--- trunk/OOPSE/libmdtools/SimSetup.cpp 2004/01/19 18:36:21 962 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2004/01/19 21:17:39 965 @@ -637,8 +637,8 @@ void SimSetup::gatherInfo(void){ } else{ sprintf(painCave.errMsg, - "SimSetup Warning. Unrecognized Ensemble -> %s, " - "reverting to NVE for this simulation.\n", + "SimSetup Warning. Unrecognized Ensemble -> %s \n" + "\treverting to NVE for this simulation.\n", ensemble); painCave.isFatal = 0; simError(); @@ -670,8 +670,8 @@ void SimSetup::gatherInfo(void){ if (!the_components[i]->haveNMol()){ // we have a problem sprintf(painCave.errMsg, - "SimSetup Error. No global NMol or component NMol" - " given. Cannot calculate the number of atoms.\n"); + "SimSetup Error. No global NMol or component NMol given.\n" + "\tCannot calculate the number of atoms.\n"); painCave.isFatal = 1; simError(); } @@ -694,28 +694,40 @@ void SimSetup::gatherInfo(void){ //check whether sample time, status time, thermal time and reset time are divisble by dt if (!isDivisible(globals->getSampleTime(), globals->getDt())){ sprintf(painCave.errMsg, - "Sample time is not divisible by dt \n"); + "Sample time is not divisible by dt.\n" + "\tThis will result in samples that are not uniformly\n" + "\tdistributed in time. If this is a problem, change\n" + "\tyour sampleTime variable.\n"); painCave.isFatal = 0; simError(); } if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){ sprintf(painCave.errMsg, - "Status time is not divisible by dt\n"); + "Status time is not divisible by dt.\n" + "\tThis will result in status reports that are not uniformly\n" + "\tdistributed in time. If this is a problem, change \n" + "\tyour statusTime variable.\n"); painCave.isFatal = 0; simError(); } if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){ sprintf(painCave.errMsg, - "Thermal time is not divisible by dt\n"); + "Thermal time is not divisible by dt.\n" + "\tThis will result in thermalizations that are not uniformly\n" + "\tdistributed in time. If this is a problem, change \n" + "\tyour thermalTime variable.\n"); painCave.isFatal = 0; simError(); } if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){ sprintf(painCave.errMsg, - "Reset time is not divisible by dt\n"); + "Reset time is not divisible by dt.\n" + "\tThis will result in integrator resets that are not uniformly\n" + "\tdistributed in time. If this is a problem, change\n" + "\tyour resetTime variable.\n"); painCave.isFatal = 0; simError(); } @@ -834,8 +846,9 @@ void SimSetup::finalInfoCheck(void){ if (!globals->haveECR()){ sprintf(painCave.errMsg, - "SimSetup Warning: using default value of 15.0 angstroms" - "box length for the electrostaticCutoffRadius.\n"); + "SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" + "\tOOPSE will use a default value of 15.0 angstroms" + "\tfor the electrostaticCutoffRadius.\n"); painCave.isFatal = 0; simError(); theEcr = 15.0; @@ -846,8 +859,10 @@ void SimSetup::finalInfoCheck(void){ if (!globals->haveEST()){ sprintf(painCave.errMsg, - "SimSetup Warning: using default value of 0.05 * the " - "electrostaticCutoffRadius for the electrostaticSkinThickness\n"); + "SimSetup Warning: No value was set for electrostaticSkinThickness.\n" + "\tOOPSE will use a default value of\n" + "\t0.05 * electrostaticCutoffRadius\n" + "\tfor the electrostaticSkinThickness\n"); painCave.isFatal = 0; simError(); theEst = 0.05 * theEcr; @@ -860,8 +875,9 @@ void SimSetup::finalInfoCheck(void){ if (!globals->haveDielectric()){ sprintf(painCave.errMsg, - "SimSetup Error: You are trying to use Reaction Field without" - "setting a dielectric constant!\n"); + "SimSetup Error: No Dielectric constant was set.\n" + "\tYou are trying to use Reaction Field without" + "\tsetting a dielectric constant!\n"); painCave.isFatal = 1; simError(); } @@ -871,8 +887,9 @@ void SimSetup::finalInfoCheck(void){ if (usesDipoles){ if (!globals->haveECR()){ sprintf(painCave.errMsg, - "SimSetup Warning: using default value of 15.0 angstroms" - "box length for the electrostaticCutoffRadius.\n"); + "SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" + "\tOOPSE will use a default value of 15.0 angstroms" + "\tfor the electrostaticCutoffRadius.\n"); painCave.isFatal = 0; simError(); theEcr = 15.0; @@ -883,9 +900,10 @@ void SimSetup::finalInfoCheck(void){ if (!globals->haveEST()){ sprintf(painCave.errMsg, - "SimSetup Warning: using default value of 0.05 * the " - "electrostaticCutoffRadius for the " - "electrostaticSkinThickness\n"); + "SimSetup Warning: No value was set for electrostaticSkinThickness.