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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 998 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

# Line 55 | Line 55 | namespace oopse {
55        currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
56        simParam = info_->getSimParams();
57      
58 <      if (simParam->haveThermIntLambda()){
59 <        tIntLambda_ = simParam->getThermIntLambda();
58 >      if (simParam->haveThermodynamicIntegrationLambda()){
59 >        tIntLambda_ = simParam->getThermodynamicIntegrationLambda();
60        }
61        else{
62          tIntLambda_ = 1.0;
63          sprintf(painCave.errMsg,
64 <                "ThermoIntegration error: the transformation parameter (lambda) was\n"
65 <                "\tnot specified. OOPSE will use a default value of %f. To set\n"
66 <                "\tlambda, use the thermodynamicIntegrationLambda variable.\n",
64 >                "ThermoIntegration error: the transformation parameter\n"
65 >                "\t(lambda) was not specified. OOPSE will use a default\n"
66 >                "\tvalue of %f. To set lambda, use the \n"
67 >                "\tthermodynamicIntegrationLambda variable.\n",
68                  tIntLambda_);
69          painCave.isFatal = 0;
70          simError();
71        }
72      
73 <      if (simParam->haveThermIntK()){
74 <        tIntK_ = simParam->getThermIntK();
73 >      if (simParam->haveThermodynamicIntegrationK()){
74 >        tIntK_ = simParam->getThermodynamicIntegrationK();
75        }
76        else{
77          tIntK_ = 1.0;
78          sprintf(painCave.errMsg,
79 <                "ThermoIntegration Warning: the tranformation parameter exponent\n"
80 <                "\t(k) was not specified. OOPSE will use a default value of %f.\n"
81 <                "\tTo set k, use the thermodynamicIntegrationK variable.\n",
79 >                "ThermoIntegration Warning: the tranformation parameter\n"
80 >                "\texponent (k) was not specified. OOPSE will use a default\n"
81 >                "\tvalue of %f. To set k, use the thermodynamicIntegrationK\n"
82 >                "\tvariable.\n",
83                  tIntK_);
84          painCave.isFatal = 0;
85          simError();      
# Line 144 | Line 146 | namespace oopse {
146      tempTau = curSnapshot->statData.getTau();
147      tempTau *= factor_;
148      curSnapshot->statData.setTau(tempTau);
149 <
149 >  
150      // do crystal restraint forces for thermodynamic integration
151      if (simParam->getUseSolidThermInt()) {
152        

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