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root/OpenMD/trunk/src/brains/SimCreator.cpp
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Comparing trunk/src/brains/SimCreator.cpp (file contents):
Revision 490 by tim, Wed Apr 13 18:41:17 2005 UTC vs.
Revision 749 by tim, Wed Nov 16 23:10:02 2005 UTC

# Line 71 | Line 71 | namespace oopse {
71      if (worldRank == 0) {
72   #endif // is_mpi
73        
74 –      simParams->initalize();
74        set_interface_stamps(stamps, simParams);
75        
76   #ifdef IS_MPI
# Line 96 | Line 95 | namespace oopse {
95      
96    }
97    
98 <  SimInfo*  SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) {
98 >  SimInfo*  SimCreator::createSim(const std::string & mdFileName,
99 >                                  bool loadInitCoords) {
100      
101      MakeStamps * stamps = new MakeStamps();
102      
# Line 106 | Line 106 | namespace oopse {
106      parseFile(mdFileName, stamps, simParams);
107      
108      //create the force field
109 <    ForceField * ff = ForceFieldFactory::getInstance()->createForceField(
110 <                                                                         simParams->getForceField());
109 >    ForceField * ff = ForceFieldFactory::getInstance()
110 >      ->createForceField(simParams->getForceField());
111      
112      if (ff == NULL) {
113 <      sprintf(painCave.errMsg, "ForceField Factory can not create %s force field\n",
114 <              simParams->getForceField());
113 >      sprintf(painCave.errMsg,
114 >              "ForceField Factory can not create %s force field\n",
115 >              simParams->getForceField().c_str());
116        painCave.isFatal = 1;
117        simError();
118      }
# Line 186 | Line 187 | namespace oopse {
187    
188    void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) {
189      
190 <    //figure out the ouput file names
190 >    //figure out the output file names
191      std::string prefix;
192      
193   #ifdef IS_MPI
# Line 602 | Line 603 | namespace oopse {
603        //invalid initial coordinate file
604        sprintf(painCave.errMsg,
605                "Initial configuration file %s should at least contain one frame\n",
606 <              simParams->getInitialConfig());
606 >              simParams->getInitialConfig().c_str());
607        painCave.isFatal = 1;
608        simError();
609      }

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