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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 921 by tim, Wed Mar 29 18:09:26 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
36 + * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37 + * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 + * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   */
41  
42   #include <iostream>
# Line 57 | Line 57
57   #include "utils/StringUtils.hpp"
58   #include "utils/simError.h"
59   #include "utils/MemoryUtils.hpp"
60 < using namespace oopse;
60 > using namespace OpenMD;
61  
62   struct SDShape{
63      StuntDouble* sd;
64      Shape* shape;
65   };
66   void registerHydrodynamicsModels();
67 + void writeHydroProps(std::ostream& os);
68  
69   int main(int argc, char* argv[]){
70    //register force fields
# Line 88 | Line 89 | int main(int argc, char* argv[]){
89      exit(1);
90    }
91    
91 –  mdFileName = dumpFileName;
92 –  mdFileName = mdFileName.substr(0, mdFileName.rfind(".")) + ".md";
93 –
92    if (args_info.output_given){
93      prefix = args_info.output_arg;
94    } else {
95 <    prefix = getPrefix(mdFileName);    
95 >    prefix = getPrefix(dumpFileName);    
96    }
97    std::string outputFilename = prefix + ".diff";
98      
99    //parse md file and set up the system
100    SimCreator creator;
101 <  SimInfo* info = creator.createSim(mdFileName, true);
101 >  SimInfo* info = creator.createSim(dumpFileName, true);
102      
103    SimInfo::MoleculeIterator mi;
104    Molecule* mol;
# Line 112 | Line 110 | int main(int argc, char* argv[]){
110    identMat(2,2) = 1.0;
111  
112    Globals* simParams = info->getSimParams();
113 <  double temperature;
114 <  double viscosity;
113 >  RealType temperature;
114 >  RealType viscosity;
115  
116    if (simParams->haveViscosity()) {
117      viscosity = simParams->getViscosity();
# Line 126 | Line 124 | int main(int argc, char* argv[]){
124    if (simParams->haveTargetTemp()) {
125      temperature = simParams->getTargetTemp();
126    } else {
127 <    sprintf(painCave.errMsg, "target temperaturemust be set\n");
127 >    sprintf(painCave.errMsg, "target temperature must be set\n");
128      painCave.isFatal = 1;
129      simError();  
130    }
# Line 156 | Line 154 | int main(int argc, char* argv[]){
154  
155  
156    
159 –  std::ofstream outputDiff(outputFilename.c_str());
157    std::map<std::string, SDShape>::iterator si;
158    for (si = uniqueStuntDoubles.begin(); si != uniqueStuntDoubles.end(); ++si) {
159        HydrodynamicsModel* model;
# Line 181 | Line 178 | int main(int argc, char* argv[]){
178  
179          //if beads option is turned on, skip the calculation
180          if (!args_info.beads_flag) {
181 <            shape->calcHydroProps(model, viscosity, temperature);
182 <            model->writeHydroProps(outputDiff);
181 >          model->calcHydroProps(shape, viscosity, temperature);
182 >          std::ofstream outputDiff;
183 >          outputDiff.open(outputFilename.c_str());
184 >          model->writeHydroProps(outputDiff);
185 >          outputDiff.close();
186          }
187 <
187 >        
188          delete model;
189    }
190  
# Line 200 | Line 200 | void registerHydrodynamicsModels() {
200      HydrodynamicsModelFactory::getInstance()->registerHydrodynamicsModel(new HydrodynamicsModelBuilder<AnalyticalModel>("AnalyticalModel"));
201  
202   }
203 –

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