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root/OpenMD/branches/development/src/integrators/Integrator.cpp
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Comparing branches/development/src/integrators/Integrator.cpp (file contents):
Revision 1731 by gezelter, Thu May 31 12:25:30 2012 UTC vs.
Revision 1738 by gezelter, Tue Jun 5 17:58:01 2012 UTC

# Line 73 | Line 73 | namespace OpenMD {
73        painCave.isFatal = 1;
74        simError();
75      }
76 +    
77      // set the status, sample, and thermal kick times
78      if (simParams->haveSampleTime()){
79        sampleTime = simParams->getSampleTime();
# Line 81 | Line 82 | namespace OpenMD {
82        sampleTime = simParams->getRunTime();
83        statusTime = sampleTime;
84      }
85 <
85 >    
86      if (simParams->haveStatusTime()){
87        statusTime = simParams->getStatusTime();
88      }
89 <
89 >    
90      if (simParams->haveThermalTime()){
91        thermalTime = simParams->getThermalTime();
92      } else {
93        thermalTime = simParams->getRunTime();
94      }
95 <
95 >    
96      if (!simParams->getUseInitalTime()) {
97        currentSnapshot_->setTime(0.0);
98      }
99 <
99 >    
100      if (simParams->haveResetTime()) {
101        needReset = true;
102        resetTime = simParams->getResetTime();
103      }
104 <      
104 >    
105      // Create a default ForceManager: If the subclass wants to use
106      // a different ForceManager, use setForceManager
107  
108      forceMan_ = new ForceManager(info);
109 <    
109 >    
110      // check for the temperature set flag (velocity scaling)      
111      if (simParams->haveTempSet()) {
112        needVelocityScaling = simParams->getTempSet();
# Line 121 | Line 122 | namespace OpenMD {
122  
123        }
124      }
125 <      
125 >    
126      // Create a default a velocitizer: If the subclass wants to use
127      // a different velocitizer, use setVelocitizer
128      velocitizer_ = new Velocitizer(info);
129 <
129 >    
130      if (simParams->getRNEMDParameters()->haveUseRNEMD()) {
131        if (simParams->getRNEMDParameters()->getUseRNEMD()) {
132          // Create a default a RNEMD.
# Line 136 | Line 137 | namespace OpenMD {
137          }
138        }
139      }
140 <
140 >    
141      rotAlgo_ = new DLM();
142      rattle_ = new Rattle(info);
143 <    flucQ_ = new FluctuatingChargeNVT(info);
143 >    forceMan_->initialize();
144 >    flucQ_ = new FluctuatingChargeNVT(info, forceMan_);
145    }
146    
147    Integrator::~Integrator(){

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