C++ Globals::haveTargetTemp方法代码示例

  NPT::NPT(SimInfo* info) :
    VelocityVerletIntegrator(info), etaTolerance(1e-6), chiTolerance(1e-6), 
    maxIterNum_(4) {

      Globals* simParams = info_->getSimParams();
    
      if (!simParams->getUseIntialExtendedSystemState()) {
        Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
        currSnapshot->setThermostat(make_pair(0.0, 0.0));
        currSnapshot->setBarostat(Mat3x3d(0.0));
      }
    
      if (!simParams->haveTargetTemp()) {
        sprintf(painCave.errMsg, "You can't use the NVT integrator without a targetTemp!\n");
        painCave.isFatal = 1;
        painCave.severity = OPENMD_ERROR;
        simError();
      } else {
        targetTemp = simParams->getTargetTemp();
      }

      // We must set tauThermostat
      if (!simParams->haveTauThermostat()) {
        sprintf(painCave.errMsg, "If you use the constant temperature\n"
		"\tintegrator, you must set tauThermostat.\n");

        painCave.severity = OPENMD_ERROR;
        painCave.isFatal = 1;
        simError();
      } else {
        tauThermostat = simParams->getTauThermostat();
      }

      if (!simParams->haveTargetPressure()) {
        sprintf(painCave.errMsg, "NPT error: You can't use the NPT integrator\n"
		"   without a targetPressure!\n");

        painCave.isFatal = 1;
        simError();
      } else {
        targetPressure = simParams->getTargetPressure();
      }
    
      if (!simParams->haveTauBarostat()) {
        sprintf(painCave.errMsg,
                "If you use the NPT integrator, you must set tauBarostat.\n");
        painCave.severity = OPENMD_ERROR;
        painCave.isFatal = 1;
        simError();
      } else {
        tauBarostat = simParams->getTauBarostat();
      }
    
      tt2 = tauThermostat * tauThermostat;
      tb2 = tauBarostat * tauBarostat;

      updateSizes();
    }

int main(int argc, char* argv[]){
  registerHydrodynamicsModels();
  
  gengetopt_args_info args_info;
  std::string dumpFileName;
  std::string mdFileName;
  std::string prefix;
  
  //parse the command line option
  if (cmdline_parser (argc, argv, &args_info) != 0) {
    exit(1) ;
  }
  
  //get the dumpfile name and meta-data file name
  if (args_info.input_given){
    dumpFileName = args_info.input_arg;
  } else {
    strcpy( painCave.errMsg,
            "No input file name was specified.\n" );
    painCave.isFatal = 1;
    simError();
  }
  
  if (args_info.output_given){
    prefix = args_info.output_arg;
  } else {
    prefix = getPrefix(dumpFileName);    
  }
  std::string outputFilename = prefix + ".diff";
    
  //parse md file and set up the system
  SimCreator creator;
  SimInfo* info = creator.createSim(dumpFileName, true);
    
  SimInfo::MoleculeIterator mi;
  Molecule* mol;
  Molecule::IntegrableObjectIterator  ii;
  StuntDouble* sd;
  Mat3x3d identMat;
  identMat(0,0) = 1.0;
  identMat(1,1) = 1.0;
  identMat(2,2) = 1.0;

  Globals* simParams = info->getSimParams();
  RealType temperature(0.0);
  RealType viscosity(0.0);

  if (simParams->haveViscosity()) {
    viscosity = simParams->getViscosity();
  } else {
    sprintf(painCave.errMsg, "viscosity must be set\n");
    painCave.isFatal = 1;
    simError();  
  }

  if (simParams->haveTargetTemp()) {
    temperature = simParams->getTargetTemp();
  } else {
    sprintf(painCave.errMsg, "target temperature must be set\n");
    painCave.isFatal = 1;
    simError();  
  }
 
  std::map<std::string, SDShape> uniqueStuntDoubles;
  
  for (mol = info->beginMolecule(mi); mol != NULL; 
       mol = info->nextMolecule(mi)) {
    
    for (sd = mol->beginIntegrableObject(ii); sd != NULL;
         sd = mol->nextIntegrableObject(ii)) {
      
      if (uniqueStuntDoubles.find(sd->getType()) ==  uniqueStuntDoubles.end()) {
        
        sd->setPos(V3Zero);
        sd->setA(identMat);
        if (sd->isRigidBody()) {
          RigidBody* rb = static_cast<RigidBody*>(sd);
          rb->updateAtoms();
        }
        
        SDShape tmp;
        tmp.shape = ShapeBuilder::createShape(sd);
        tmp.sd = sd;    
        uniqueStuntDoubles.insert(std::map<std::string, SDShape>::value_type(sd->getType(), tmp));
        
      }
    }
  }
  
  
  
  std::map<std::string, SDShape>::iterator si;
  for (si = uniqueStuntDoubles.begin(); si != uniqueStuntDoubles.end(); ++si) {
    HydrodynamicsModel* model;
    Shape* shape = si->second.shape;
    StuntDouble* sd = si->second.sd;;
    if (args_info.model_given) {  
      model = HydrodynamicsModelFactory::getInstance()->createHydrodynamicsModel(args_info.model_arg, sd, info);
    } else if (shape->hasAnalyticalSolution()) {
      model = new AnalyticalModel(sd, info);
//.........这里部分代码省略.........