangevin.hpp"
47   #include "flucq/FluctuatingChargeNVT.hpp"
48   #include "utils/simError.h"
49  
# Line 52 | Line 53 | namespace OpenMD {
53        needReset(false), velocitizer_(NULL), needVelocityScaling(false),
54        rnemd_(NULL), useRNEMD(false), rotAlgo_(NULL), flucQ_(NULL),
55        rattle_(NULL), dumpWriter(NULL), statWriter(NULL), thermo(info),
56 <      currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {
56 >      snap(info->getSnapshotManager()->getCurrentSnapshot()) {
57      
58      simParams = info->getSimParams();
59      
# Line 94 | Line 95 | namespace OpenMD {
95      }
96      
97      if (!simParams->getUseInitalTime()) {
98 <      currentSnapshot_->setTime(0.0);
98 >      snap->setTime(0.0);
99      }
100      
101      if (simParams->haveResetTime()) {
# Line 104 | Line 105 | namespace OpenMD {
105      
106      // Create a default ForceManager: If the subclass wants to use
107      // a different ForceManager, use setForceManager
107 –
108      forceMan_ = new ForceManager(info);
109      
110      // check for the temperature set flag (velocity scaling)      
111 +    needVelocityScaling = false;
112      if (simParams->haveTempSet()) {
113        needVelocityScaling = simParams->getTempSet();
114 +    }
115  
116 +    if (needVelocityScaling) {
117        if (simParams->haveTargetTemp()) {
118          targetScalingTemp = simParams->getTargetTemp();
119        }
120        else {
121          sprintf(painCave.errMsg,
122 <                "Integrator Error: Target Temperature is not set\n");
122 >                "Integrator Error: Target Temperature must be set to turn on tempSet\n");
123          painCave.isFatal = 1;
124          simError();
125  
# Line 140 | Line 143 | namespace OpenMD {
143      
144      rotAlgo_ = new DLM();
145      rattle_ = new Rattle(info);
146 <    forceMan_->initialize();
147 <    flucQ_ = new FluctuatingChargeNVT(info, forceMan_);
146 >    flucQ_ = new FluctuatingChargeLangevin(info);
147 >    flucQ_->setForceManager(forceMan_);
148    }
149    
150    Integrator::~Integrator(){

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