1 #ifndef DDMD_EXTERNAL_ENERGY_AVERAGE_H 2 #define DDMD_EXTERNAL_ENERGY_AVERAGE_H 11 #include <ddMd/analyzers/Analyzer.h> 12 #include <ddMd/simulation/Simulation.h> 13 #include <util/accumulators/Average.h> 49 virtual void readParameters(std::istream& in);
75 virtual void sample(
long iStep);
80 virtual void output();
85 std::ofstream outputFile_;
Abstract base for periodic output and/or analysis actions.
Calculates the average and variance of a sampled property.
Parallel domain decomposition (DD) MD simulation.
Main object for a domain-decomposition MD simulation.
Periodically write simulation energies to Log output.
Saving / output archive for binary ostream.
Utility classes for scientific computation.
Saving archive for binary istream.