| 44 |
|
#include "primitives/Molecule.hpp" |
| 45 |
|
#include "utils/simError.h" |
| 46 |
|
#include "io/basic_teebuf.hpp" |
| 47 |
+ |
#ifdef HAVE_ZLIB |
| 48 |
|
#include "io/gzstream.hpp" |
| 49 |
+ |
#endif |
| 50 |
|
#include "io/Globals.hpp" |
| 51 |
|
|
| 52 |
+ |
#ifdef _MSC_VER |
| 53 |
+ |
#define isnan(x) _isnan((x)) |
| 54 |
+ |
#define isinf(x) (!_finite(x) && !_isnan(x)) |
| 55 |
+ |
#endif |
| 56 |
|
|
| 57 |
|
#ifdef IS_MPI |
| 58 |
|
#include <mpi.h> |
| 59 |
< |
#endif //is_mpi |
| 59 |
> |
#endif |
| 60 |
|
|
| 61 |
|
using namespace std; |
| 62 |
|
namespace OpenMD { |
| 263 |
|
hmat(0, 2), hmat(1, 2), hmat(2, 2)); |
| 264 |
|
os << buffer; |
| 265 |
|
|
| 266 |
< |
RealType chi = s->getChi(); |
| 267 |
< |
RealType integralOfChiDt = s->getIntegralOfChiDt(); |
| 268 |
< |
if (isinf(chi) || isnan(chi) || |
| 269 |
< |
isinf(integralOfChiDt) || isnan(integralOfChiDt)) { |
| 266 |
> |
pair<RealType, RealType> thermostat = s->getThermostat(); |
| 267 |
> |
|
| 268 |
> |
if (isinf(thermostat.first) || isnan(thermostat.first) || |
| 269 |
> |
isinf(thermostat.second) || isnan(thermostat.second)) { |
| 270 |
|
sprintf( painCave.errMsg, |
| 271 |
|
"DumpWriter detected a numerical error writing the thermostat"); |
| 272 |
|
painCave.isFatal = 1; |
| 273 |
|
simError(); |
| 274 |
|
} |
| 275 |
< |
sprintf(buffer, " Thermostat: %.10g , %.10g\n", chi, integralOfChiDt); |
| 275 |
> |
sprintf(buffer, " Thermostat: %.10g , %.10g\n", thermostat.first, |
| 276 |
> |
thermostat.second); |
| 277 |
|
os << buffer; |
| 278 |
|
|
| 279 |
|
Mat3x3d eta; |
| 280 |
< |
eta = s->getEta(); |
| 280 |
> |
eta = s->getBarostat(); |
| 281 |
|
|
| 282 |
|
for (unsigned int i = 0; i < 3; i++) { |
| 283 |
|
for (unsigned int j = 0; j < 3; j++) { |
| 685 |
|
std::ostream* DumpWriter::createOStream(const std::string& filename) { |
| 686 |
|
|
| 687 |
|
std::ostream* newOStream; |
| 688 |
< |
#ifdef HAVE_LIBZ |
| 688 |
> |
#ifdef HAVE_ZLIB |
| 689 |
|
if (needCompression_) { |
| 690 |
|
newOStream = new ogzstream(filename.c_str()); |
| 691 |
|
} else { |
