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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 962 by tim, Mon Jan 19 18:36:21 2004 UTC vs.
Revision 965 by gezelter, Mon Jan 19 21:17:39 2004 UTC

# Line 637 | Line 637 | void SimSetup::gatherInfo(void){
637    }
638    else{
639      sprintf(painCave.errMsg,
640 <            "SimSetup Warning. Unrecognized Ensemble -> %s, "
641 <            "reverting to NVE for this simulation.\n",
640 >            "SimSetup Warning. Unrecognized Ensemble -> %s \n"
641 >            "\treverting to NVE for this simulation.\n",
642              ensemble);
643           painCave.isFatal = 0;
644           simError();
# Line 670 | Line 670 | void SimSetup::gatherInfo(void){
670        if (!the_components[i]->haveNMol()){
671          // we have a problem
672          sprintf(painCave.errMsg,
673 <                "SimSetup Error. No global NMol or component NMol"
674 <                " given. Cannot calculate the number of atoms.\n");
673 >                "SimSetup Error. No global NMol or component NMol given.\n"
674 >                "\tCannot calculate the number of atoms.\n");
675          painCave.isFatal = 1;
676          simError();
677        }
# Line 694 | Line 694 | void SimSetup::gatherInfo(void){
694    //check whether sample time, status time, thermal time and reset time are divisble by dt
695    if (!isDivisible(globals->getSampleTime(), globals->getDt())){
696      sprintf(painCave.errMsg,
697 <              "Sample time is not divisible by dt \n");
697 >            "Sample time is not divisible by dt.\n"
698 >            "\tThis will result in samples that are not uniformly\n"
699 >            "\tdistributed in time.  If this is a problem, change\n"
700 >            "\tyour sampleTime variable.\n");
701      painCave.isFatal = 0;
702      simError();    
703    }
704  
705    if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
706      sprintf(painCave.errMsg,
707 <              "Status time is not divisible by dt\n");
707 >            "Status time is not divisible by dt.\n"
708 >            "\tThis will result in status reports that are not uniformly\n"
709 >            "\tdistributed in time.  If this is a problem, change \n"
710 >            "\tyour statusTime variable.\n");
711      painCave.isFatal = 0;
712      simError();    
713    }
714  
715    if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
716      sprintf(painCave.errMsg,
717 <              "Thermal time is not divisible by dt\n");
717 >            "Thermal time is not divisible by dt.\n"
718 >            "\tThis will result in thermalizations that are not uniformly\n"
719 >            "\tdistributed in time.  If this is a problem, change \n"
720 >            "\tyour thermalTime variable.\n");
721      painCave.isFatal = 0;
722      simError();    
723    }  
724  
725    if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
726      sprintf(painCave.errMsg,
727 <              "Reset time is not divisible by dt\n");
727 >            "Reset time is not divisible by dt.\n"
728 >            "\tThis will result in integrator resets that are not uniformly\n"
729 >            "\tdistributed in time.  If this is a problem, change\n"
730 >            "\tyour resetTime variable.\n");
731      painCave.isFatal = 0;
732      simError();    
733    }
# Line 834 | Line 846 | void SimSetup::finalInfoCheck(void){
846  
847        if (!globals->haveECR()){
848          sprintf(painCave.errMsg,
849 <                "SimSetup Warning: using default value of 15.0 angstroms"
850 <                "box length for the electrostaticCutoffRadius.\n");
849 >                "SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
850 >                "\tOOPSE will use a default value of 15.0 angstroms"
851 >                "\tfor the electrostaticCutoffRadius.\n");
852          painCave.isFatal = 0;
853          simError();
854          theEcr = 15.0;
# Line 846 | Line 859 | void SimSetup::finalInfoCheck(void){
859  
860        if (!globals->haveEST()){
861          sprintf(painCave.errMsg,
862 <                "SimSetup Warning: using default value of 0.05 * the "
863 <                "electrostaticCutoffRadius for the electrostaticSkinThickness\n");
862 >                "SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
863 >                "\tOOPSE will use a default value of\n"
864 >                "\t0.05 * electrostaticCutoffRadius\n"
