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root/OpenMD/trunk/src/integrators/Integrator.cpp
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Comparing trunk/src/integrators/Integrator.cpp (file contents):
Revision 993 by chrisfen, Thu Jun 22 15:21:01 2006 UTC vs.
Revision 1330 by skuang, Thu Mar 19 21:03:36 2009 UTC

# Line 46 | Line 46 | namespace oopse {
46    Integrator::Integrator(SimInfo* 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  
# Line 95 | Line 96 | namespace oopse {
96          needReset = true;
97          resetTime = simParams->getResetTime();
98        }
99 +
100 +
101 +     if (simParams->haveUseRNEMD()) {
102 +        if (simParams->getUseRNEMD()) {
103 +           useRNEMD = simParams->getUseRNEMD();
104 +           if (simParams->haveRNEMD_swapTime()) {
105 +              RNEMD_swapTime = simParams->getRNEMD_swapTime();
106 +           }
107 +         }
108 +      }
109        
110        // Create a default ForceManager: If the subclass wants to use
111        // a different ForceManager, use setForceManager
# Line 119 | Line 130 | namespace oopse {
130        // Create a default a velocitizer: If the subclass wants to use
131        // a different velocitizer, use setVelocitizer
132        velocitizer_ = new Velocitizer(info);
133 +      // Create a default a RNEMD.
134 +      rnemd_ = new RNEMD(info);
135      
136      }
137  
138    Integrator::~Integrator(){
139      delete forceMan_;
140      delete velocitizer_;
141 +    delete rnemd_;
142      
143      delete dumpWriter;
144      delete statWriter;

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