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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 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

# Line 42 | Line 42
42  
43   #include "brains/Snapshot.hpp"
44   #include "integrators/Integrator.hpp"
45 + #include "integrators/DLM.hpp"
46 + #include "flucq/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 >    
77 >    // set the status, sample, and thermal kick times
78 >    if (simParams->haveSampleTime()){
79 >      sampleTime = simParams->getSampleTime();
80 >      statusTime = sampleTime;
81 >    } else{
82 >      sampleTime = simParams->getRunTime();
83 >      statusTime = sampleTime;
84 >    }
85 >    
86 >    if (simParams->haveStatusTime()){
87 >      statusTime = simParams->getStatusTime();
88 >    }
89 >    
90 >    if (simParams->haveThermalTime()){
91 >      thermalTime = simParams->getThermalTime();
92 >    } else {
93 >      thermalTime = simParams->getRunTime();
94 >    }
95 >    
96 >    if (!simParams->getUseInitalTime()) {
97 >      currentSnapshot_->setTime(0.0);
98 >    }
99 >    
100 >    if (simParams->haveResetTime()) {
101 >      needReset = true;
102 >      resetTime = simParams->getResetTime();
103 >    }
104 >    
105 >    // Create a default ForceManager: If the subclass wants to use
106 >    // a different ForceManager, use setForceManager
107 >    forceMan_ = new ForceManager(info);
108 >    
109 >    // check for the temperature set flag (velocity scaling)      
110 >    needVelocityScaling = false;
111 >    if (simParams->haveTempSet()) {
112 >      needVelocityScaling = simParams->getTempSet();
113 >    }
114  
115 <      if (simParams->haveStatusTime()){
116 <        statusTime = simParams->getStatusTime();
115 >    if (needVelocityScaling) {
116 >      if (simParams->haveTargetTemp()) {
117 >        targetScalingTemp = simParams->getTargetTemp();
118        }
119 +      else {
120 +        sprintf(painCave.errMsg,
121 +                "Integrator Error: Target Temperature must be set to turn on tempSet\n");
122 +        painCave.isFatal = 1;
123 +        simError();
124  
86 –      if (simParams->haveThermalTime()){
87 –        thermalTime = simParams->getThermalTime();
88 –      } else {
89 –        thermalTime = simParams->getRunTime();
125        }
126 <
127 <      if (!simParams->getUseInitalTime()) {
128 <        currentSnapshot_->setTime(0.0);
126 >    }
127 >    
128 >    // Create a default a velocitizer: If the subclass wants to use
129 >    // a different velocitizer, use setVelocitizer
130 >    velocitizer_ = new Velocitizer(info);
131 >    
132 >    if (simParams->getRNEMDParameters()->haveUseRNEMD()) {
133 >      if (simParams->getRNEMDParameters()->getUseRNEMD()) {
134 >        // Create a default a RNEMD.
135 >        rnemd_ = new RNEMD(info);
136 >        useRNEMD = simParams->getRNEMDParameters()->getUseRNEMD();
137 >        if (simParams->getRNEMDParameters()->haveExchangeTime()) {
138 >          RNEMD_exchangeTime = simParams->getRNEMDParameters()->getExchangeTime();
139 >        }
140        }
141 <
142 <      if (simParams->haveResetTime()) {
143 <        needReset = true;
144 <        resetTime = simParams->getResetTime();
145 <      }
146 <      
101 <      // Create a default ForceManager: If the subclass wants to use
102 <      // a different ForceManager, use setForceManager
103 <
104 <      forceMan_ = new ForceManager(info);
105 <    
106 <      // check for the temperature set flag (velocity scaling)      
107 <      if (simParams->haveTempSet()) {
108 <        needVelocityScaling = simParams->getTempSet();
109 <
110 <        if (simParams->haveTargetTemp()) {
111 <          targetScalingTemp = simParams->getTargetTemp();
112 <        }
113 <        else {
114 <          sprintf(painCave.errMsg,
115 <                  "Integrator Error: Target Temperature is not set\n");
116 <          painCave.isFatal = 1;
117 <          simError();
118 <
119 <        }
120 <      }
121 <      
122 <      // Create a default a velocitizer: If the subclass wants to use
123 <      // a different velocitizer, use setVelocitizer
124 <      velocitizer_ = new Velocitizer(info);
125 <
126 <      if (simParams->haveUseRNEMD()) {
127 <        if (simParams->getUseRNEMD()) {
128 <          // Create a default a RNEMD.
129 <          rnemd_ = new RNEMD(info);
130 <          useRNEMD = simParams->getUseRNEMD();
131 <          if (simParams->haveRNEMD_exchangeTime()) {
132 <            RNEMD_exchangeTime = simParams->getRNEMD_exchangeTime();
133 <          }
134 <        }
135 <      }
141 >    }
142 >    
143 >    rotAlgo_ = new DLM();
144 >    rattle_ = new Rattle(info);
145 >    flucQ_ = new FluctuatingChargeNVT(info);
146 >    flucQ_->setForceManager(forceMan_);
147    }
148    
149    Integrator::~Integrator(){
150      delete forceMan_;
151      delete velocitizer_;
152      delete rnemd_;
153 +    delete flucQ_;
154 +    delete rotAlgo_;
155 +    delete rattle_;
156      
157      delete dumpWriter;
158      delete statWriter;
159    }
146 –
147 –
160   }
161  

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