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root/group/trunk/OOPSE-4/src/integrators/SMIPDForceManager.cpp
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Comparing trunk/OOPSE-4/src/integrators/SMIPDForceManager.cpp (file contents):
Revision 3515 by gezelter, Mon Jul 20 17:50:40 2009 UTC vs.
Revision 3516 by gezelter, Wed Jul 22 15:00:21 2009 UTC

# Line 63 | Line 63 | namespace oopse {
63      if (!simParams->haveTargetTemp()) {
64        sprintf(painCave.errMsg,
65                "SMIPDynamics error: You can't use the SMIPD integrator\n"
66 <              "   without a targetTemp!\n");      
66 >              "   without a targetTemp (K)!\n");      
67        painCave.isFatal = 1;
68        painCave.severity = OOPSE_ERROR;
69        simError();
# Line 74 | Line 74 | namespace oopse {
74      if (!simParams->haveTargetPressure()) {
75        sprintf(painCave.errMsg,
76                "SMIPDynamics error: You can't use the SMIPD integrator\n"
77 <              "   without a targetPressure!\n");      
77 >              "   without a targetPressure (atm)!\n");      
78        painCave.isFatal = 1;
79        simError();
80      } else {
# Line 94 | Line 94 | namespace oopse {
94      if (!simParams->haveThermalConductivity()) {
95        sprintf(painCave.errMsg,
96                "SMIPDynamics error: You can't use the SMIPD integrator\n"
97 <              "   without a thermalConductivity!\n");
97 >              "   without a thermalConductivity (W m^-1 K^-1)!\n");
98        painCave.isFatal = 1;
99        painCave.severity = OOPSE_ERROR;
100        simError();
101      }else{
102 <      thermalConductivity_ = simParams->getThermalConductivity();
102 >      thermalConductivity_ = simParams->getThermalConductivity() *
103 >        OOPSEConstant::thermalConductivityConvert;
104      }
105  
106      if (!simParams->haveThermalLength()) {
107        sprintf(painCave.errMsg,
108                "SMIPDynamics error: You can't use the SMIPD integrator\n"
109 <              "   without a thermalLength!\n");
109 >              "   without a thermalLength (Angstroms)!\n");
110        painCave.isFatal = 1;
111        painCave.severity = OOPSE_ERROR;
112        simError();
# Line 172 | Line 173 | namespace oopse {
173  
174        // gamma is the drag coefficient normal to the face of the triangle      
175        RealType gamma = thermalConductivity_ * thisMass * thisArea  
176 <        / (2.0 * thermalLength_ * OOPSEConstant::kb);
176 >        / (2.0 * thermalLength_ * OOPSEConstant::kB);
177        
178        gamma *= fabs(1.0 - targetTemp_/instaTemp);      
179        

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