--- trunk/src/io/DumpWriter.cpp 2014/04/24 17:30:00 1992 +++ trunk/src/io/DumpWriter.cpp 2014/04/29 17:32:31 1993 @@ -64,7 +64,8 @@ namespace OpenMD { namespace OpenMD { DumpWriter::DumpWriter(SimInfo* info) - : info_(info), filename_(info->getDumpFileName()), eorFilename_(info->getFinalConfigFileName()){ + : info_(info), filename_(info->getDumpFileName()), + eorFilename_(info->getFinalConfigFileName()){ Globals* simParams = info->getSimParams(); needCompression_ = simParams->getCompressDumpFile(); @@ -72,8 +73,10 @@ namespace OpenMD { needParticlePot_ = simParams->getOutputParticlePotential(); needFlucQ_ = simParams->getOutputFluctuatingCharges(); needElectricField_ = simParams->getOutputElectricField(); + needSitePotential_ = simParams->getOutputSitePotential(); - if (needParticlePot_ || needFlucQ_ || needElectricField_) { + if (needParticlePot_ || needFlucQ_ || needElectricField_ || + needSitePotential_) { doSiteData_ = true; } else { doSiteData_ = false; @@ -121,8 +124,10 @@ namespace OpenMD { needParticlePot_ = simParams->getOutputParticlePotential(); needFlucQ_ = simParams->getOutputFluctuatingCharges(); needElectricField_ = simParams->getOutputElectricField(); + needSitePotential_ = simParams->getOutputSitePotential(); - if (needParticlePot_ || needFlucQ_ || needElectricField_) { + if (needParticlePot_ || needFlucQ_ || needElectricField_ || + needSitePotential_) { doSiteData_ = true; } else { doSiteData_ = false; @@ -170,8 +175,10 @@ namespace OpenMD { needParticlePot_ = simParams->getOutputParticlePotential(); needFlucQ_ = simParams->getOutputFluctuatingCharges(); needElectricField_ = simParams->getOutputElectricField(); + needSitePotential_ = simParams->getOutputSitePotential(); - if (needParticlePot_ || needFlucQ_ || needElectricField_) { + if (needParticlePot_ || needFlucQ_ || needElectricField_ || + needSitePotential_) { doSiteData_ = true; } else { doSiteData_ = false; @@ -710,8 +717,23 @@ namespace OpenMD { line += tempBuffer; } } - + if (needSitePotential_) { + if (storageLayout & DataStorage::dslSitePotential) { + type += "s"; + RealType sPot = sd->getSitePotential(); + if (isinf(sPot) || isnan(sPot) ) { + sprintf( painCave.errMsg, + "DumpWriter detected a numerical error writing the" + " site potential for object %s", id.c_str()); + painCave.isFatal = 1; + simError(); + } + sprintf(tempBuffer, " %13e ", sPot); + line += tempBuffer; + } + } + if (needParticlePot_) { if (storageLayout & DataStorage::dslParticlePot) { type += "u";