--- branches/development/src/io/DumpWriter.cpp 2012/06/30 01:23:41 1763 +++ branches/development/src/io/DumpWriter.cpp 2012/07/03 18:32:27 1764 @@ -50,7 +50,7 @@ #ifdef IS_MPI #include -#endif //is_mpi +#endif using namespace std; namespace OpenMD { @@ -257,20 +257,21 @@ namespace OpenMD { hmat(0, 2), hmat(1, 2), hmat(2, 2)); os << buffer; - RealType chi = s->getChi(); - RealType integralOfChiDt = s->getIntegralOfChiDt(); - if (isinf(chi) || isnan(chi) || - isinf(integralOfChiDt) || isnan(integralOfChiDt)) { + pair thermostat = s->getThermostat(); + + if (isinf(thermostat.first) || isnan(thermostat.first) || + isinf(thermostat.second) || isnan(thermostat.second)) { sprintf( painCave.errMsg, "DumpWriter detected a numerical error writing the thermostat"); painCave.isFatal = 1; simError(); } - sprintf(buffer, " Thermostat: %.10g , %.10g\n", chi, integralOfChiDt); + sprintf(buffer, " Thermostat: %.10g , %.10g\n", thermostat.first, + thermostat.second); os << buffer; Mat3x3d eta; - eta = s->getEta(); + eta = s->getBarostat(); for (unsigned int i = 0; i < 3; i++) { for (unsigned int j = 0; j < 3; j++) {