8 #include "MdAnalyzerFactory.h" 11 #include "MdEnergyAnalyzer.h" 12 #include "MdEnergyOutput.h" 13 #include "MdPotentialEnergyAverage.h" 14 #include "MdKineticEnergyAverage.h" 15 #include "MdPressureAverage.h" 16 #include "MdStressAutoCorr.h" 17 #include "MdPairEnergyCoefficients.h" 19 #include "MdIntraBondStressAutoCorr.h" 20 #include "MdIntraBondTensorAutoCorr.h" 23 #include <mcMd/mdSimulation/MdSimulation.h> 35 : systemFactory_(simulation, system),
36 simulationPtr_(&simulation),
52 if (className ==
"MdEnergyAnalyzer") {
55 if (className ==
"MdEnergyOutput") {
58 if (className ==
"MdPotentialEnergyAverage") {
61 if (className ==
"MdKineticEnergyAverage") {
64 if (className ==
"MdPressureAverage") {
67 if (className ==
"MdStressAutoCorr") {
73 if (className ==
"MdPairEnergyCoefficients") {
80 if (className ==
"MdIntraBondStressAutoCorr") {
83 if (className ==
"MdIntraBondTensorAutoCorr") {
90 ptr = systemFactory_.
factory(className);
MdPotentialEnergyAverage averages of total potential energy.
Autocorrelation for bond stress of a molecule.
Analyzer to output the total pair energy and the sum of squares of the monomeric and molecular pair e...
virtual Analyzer * factory(const std::string &className) const
Return pointer to a new Analyzer object.
MdSystem & system() const
Return reference to parent MdSystem.
Calculate average scalar pressure for an MdSystem.
MdKineticEnergyAverage averages of total kinetic energy.
Abstract base for periodic output and/or analysis actions.
Analyzer * trySubfactories(const std::string &className) const
Search through subfactories for match.
Utility classes for scientific computation.
virtual Analyzer * factory(const std::string &className) const
Return pointer to a new Analyzer object.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
A System for Molecular Dynamics simulation.
Compute averages and output block averages of energy components.
Analyzer to output total potential and kinetic energies.
A molecular dynamics simulation of a single MdSystem.
Autocorrelation for bond orientation of of a molecule.
MdAnalyzerFactory(MdSimulation &simulation, MdSystem &system)
Constructor.
Analyzer to calculate average isotropic pressure.