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root/group/trunk/OOPSE-1.0/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE-1.0/libmdtools/SimSetup.cpp (file contents):
Revision 1417 by tim, Tue Jul 27 15:41:17 2004 UTC vs.
Revision 1418 by gezelter, Tue Jul 27 16:13:29 2004 UTC

# Line 122 | Line 122 | void SimSetup::createSim(void){
122  
123   void SimSetup::createSim(void){
124  
125 <  // gather all of the information from the Bass file
125 >  // gather all of the information from the meta-data file
126  
127    gatherInfo();
128  
# Line 646 | Line 646 | void SimSetup::makeMolecules(void){
646  
647   }
648  
649 < void SimSetup::initFromBass(void){
649 > void SimSetup::initFromMetaDataFile(void){
650    int i, j, k;
651    int n_cells;
652    double cellx, celly, cellz;
# Line 769 | Line 769 | void SimSetup::makeElement(double x, double y, double
769      current_atom = comp_stamps[current_comp]->getAtom(k);
770      if (!current_atom->havePosition()){
771        sprintf(painCave.errMsg,
772 <              "SimSetup:initFromBass error.\n"
772 >              "SimSetup:initFromMetaData error.\n"
773                "\tComponent %s, atom %s does not have a position specified.\n"
774                "\tThe initialization routine is unable to give a start"
775                " position.\n",
# Line 1003 | Line 1003 | void SimSetup::gatherInfo(void){
1003                    "\tKeyword useSolidThermInt was set to 'true' but\n"
1004                    "\tthermodynamicIntegrationLambda (and/or\n"
1005                    "\tthermodynamicIntegrationK) was not specified.\n"
1006 <                  "\tPlease provide a lambda value and k value in your .md file.\n");
1006 >                  "\tPlease provide a lambda value and k value in your meta-data file.\n");
1007            painCave.isFatal = 1;
1008            simError();    
1009          }
# Line 1012 | Line 1012 | void SimSetup::gatherInfo(void){
1012          if (globals->getUseSolidThermInt()) {
1013            sprintf( painCave.errMsg,
1014                     "SimSetup Warning: It appears that you have both solid and\n"
1015 <                   "\tliquid thermodynamic integration activated in your .md\n"
1015 >                   "\tliquid thermodynamic integration activated in your meta-data\n"
1016                     "\tfile. To avoid confusion, specify only one technique in\n"
1017 <                   "\tyour .md file. Liquid-state thermodynamic integration\n"
1017 >                   "\tyour meta-data file. Liquid-state thermodynamic integration\n"
1018                     "\twill be assumed for the current simulation. If this is not\n"
1019                     "\twhat you desire, set useSolidThermInt to 'true' and\n"
1020 <                   "\tuseLiquidThermInt to 'false' in your .md file.\n");
1020 >                   "\tuseLiquidThermInt to 'false' in your meta-data file.\n");
1021            painCave.isFatal = 0;
1022            simError();
1023          }
# Line 1032 | Line 1032 | void SimSetup::gatherInfo(void){
1032                    "\tKeyword useLiquidThermInt was set to 'true' but\n"
1033                    "\tthermodynamicIntegrationLambda (and/or\n"
1034                    "\tthermodynamicIntegrationK) was not specified.\n"
1035 <                  "\tPlease provide a lambda value and k value in your .md file.\n");
1035 >                  "\tPlease provide a lambda value and k value in your meta-data file.\n");
1036            painCave.isFatal = 1;
1037            simError();    
1038          }
# Line 1041 | Line 1041 | void SimSetup::gatherInfo(void){
1041          sprintf(painCave.errMsg,
1042                  "SimSetup Warning: If you want to use Thermodynamic\n"
1043                  "\tIntegration, set useSolidThermInt or useLiquidThermInt to\n"
1044 <                "\t'true' in your .md file.  These keywords are set to\n"
1044 >                "\t'true' in your meta-data file.  These keywords are set to\n"
1045                  "\t'false' by default, so your lambda and/or k values are\n"
1046                  "\tbeing ignored.\n");
1047          painCave.isFatal = 0;
# Line 1136 | Line 1136 | void SimSetup::gatherInfo(void){
1136    }
1137    
1138   #ifdef IS_MPI
1139 <  strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
1139 >  strcpy(checkPointMsg, "Successfully gathered all information from meta-data file\n");
1140    MPIcheckPoint();
1141   #endif // is_mpi
1142   }
# Line 1765 | Line 1765 | void SimSetup::makeIntegrator(void){
1765          else{
1766            sprintf(painCave.errMsg,
1767                    "SimSetup error: If you use a constant pressure\n"
1768 <                  "\tensemble, you must set targetPressure in the BASS file.\n");
1768 >                  "\tensemble, you must set targetPressure in the meta-data file.\n");
1769            painCave.isFatal = 1;
1770            simError();
1771          }
# Line 1816 | Line 1816 | void SimSetup::makeIntegrator(void){
1816          else{
1817            sprintf(painCave.errMsg,
1818                    "SimSetup error: If you use a constant pressure\n"
1819 <                  "\tensemble, you must set targetPressure in the BASS file.\n");
1819 >                  "\tensemble, you must set targetPressure in the meta-data file.\n");
1820            painCave.isFatal = 1;
1821            simError();
1822          }    
# Line 1869 | Line 1869 | void SimSetup::makeIntegrator(void){
1869          else{
1870            sprintf(painCave.errMsg,
1871                    "SimSetup error: If you use a constant pressure\n"
1872 <                  "\tensemble, you must set targetPressure in the BASS file.\n");
1872 >                  "\tensemble, you must set targetPressure in the meta-data file.\n");
1873            painCave.isFatal = 1;
1874            simError();
1875          }    

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