--- branches/development/src/io/DumpReader.cpp 2012/06/30 01:23:41 1763 +++ branches/development/src/io/DumpReader.cpp 2012/07/03 18:32:27 1764 @@ -58,16 +58,13 @@ #include "utils/simError.h" #include "utils/MemoryUtils.hpp" #include "utils/StringTokenizer.hpp" +#include "brains/Thermo.hpp" #ifdef IS_MPI - #include -#define TAKE_THIS_TAG_CHAR 0 -#define TAKE_THIS_TAG_INT 1 +#endif -#endif // is_mpi - namespace OpenMD { DumpReader::DumpReader(SimInfo* info, const std::string& filename) @@ -245,20 +242,18 @@ namespace OpenMD { if (needCOMprops_) { Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot(); + Thermo thermo(info_); Vector3d com; - Vector3d comvel; - Vector3d comw; - if (needPos_ && needVel_){ - info_->getComAll(com, comvel); - comw = info_->getAngularMomentum(); - }else{ - com = info_->getCom(); - comvel = 0.0; - comw = 0.0; - } - s->setCOMprops(com, comvel, comw); - } + if (needPos_ && needVel_) { + Vector3d comvel; + Vector3d comw; + thermo.getComAll(com, comvel); + comw = thermo.getAngularMomentum(); + } else { + com = thermo.getCom(); + } + } } void DumpReader::readSet(int whichFrame) { @@ -714,10 +709,10 @@ namespace OpenMD { hmat(2, 2) = tokenizer.nextTokenAsDouble(); s->setHmat(hmat); } else if (propertyName == "Thermostat") { - RealType chi = tokenizer.nextTokenAsDouble(); - RealType integralOfChiDt = tokenizer.nextTokenAsDouble(); - s->setChi(chi); - s->setIntegralOfChiDt(integralOfChiDt); + pair thermostat; + thermostat.first = tokenizer.nextTokenAsDouble(); + thermostat.second = tokenizer.nextTokenAsDouble(); + s->setThermostat(thermostat); } else if (propertyName == "Barostat") { Mat3x3d eta; eta(0, 0) = tokenizer.nextTokenAsDouble(); @@ -729,7 +724,7 @@ namespace OpenMD { eta(2, 0) = tokenizer.nextTokenAsDouble(); eta(2, 1) = tokenizer.nextTokenAsDouble(); eta(2, 2) = tokenizer.nextTokenAsDouble(); - s->setEta(eta); + s->setBarostat(eta); } else { sprintf(painCave.errMsg, "DumpReader Error: %s is an invalid property in \n", propertyName.c_str());