ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/integrators/Integrator.cpp
(Generate patch)

Comparing branches/development/src/integrators/Integrator.cpp (file contents):
Revision 1738 by gezelter, Tue Jun 5 17:58:01 2012 UTC vs.
Revision 1758 by gezelter, Wed Jun 20 13:55:52 2012 UTC

# Line 104 | Line 104 | namespace OpenMD {
104      
105      // Create a default ForceManager: If the subclass wants to use
106      // a different ForceManager, use setForceManager
107 –
107      forceMan_ = new ForceManager(info);
108      
109      // check for the temperature set flag (velocity scaling)      
110 +    needVelocityScaling = false;
111      if (simParams->haveTempSet()) {
112        needVelocityScaling = simParams->getTempSet();
113 +    }
114  
115 +    if (needVelocityScaling) {
116        if (simParams->haveTargetTemp()) {
117          targetScalingTemp = simParams->getTargetTemp();
118        }
119        else {
120          sprintf(painCave.errMsg,
121 <                "Integrator Error: Target Temperature is not set\n");
121 >                "Integrator Error: Target Temperature must be set to turn on tempSet\n");
122          painCave.isFatal = 1;
123          simError();
124  
# Line 140 | Line 142 | namespace OpenMD {
142      
143      rotAlgo_ = new DLM();
144      rattle_ = new Rattle(info);
145 <    forceMan_->initialize();
145 >    //forceMan_->initialize();
146      flucQ_ = new FluctuatingChargeNVT(info, forceMan_);
147    }
148    

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines