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root/OpenMD/branches/development/src/integrators/Integrator.cpp
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Comparing branches/development/src/integrators/Integrator.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

# Line 42 | Line 42
42  
43   #include "brains/Snapshot.hpp"
44   #include "integrators/Integrator.hpp"
45 + #include "integrators/DLM.hpp"
46 + #include "integrators/FluctuatingChargeNVT.hpp"
47   #include "utils/simError.h"
48 +
49   namespace OpenMD {
50    Integrator::Integrator(SimInfo* info)
51      : info_(info), forceMan_(NULL) , needPotential(false), needStress(false),
52        needReset(false), velocitizer_(NULL), needVelocityScaling(false),
53 <      rnemd_(NULL), useRNEMD(false),
54 <      dumpWriter(NULL), statWriter(NULL), thermo(info),
53 >      rnemd_(NULL), useRNEMD(false), rotAlgo_(NULL), flucQ_(NULL),
54 >      rattle_(NULL), dumpWriter(NULL), statWriter(NULL), thermo(info),
55        currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {
53 –
54 –      simParams = info->getSimParams();
55 –
56 –      if (simParams->haveDt()) {
57 –        dt = simParams->getDt();
58 –      } else {
59 –        sprintf(painCave.errMsg,
60 –                "Integrator Error: dt is not set\n");
61 –        painCave.isFatal = 1;
62 –        simError();
63 –      }
56      
57 <      if (simParams->haveRunTime()) {
58 <        runTime = simParams->getRunTime();
59 <      } else {
60 <        sprintf(painCave.errMsg,
61 <                "Integrator Error: runTime is not set\n");
62 <        painCave.isFatal = 1;
63 <        simError();
64 <      }
65 <      // set the status, sample, and thermal kick times
66 <      if (simParams->haveSampleTime()){
67 <        sampleTime = simParams->getSampleTime();
68 <        statusTime = sampleTime;
69 <      } else{
70 <        sampleTime = simParams->getRunTime();
71 <        statusTime = sampleTime;
72 <      }
57 >    simParams = info->getSimParams();
58 >    
59 >    if (simParams->haveDt()) {
60 >      dt = simParams->getDt();
61 >    } else {
62 >      sprintf(painCave.errMsg,
63 >              "Integrator Error: dt is not set\n");
64 >      painCave.isFatal = 1;
65 >      simError();
66 >    }
67 >    
68 >    if (simParams->haveRunTime()) {
69 >      runTime = simParams->getRunTime();
70 >    } else {
71 >      sprintf(painCave.errMsg,
72 >              "Integrator Error: runTime is not set\n");
73 >      painCave.isFatal = 1;
74 >      simError();
75 >    }
76 >    // set the status, sample, and thermal kick times
77 >    if (simParams->haveSampleTime()){
78 >      sampleTime = simParams->getSampleTime();
79 >      statusTime = sampleTime;
80 >    } else{
81 >      sampleTime = simParams->getRunTime();
82 >      statusTime = sampleTime;
83 >    }
84  
85 <      if (simParams->haveStatusTime()){
86 <        statusTime = simParams->getStatusTime();
87 <      }
85 >    if (simParams->haveStatusTime()){
86 >      statusTime = simParams->getStatusTime();
87 >    }
88  
89 <      if (simParams->haveThermalTime()){
90 <        thermalTime = simParams->getThermalTime();
91 <      } else {
92 <        thermalTime = simParams->getRunTime();
93 <      }
89 >    if (simParams->haveThermalTime()){
90 >      thermalTime = simParams->getThermalTime();
91 >    } else {
92 >      thermalTime = simParams->getRunTime();
93 >    }
94  
95 <      if (!simParams->getUseInitalTime()) {
96 <        currentSnapshot_->setTime(0.0);
97 <      }
95 >    if (!simParams->getUseInitalTime()) {
96 >      currentSnapshot_->setTime(0.0);
97 >    }
98  
99 <      if (simParams->haveResetTime()) {
100 <        needReset = true;
101 <        resetTime = simParams->getResetTime();
102 <      }
99 >    if (simParams->haveResetTime()) {
100 >      needReset = true;
101 >      resetTime = simParams->getResetTime();
102 >    }
103        
104 <      // Create a default ForceManager: If the subclass wants to use
105 <      // a different ForceManager, use setForceManager
104 >    // Create a default ForceManager: If the subclass wants to use
105 >    // a different ForceManager, use setForceManager
106  
107 <      forceMan_ = new ForceManager(info);
107 >    forceMan_ = new ForceManager(info);
108      
109 <      // check for the temperature set flag (velocity scaling)      
110 <      if (simParams->haveTempSet()) {
111 <        needVelocityScaling = simParams->getTempSet();
109 >    // check for the temperature set flag (velocity scaling)      
110 >    if (simParams->haveTempSet()) {
111 >      needVelocityScaling = simParams->getTempSet();
112  
113 <        if (simParams->haveTargetTemp()) {
114 <          targetScalingTemp = simParams->getTargetTemp();
115 <        }
116 <        else {
117 <          sprintf(painCave.errMsg,
118 <                  "Integrator Error: Target Temperature is not set\n");
119 <          painCave.isFatal = 1;
120 <          simError();
113 >      if (simParams->haveTargetTemp()) {
114 >        targetScalingTemp = simParams->getTargetTemp();
115 >      }
116 >      else {
117 >        sprintf(painCave.errMsg,
118 >                "Integrator Error: Target Temperature is not set\n");
119 >        painCave.isFatal = 1;
120 >        simError();
121  
119 –        }
122        }
123 +    }
124        
125 <      // Create a default a velocitizer: If the subclass wants to use
126 <      // a different velocitizer, use setVelocitizer
127 <      velocitizer_ = new Velocitizer(info);
125 >    // Create a default a velocitizer: If the subclass wants to use
126 >    // a different velocitizer, use setVelocitizer
127 >    velocitizer_ = new Velocitizer(info);
128  
129 <      if (simParams->haveUseRNEMD()) {
130 <        if (simParams->getUseRNEMD()) {
131 <          // Create a default a RNEMD.
132 <          rnemd_ = new RNEMD(info);
133 <          useRNEMD = simParams->getUseRNEMD();
134 <          if (simParams->haveRNEMD_exchangeTime()) {
135 <            RNEMD_exchangeTime = simParams->getRNEMD_exchangeTime();
136 <          }
134 <        }
129 >    if (simParams->haveUseRNEMD()) {
130 >      if (simParams->getUseRNEMD()) {
131 >        // Create a default a RNEMD.
132 >        rnemd_ = new RNEMD(info);
133 >        useRNEMD = simParams->getUseRNEMD();
134 >        if (simParams->haveRNEMD_exchangeTime()) {
135 >          RNEMD_exchangeTime = simParams->getRNEMD_exchangeTime();
136 >        }
137        }
138 +    }
139 +
140 +    rotAlgo_ = new DLM();
141 +    rattle_ = new Rattle(info);
142 +    flucQ_ = new FluctuatingChargeNVT(info);
143    }
144    
145    Integrator::~Integrator(){
146      delete forceMan_;
147      delete velocitizer_;
148      delete rnemd_;
149 +    delete flucQ_;
150 +    delete rotAlgo_;
151 +    delete rattle_;
152      
153      delete dumpWriter;
154      delete statWriter;
155    }
146 –
147 –
156   }
157  

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