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root/group/trunk/OOPSE-2.0/src/integrators/Integrator.cpp
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Comparing trunk/OOPSE-2.0/src/integrators/Integrator.cpp (file contents):
Revision 1960 by tim, Wed Jan 26 15:26:47 2005 UTC vs.
Revision 2101 by chrisfen, Thu Mar 10 15:10:24 2005 UTC

# Line 45 | Line 45 | Integrator::Integrator(SimInfo* info)
45   namespace oopse {
46   Integrator::Integrator(SimInfo* info)
47      : info_(info), forceMan_(NULL) , needPotential(false), needStress(false), velocitizer_(NULL),
48 <      needVelocityScaling(false), dumpWriter(NULL), eorWriter(NULL), statWriter(NULL), thermo(info),
48 >      needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info),
49        currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {
50  
51 <    Globals* simParams = info->getSimParams();
51 >    simParams = info->getSimParams();
52  
53      if (simParams->haveDt()) {
54          dt = simParams->getDt();
# Line 62 | Line 62 | Integrator::Integrator(SimInfo* info)
62      if (simParams->haveRunTime()) {
63          runTime = simParams->getRunTime();
64      } else {
65 <
65 >            sprintf(painCave.errMsg,
66 >                    "Integrator Error: runTime is not set\n");
67 >            painCave.isFatal = 1;
68 >            simError();
69      }
70      // set the status, sample, and thermal kick times
71      if (simParams->haveSampleTime()){
# Line 87 | Line 90 | Integrator::Integrator(SimInfo* info)
90          currentSnapshot_->setTime(0.0);
91      }
92      
93 <    //create a default a ForceManager
94 <    //if the subclass want to using different ForceManager, use setForceManager
93 >    //create a default ForceManager
94 >    //if the subclass wants to use a different ForceManager, use setForceManager
95      forceMan_ = new ForceManager(info);
96      
97 +    //set the force manager for thermodynamic integration if specified
98 +    if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){
99 +      ThermoIntegrationForceManager* thermoForce_
100 +      = new ThermoIntegrationForceManager(info);
101 +      setForceManager(thermoForce_);
102 +    }
103 +    
104      // check for the temperature set flag (velocity scaling)      
105      if (simParams->haveTempSet()) {
106          needVelocityScaling = simParams->getTempSet();
# Line 118 | Line 128 | Integrator::~Integrator(){
128      delete velocitizer_;
129      
130      delete dumpWriter;
121 –    delete eorWriter;
131      delete statWriter;
132 +    delete restWriter;
133   }
134  
135  

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