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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 431 by chrisfen, Fri Mar 11 00:43:19 2005 UTC vs.
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 51 | Line 51 | namespace oopse {
51   namespace oopse {
52    
53    ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info):
54 <  ForceManager(info){
55 <    currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
56 <    simParam = info_->getSimParams();
54 >    ForceManager(info){
55 >      currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
56 >      simParam = info_->getSimParams();
57      
58 <    if (simParam->haveThermIntLambda()){
59 <      tIntLambda_ = simParam->getThermIntLambda();
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",
67 <              tIntLambda_);
68 <      painCave.isFatal = 0;
69 <      simError();
70 <    }
58 >      if (simParam->haveThermIntLambda()){
59 >        tIntLambda_ = simParam->getThermIntLambda();
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",
67 >                tIntLambda_);
68 >        painCave.isFatal = 0;
69 >        simError();
70 >      }
71      
72 <    if (simParam->haveThermIntK()){
73 <      tIntK_ = simParam->getThermIntK();
74 <    }
75 <    else{
76 <      tIntK_ = 1.0;
77 <      sprintf(painCave.errMsg,
78 <              "ThermoIntegration Warning: the tranformation parameter exponent\n"
79 <              "\t(k) was not specified. OOPSE will use a default value of %f.\n"
80 <              "\tTo set k, use the thermodynamicIntegrationK variable.\n",
81 <              tIntK_);
82 <      painCave.isFatal = 0;
83 <      simError();      
84 <    }
72 >      if (simParam->haveThermIntK()){
73 >        tIntK_ = simParam->getThermIntK();
74 >      }
75 >      else{
76 >        tIntK_ = 1.0;
77 >        sprintf(painCave.errMsg,
78 >                "ThermoIntegration Warning: the tranformation parameter exponent\n"
79 >                "\t(k) was not specified. OOPSE will use a default value of %f.\n"
80 >                "\tTo set k, use the thermodynamicIntegrationK variable.\n",
81 >                tIntK_);
82 >        painCave.isFatal = 0;
83 >        simError();      
84 >      }
85      
86 <    if (simParam->getUseSolidThermInt()) {
87 <      // build a restraint object
88 <      restraint_ =  new Restraints(info_, tIntLambda_, tIntK_);
86 >      if (simParam->getUseSolidThermInt()) {
87 >        // build a restraint object
88 >        restraint_ =  new Restraints(info_, tIntLambda_, tIntK_);
89        
90 <    }
90 >      }
91      
92 <    // build the scaling factor used to modulate the forces and torques
93 <    factor_ = pow(tIntLambda_, tIntK_);
92 >      // build the scaling factor used to modulate the forces and torques
93 >      factor_ = pow(tIntLambda_, tIntK_);
94  
95 <    sprintf(painCave.errMsg,"%f is the factor\n",factor_);
96 <    painCave.isFatal = 0;
97 <    simError();  
98 <
99 <  }
95 >    }
96    
97    ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){
98    }

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