--- branches/development/src/io/DumpWriter.cpp 2012/06/10 14:05:02 1752 +++ branches/development/src/io/DumpWriter.cpp 2012/07/06 22:01:58 1767 @@ -44,13 +44,19 @@ #include "primitives/Molecule.hpp" #include "utils/simError.h" #include "io/basic_teebuf.hpp" +#ifdef HAVE_ZLIB #include "io/gzstream.hpp" +#endif #include "io/Globals.hpp" +#ifdef _MSC_VER +#define isnan(x) _isnan((x)) +#define isinf(x) (!_finite(x) && !_isnan(x)) +#endif #ifdef IS_MPI #include -#endif //is_mpi +#endif using namespace std; namespace OpenMD { @@ -257,20 +263,21 @@ 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++) { @@ -678,7 +685,7 @@ namespace OpenMD { std::ostream* DumpWriter::createOStream(const std::string& filename) { std::ostream* newOStream; -#ifdef HAVE_LIBZ +#ifdef HAVE_ZLIB if (needCompression_) { newOStream = new ogzstream(filename.c_str()); } else {