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root/OpenMD/trunk/src/applications/hydrodynamics/Hydro.cpp
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Comparing trunk/src/applications/hydrodynamics/Hydro.cpp (file contents):
Revision 906 by tim, Fri Mar 17 23:20:35 2006 UTC vs.
Revision 977 by tim, Thu May 25 16:27:27 2006 UTC

# Line 64 | Line 64 | void registerHydrodynamicsModels();
64      Shape* shape;
65   };
66   void registerHydrodynamicsModels();
67 < void calcHydrodynamicsProp(HydrodynamicsModel* model, Shape* shape,double viscosity,  double temperature, std::ostream& os, const std::string& prefix);
67 > void writeHydroProps(std::ostream& os);
68  
69   int main(int argc, char* argv[]){
70    //register force fields
71    registerForceFields();    
72 <
72 >  registerHydrodynamicsModels();
73    
74    gengetopt_args_info args_info;
75    std::string dumpFileName;
# Line 113 | Line 113 | int main(int argc, char* argv[]){
113    identMat(2,2) = 1.0;
114  
115    Globals* simParams = info->getSimParams();
116 <  double temperature;
117 <  double viscosity;
116 >  RealType temperature;
117 >  RealType viscosity;
118  
119    if (simParams->haveViscosity()) {
120      viscosity = simParams->getViscosity();
121    } else {
122 <    sprintf(painCave.errMsg, "target temperature must be set\n");
122 >    sprintf(painCave.errMsg, "viscosity must be set\n");
123      painCave.isFatal = 1;
124      simError();  
125    }
# Line 127 | Line 127 | int main(int argc, char* argv[]){
127    if (simParams->haveTargetTemp()) {
128      temperature = simParams->getTargetTemp();
129    } else {
130 <    sprintf(painCave.errMsg, "viscosity must be set\n");
130 >    sprintf(painCave.errMsg, "target temperature must be set\n");
131      painCave.isFatal = 1;
132      simError();  
133    }
# Line 139 | Line 139 | int main(int argc, char* argv[]){
139             integrableObject = mol->nextIntegrableObject(ii)) {
140            if (uniqueStuntDoubles.find(integrableObject->getType()) ==  uniqueStuntDoubles.end()) {
141  
142 –            SDShape tmp;
143 –            tmp.shape = ShapeBuilder::createShape(integrableObject);
144 –            tmp.sd = integrableObject;    
145 –            uniqueStuntDoubles.insert(std::map<std::string, SDShape>::value_type(integrableObject->getType(), tmp));
142              integrableObject->setPos(V3Zero);
143              integrableObject->setA(identMat);
144              if (integrableObject->isRigidBody()) {
145                  RigidBody* rb = static_cast<RigidBody*>(integrableObject);
146                  rb->updateAtoms();
147              }
148 +
149 +            SDShape tmp;
150 +            tmp.shape = ShapeBuilder::createShape(integrableObject);
151 +            tmp.sd = integrableObject;    
152 +            uniqueStuntDoubles.insert(std::map<std::string, SDShape>::value_type(integrableObject->getType(), tmp));
153 +
154            }
155          }
156    }
# Line 157 | Line 159 | int main(int argc, char* argv[]){
159    
160    std::ofstream outputDiff(outputFilename.c_str());
161    std::map<std::string, SDShape>::iterator si;
162 <  for (si != uniqueStuntDoubles.begin(); si != uniqueStuntDoubles.end(); ++si) {
162 >  for (si = uniqueStuntDoubles.begin(); si != uniqueStuntDoubles.end(); ++si) {
163        HydrodynamicsModel* model;
164        Shape* shape = si->second.shape;
165        StuntDouble* sd = si->second.sd;;
# Line 168 | Line 170 | int main(int argc, char* argv[]){
170        } else {
171          model = new BeadModel(sd, info);
172        }
173 <        calcHydrodynamicsProp(model, shape, viscosity, temperature, outputDiff, prefix);          
173 >
174 >        model->init();
175 >        
176 >        std::ofstream ofs;
177 >        std::stringstream outputBeads;
178 >        outputBeads << prefix << "_" << model->getStuntDoubleName() << ".xyz";
179 >        ofs.open(outputBeads.str().c_str());        
180 >        model->writeBeads(ofs);
181 >        ofs.close();
182 >
183 >        //if beads option is turned on, skip the calculation
184 >        if (!args_info.beads_flag) {
185 >          model->calcHydroProps(shape, viscosity, temperature);
186 >          model->writeHydroProps(outputDiff);
187 >        }
188 >        
189          delete model;
190    }
191  
# Line 184 | Line 201 | void registerHydrodynamicsModels() {
201      HydrodynamicsModelFactory::getInstance()->registerHydrodynamicsModel(new HydrodynamicsModelBuilder<AnalyticalModel>("AnalyticalModel"));
202  
203   }
187 – void calcHydrodynamicsProp(HydrodynamicsModel* model, Shape* shape,double viscosity,  double temperature, std::ostream& os, const std::string& prefix) {
188 –
189 –       shape->calcHydroProps(model, viscosity, temperature);
190 –        model->writeHydroProps(os);
191 –        std::ofstream ofs;
192 –        std::stringstream outputBeads;
193 –        outputBeads << prefix << "_" << model->getStuntDoubleName() << ".xyz";
194 –        ofs.open(outputBeads.str().c_str());        
195 –        model->writeBeads(ofs);
196 –        ofs.close();
197 – }

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