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root/OpenMD/branches/development/src/integrators/Integrator.cpp
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Comparing trunk/src/integrators/Integrator.cpp (file contents):
Revision 546 by tim, Sun May 29 00:06:14 2005 UTC vs.
Revision 1329 by gezelter, Sat Mar 14 01:23:53 2009 UTC

# Line 44 | Line 44 | namespace oopse {
44   #include "utils/simError.h"
45   namespace oopse {
46    Integrator::Integrator(SimInfo* info)
47 <    : info_(info), forceMan_(NULL) , needPotential(false), needStress(false), needReset(false), velocitizer_(NULL),
48 <      needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info)
47 >    : info_(info), forceMan_(NULL) , needPotential(false), needStress(false),
48 >      needReset(false), velocitizer_(NULL), needVelocityScaling(false),
49 >      rnemd_(NULL), useRNEMD(false),
50 >      dumpWriter(NULL), statWriter(NULL), thermo(info),
51        currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {
52  
53        simParams = info->getSimParams();
# Line 86 | Line 88 | namespace oopse {
88          thermalTime = simParams->getRunTime();
89        }
90  
91 <      if (!simParams->getUseInitTime()) {
91 >      if (!simParams->getUseInitalTime()) {
92          currentSnapshot_->setTime(0.0);
93        }
94  
# Line 95 | Line 97 | namespace oopse {
97          resetTime = simParams->getResetTime();
98        }
99        
100 <      //create a default ForceManager
101 <      //if the subclass wants to use a different ForceManager, use setForceManager
100 >      // Create a default ForceManager: If the subclass wants to use
101 >      // a different ForceManager, use setForceManager
102        forceMan_ = new ForceManager(info);
103      
102 –      //set the force manager for thermodynamic integration if specified
103 –      if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){
104 –        ThermoIntegrationForceManager* thermoForce_
105 –          = new ThermoIntegrationForceManager(info);
106 –        setForceManager(thermoForce_);
107 –      }
108 –    
104        // check for the temperature set flag (velocity scaling)      
105        if (simParams->haveTempSet()) {
106          needVelocityScaling = simParams->getTempSet();
# Line 122 | Line 117 | namespace oopse {
117          }
118        }
119      
120 <      //create a default a velocitizer
121 <      //if the subclass want to using different velocitizer, use setVelocitizer
120 >      // Create a default a velocitizer: If the subclass wants to use
121 >      // a different velocitizer, use setVelocitizer
122        velocitizer_ = new Velocitizer(info);
123 +      // Create a default a velocitizer: If the subclass wants to use
124 +      // a different velocitizer, use setVelocitizer
125 +      velocitizer_ = new Velocitizer(info);
126      
127      }
128  

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