\n" + "\tOOPSE will use a default value of\n" + "\t0.05 * electrostaticCutoffRadius\n" + "\tfor the electrostaticSkinThickness\n"); painCave.isFatal = 0; simError(); theEst = 0.05 * theEcr; @@ -1234,8 +1252,8 @@ void SimSetup::mpiMolDivide(void){ if (local_atoms != info[0].n_atoms){ sprintf(painCave.errMsg, - "SimSetup error: mpiSim's localAtom (%d) and SimSetup's" - " localAtom (%d) are not equal.\n", + "SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n" + "\tlocalAtom (%d) are not equal.\n", info[0].n_atoms, local_atoms); painCave.isFatal = 1; simError(); @@ -1377,7 +1395,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use the NVT\n" - " ensemble, you must set tauThermostat.\n"); + "\tensemble, you must set tauThermostat.\n"); painCave.isFatal = 1; simError(); } @@ -1400,7 +1418,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use a constant pressure\n" - " ensemble, you must set targetPressure in the BASS file.\n"); + "\tensemble, you must set targetPressure in the BASS file.\n"); painCave.isFatal = 1; simError(); } @@ -1410,7 +1428,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n" - " ensemble, you must set tauThermostat.\n"); + "\tensemble, you must set tauThermostat.\n"); painCave.isFatal = 1; simError(); } @@ -1420,7 +1438,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n" - " ensemble, you must set tauBarostat.\n"); + "\tensemble, you must set tauBarostat.\n"); painCave.isFatal = 1; simError(); } @@ -1443,7 +1461,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use a constant pressure\n" - " ensemble, you must set targetPressure in the BASS file.\n"); + "\tensemble, you must set targetPressure in the BASS file.\n"); painCave.isFatal = 1; simError(); } @@ -1454,7 +1472,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n" - " ensemble, you must set tauThermostat.\n"); + "\tensemble, you must set tauThermostat.\n"); painCave.isFatal = 1; simError(); } @@ -1465,7 +1483,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n" - " ensemble, you must set tauBarostat.\n"); + "\tensemble, you must set tauBarostat.\n"); painCave.isFatal = 1; simError(); } @@ -1488,7 +1506,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use a constant pressure\n" - " ensemble, you must set targetPressure in the BASS file.\n"); + "\tensemble, you must set targetPressure in the BASS file.\n"); painCave.isFatal = 1; simError(); } @@ -1498,7 +1516,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n" - " ensemble, you must set tauThermostat.\n"); + "\tensemble, you must set tauThermostat.\n"); painCave.isFatal = 1; simError(); } @@ -1508,7 +1526,7 @@ void SimSetup::makeIntegrator(void){ else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n" - " ensemble, you must set tauBarostat.\n"); + "\tensemble, you must set tauBarostat.\n"); painCave.isFatal = 1; simError(); } @@ -1561,8 +1579,8 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ } else{ sprintf(painCave.errMsg, - "ZConstraint error: If you use an ZConstraint\n" - " , you must set sample time.\n"); + "ZConstraint error: If you use a ZConstraint,\n" + "\tyou must set zconsTime.\n"); painCave.isFatal = 1; simError(); } @@ -1577,8 +1595,9 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ else{ double defaultZConsTol = 0.01; sprintf(painCave.errMsg, - "ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n" - " , default value %f is used.\n", + "ZConstraint Warning: Tolerance for z-constraint method is not specified.\n" + "\tOOPSE will use a default value of %f.\n" + "\tTo set the tolerance, use the zconsTol variable.\n", defaultZConsTol); painCave.isFatal = 0; simError(); @@ -1596,8 +1615,9 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ } else{ sprintf(painCave.errMsg, - "ZConstraint Warning: User does not set force Subtraction policy, " - "PolicyByMass is used\n"); + "ZConstraint Warning: No force subtraction policy was set.\n" + "\tOOPSE will use PolicyByMass.\n" + "\tTo set the policy, use the zconsForcePolicy variable.\n"); painCave.isFatal = 0; simError(); zconsForcePolicy->setData("BYMASS"); @@ -1641,7 +1661,7 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ //check the uniqueness of index if(!zconsParaData->isIndexUnique()){ sprintf(painCave.errMsg, - "ZConstraint Error: molIndex is not unique\n"); + "ZConstraint Error: molIndex is not unique!\n"); painCave.isFatal = 1; simError(); }