865 >                "\tfor the electrostaticSkinThickness\n");
866          painCave.isFatal = 0;
867          simError();
868          theEst = 0.05 * theEcr;
# Line 860 | Line 875 | void SimSetup::finalInfoCheck(void){
875  
876        if (!globals->haveDielectric()){
877          sprintf(painCave.errMsg,
878 <                "SimSetup Error: You are trying to use Reaction Field without"
879 <                "setting a dielectric constant!\n");
878 >                "SimSetup Error: No Dielectric constant was set.\n"
879 >                "\tYou are trying to use Reaction Field without"
880 >                "\tsetting a dielectric constant!\n");
881          painCave.isFatal = 1;
882          simError();
883        }
# Line 871 | Line 887 | void SimSetup::finalInfoCheck(void){
887        if (usesDipoles){
888          if (!globals->haveECR()){
889            sprintf(painCave.errMsg,
890 <                  "SimSetup Warning: using default value of 15.0 angstroms"
891 <                  "box length for the electrostaticCutoffRadius.\n");
890 >                  "SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
891 >                  "\tOOPSE will use a default value of 15.0 angstroms"
892 >                  "\tfor the electrostaticCutoffRadius.\n");
893            painCave.isFatal = 0;
894            simError();
895            theEcr = 15.0;
# Line 883 | Line 900 | void SimSetup::finalInfoCheck(void){
900          
901          if (!globals->haveEST()){
902            sprintf(painCave.errMsg,
903 <                  "SimSetup Warning: using default value of 0.05 * the "
904 <                  "electrostaticCutoffRadius for the "
905 <                  "electrostaticSkinThickness\n");
903 >                  "SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
904 >                  "\tOOPSE will use a default value of\n"
905 >                  "\t0.05 * electrostaticCutoffRadius\n"
906 >                  "\tfor the electrostaticSkinThickness\n");
907            painCave.isFatal = 0;
908            simError();
909            theEst = 0.05 * theEcr;
# Line 1234 | Line 1252 | void SimSetup::mpiMolDivide(void){
1252  
1253    if (local_atoms != info[0].n_atoms){
1254      sprintf(painCave.errMsg,
1255 <            "SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1256 <            " localAtom (%d) are not equal.\n",
1255 >            "SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1256 >            "\tlocalAtom (%d) are not equal.\n",
1257              info[0].n_atoms, local_atoms);
1258      painCave.isFatal = 1;
1259      simError();
# Line 1377 | Line 1395 | void SimSetup::makeIntegrator(void){
1395          else{
1396            sprintf(painCave.errMsg,
1397                    "SimSetup error: If you use the NVT\n"
1398 <                  "    ensemble, you must set tauThermostat.\n");
1398 >                  "\tensemble, you must set tauThermostat.\n");
1399            painCave.isFatal = 1;
1400            simError();
1401          }
# Line 1400 | Line 1418 | void SimSetup::makeIntegrator(void){
1418          else{
1419            sprintf(painCave.errMsg,
1420                    "SimSetup error: If you use a constant pressure\n"
1421 <                  "    ensemble, you must set targetPressure in the BASS file.\n");
1421 >                  "\tensemble, you must set targetPressure in the BASS file.\n");
1422            painCave.isFatal = 1;
1423            simError();
1424          }
# Line 1410 | Line 1428 | void SimSetup::makeIntegrator(void){
1428          else{
1429            sprintf(painCave.errMsg,
1430                    "SimSetup error: If you use an NPT\n"
1431 <                  "    ensemble, you must set tauThermostat.\n");
1431 >                  "\tensemble, you must set tauThermostat.\n");
1432            painCave.isFatal = 1;
1433            simError();
1434          }
# Line 1420 | Line 1438 | void SimSetup::makeIntegrator(void){
1438          else{
1439            sprintf(painCave.errMsg,
1440                    "SimSetup error: If you use an NPT\n"
1441 <                  "    ensemble, you must set tauBarostat.\n");
1441 >                  "\tensemble, you must set tauBarostat.\n");
1442            painCave.isFatal = 1;
1443            simError();
1444          }
# Line 1443 | Line 1461 | void SimSetup::makeIntegrator(void){
1461          else{
1462            sprintf(painCave.errMsg,
1463                    "SimSetup error: If you use a constant pressure\n"
