--- trunk/src/io/DumpWriter.hpp 2011/08/12 14:37:25 1610 +++ trunk/src/io/DumpWriter.hpp 2014/04/29 17:32:31 1993 @@ -35,8 +35,9 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #ifndef IO_DUMPWRITER_HPP @@ -52,7 +53,7 @@ #include #include #include -#include +// #include #include #include @@ -83,7 +84,8 @@ namespace OpenMD { void writeFrame(std::ostream& os); void writeFrameProperties(std::ostream& os, Snapshot* s); - std::string prepareDumpLine(StuntDouble* integrableObject); + std::string prepareDumpLine(StuntDouble* sd); + std::string prepareSiteLine(StuntDouble* sd, int ioIndex, int siteIndex); std::ostream* createOStream(const std::string& filename); void writeClosing(std::ostream& os); @@ -94,6 +96,10 @@ namespace OpenMD { bool needCompression_; bool needForceVector_; bool needParticlePot_; + bool needFlucQ_; + bool needElectricField_; + bool needSitePotential_; + bool doSiteData_; bool createDumpFile_; };