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root/OpenMD/branches/development/src/integrators/LangevinHullForceManager.cpp
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Comparing branches/development/src/integrators/LangevinHullForceManager.cpp (file contents):
Revision 1858 by gezelter, Wed Apr 3 21:32:13 2013 UTC vs.
Revision 1866 by gezelter, Thu Apr 25 14:32:56 2013 UTC

# Line 56 | Line 56 | namespace OpenMD {
56    
57    LangevinHullForceManager::LangevinHullForceManager(SimInfo* info) :
58      ForceManager(info) {
59 <    
59 >  
60      simParams = info->getSimParams();
61      veloMunge = new Velocitizer(info);
62      
# Line 104 | Line 104 | namespace OpenMD {
104        doThermalCoupling_ = false;
105      } else {
106        targetTemp_ = simParams->getTargetTemp();
107 +
108 +      if (!simParams->haveViscosity()) {
109 +        sprintf(painCave.errMsg,
110 +                "LangevinHullForceManager: no viscosity was set.\n"
111 +                "\tOpenMD is turning off the thermal coupling to the bath.\n");
112 +        painCave.isFatal = 0;
113 +        painCave.severity = OPENMD_INFO;
114 +        simError();      
115 +        doThermalCoupling_ = false;
116 +      }else{
117 +        viscosity_ = simParams->getViscosity();
118 +        if ( fabs(viscosity_) < 1e-6 ) {
119 +          sprintf(painCave.errMsg,
120 +                  "LangevinHullDynamics: The bath viscosity was set lower\n"
121 +                  "\tthan 1e-6 poise.  OpenMD is turning off the thermal\n"
122 +                  "\tcoupling to the bath.\n");
123 +          painCave.isFatal = 0;
124 +          painCave.severity = OPENMD_INFO;
125 +          simError();
126 +          doThermalCoupling_ = false;
127 +        }      
128 +      }      
129      }
108 –    
130      if (!simParams->haveTargetPressure()) {
131        sprintf(painCave.errMsg,
132                "LangevinHullForceManager: no targetPressure (atm) was set.\n"
# Line 119 | Line 140 | namespace OpenMD {
140        targetPressure_ = simParams->getTargetPressure() /
141          PhysicalConstants::pressureConvert;
142      }
122 –  
143      if (simParams->getUsePeriodicBoundaryConditions()) {
144        sprintf(painCave.errMsg,
145                "LangevinHallForceManager: You can't use the Langevin Hull\n"
# Line 127 | Line 147 | namespace OpenMD {
147        painCave.isFatal = 1;
148        simError();
149      }
130 –    
131 –    if (!simParams->haveViscosity()) {
132 –      sprintf(painCave.errMsg,
133 –              "LangevinHullForceManager: no viscosity was set.\n"
134 –              "\tOpenMD is turning off the thermal coupling to the bath.\n");
135 –      painCave.isFatal = 0;
136 –      painCave.severity = OPENMD_INFO;
137 –      simError();
138 –      doThermalCoupling_ = false;
139 –    }else{
140 –      viscosity_ = simParams->getViscosity();
141 –    }
142 –    
143 –    if ( fabs(viscosity_) < 1e-6 ) {
144 –      sprintf(painCave.errMsg,
145 –              "LangevinHullDynamics: The bath viscosity was set lower than\n"
146 –              "\t1e-6 poise.  OpenMD is turning off the thermal coupling to\n"
147 –              "\tthe bath.\n");
148 –      painCave.isFatal = 0;
149 –      painCave.severity = OPENMD_INFO;
150 –      simError();
151 –      doThermalCoupling_ = false;
152 –    }
150  
151      dt_ = simParams->getDt();
152 <  
152 >
153      if (doThermalCoupling_)
154        variance_ = 2.0 * PhysicalConstants::kb * targetTemp_ / dt_;
155  
# Line 178 | Line 175 | namespace OpenMD {
175      // Compute surface Mesh
176      surfaceMesh_->computeHull(localSites_);
177      Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
181 –    currSnapshot->setBoundingBox(surfaceMesh_->getBoundingBox());
178    }  
179    
180    void LangevinHullForceManager::postCalculation(){
# Line 200 | Line 196 | namespace OpenMD {
196  
197      // Compute surface Mesh
198      surfaceMesh_->computeHull(localSites_);
203 –
199      // Get total area and number of surface stunt doubles
200      area = surfaceMesh_->getArea();
201      sMesh = surfaceMesh_->getMesh();
# Line 254 | Line 249 | namespace OpenMD {
249      Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
250      currSnapshot->setVolume(surfaceMesh_->getVolume());  
251      currSnapshot->setHullVolume(surfaceMesh_->getVolume());
257 –    // update the bounding box for use by ForceMatrixDecomposition:
258 –    currSnapshot->setBoundingBox(surfaceMesh_->getBoundingBox());
252      ForceManager::postCalculation();  
253    }
254      

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