1464 <                  "    ensemble, you must set targetPressure in the BASS file.\n");
1464 >                  "\tensemble, you must set targetPressure in the BASS file.\n");
1465            painCave.isFatal = 1;
1466            simError();
1467          }    
# Line 1454 | Line 1472 | void SimSetup::makeIntegrator(void){
1472          else{
1473            sprintf(painCave.errMsg,
1474                    "SimSetup error: If you use an NPT\n"
1475 <                  "    ensemble, you must set tauThermostat.\n");
1475 >                  "\tensemble, you must set tauThermostat.\n");
1476            painCave.isFatal = 1;
1477            simError();
1478          }
# Line 1465 | Line 1483 | void SimSetup::makeIntegrator(void){
1483          else{
1484            sprintf(painCave.errMsg,
1485                    "SimSetup error: If you use an NPT\n"
1486 <                  "    ensemble, you must set tauBarostat.\n");
1486 >                  "\tensemble, you must set tauBarostat.\n");
1487            painCave.isFatal = 1;
1488            simError();
1489          }
# Line 1488 | Line 1506 | void SimSetup::makeIntegrator(void){
1506          else{
1507            sprintf(painCave.errMsg,
1508                    "SimSetup error: If you use a constant pressure\n"
1509 <                  "    ensemble, you must set targetPressure in the BASS file.\n");
1509 >                  "\tensemble, you must set targetPressure in the BASS file.\n");
1510            painCave.isFatal = 1;
1511            simError();
1512          }    
# Line 1498 | Line 1516 | void SimSetup::makeIntegrator(void){
1516          else{
1517            sprintf(painCave.errMsg,
1518                    "SimSetup error: If you use an NPT\n"
1519 <                  "    ensemble, you must set tauThermostat.\n");
1519 >                  "\tensemble, you must set tauThermostat.\n");
1520            painCave.isFatal = 1;
1521            simError();
1522          }
# Line 1508 | Line 1526 | void SimSetup::makeIntegrator(void){
1526          else{
1527            sprintf(painCave.errMsg,
1528                    "SimSetup error: If you use an NPT\n"
1529 <                  "    ensemble, you must set tauBarostat.\n");
1529 >                  "\tensemble, you must set tauBarostat.\n");
1530            painCave.isFatal = 1;
1531            simError();
1532          }
# Line 1561 | Line 1579 | void SimSetup::setupZConstraint(SimInfo& theInfo){
1579    }
1580    else{
1581      sprintf(painCave.errMsg,
1582 <            "ZConstraint error: If you use an ZConstraint\n"
1583 <            " , you must set sample time.\n");
1582 >            "ZConstraint error: If you use a ZConstraint,\n"
1583 >            "\tyou must set zconsTime.\n");
1584      painCave.isFatal = 1;
1585      simError();
1586    }
# Line 1577 | Line 1595 | void SimSetup::setupZConstraint(SimInfo& theInfo){
1595    else{
1596      double defaultZConsTol = 0.01;
1597      sprintf(painCave.errMsg,
1598 <            "ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1599 <            " , default value %f is used.\n",
1598 >            "ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1599 >            "\tOOPSE will use a default value of %f.\n"
1600 >            "\tTo set the tolerance, use the zconsTol variable.\n",
1601              defaultZConsTol);
1602      painCave.isFatal = 0;
1603      simError();      
# Line 1596 | Line 1615 | void SimSetup::setupZConstraint(SimInfo& theInfo){
1615    }
1616    else{
1617      sprintf(painCave.errMsg,
1618 <            "ZConstraint Warning: User does not set force Subtraction policy, "
1619 <            "PolicyByMass is used\n");
1618 >            "ZConstraint Warning: No force subtraction policy was set.\n"
1619 >            "\tOOPSE will use PolicyByMass.\n"
1620 >            "\tTo set the policy, use the zconsForcePolicy variable.\n");
1621      painCave.isFatal = 0;
1622      simError();
1623      zconsForcePolicy->setData("BYMASS");
# Line 1641 | Line 1661 | void SimSetup::setupZConstraint(SimInfo& theInfo){
1661    //check the uniqueness of index  
1662    if(!zconsParaData->isIndexUnique()){
1663      sprintf(painCave.errMsg,
1664 <            "ZConstraint Error: molIndex is not unique\n");
1664 >            "ZConstraint Error: molIndex is not unique!\n");
1665      painCave.isFatal = 1;
1666      simError();
1667    }

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