8 #include "SystemAnalyzerFactory.h" 11 #include <mcMd/analyzers/simulation/LogProgress.h> 12 #include "ConfigWriter.h" 15 #include "StructureFactorP.h" 16 #include "StructureFactorPGrid.h" 17 #include "StructureFactor.h" 18 #include "StructureFactorGrid.h" 19 #include "CompositionProfile.h" 21 #include "BoundaryAverage.h" 22 #include "ClusterHistogram.h" 25 #include "RadiusGyration.h" 26 #include "BlockRadiusGyration.h" 27 #include "BondLengthDist.h" 28 #include "IntraStructureFactor.h" 29 #include "IntraStructureFactorGrid.h" 31 #include "IntraPairAutoCorr.h" 32 #include "RingRouseAutoCorr.h" 33 #include "LinearRouseAutoCorr.h" 38 #include <mcMd/analyzers/perturb/BennettsMethod.h> 40 #include <mcMd/analyzers/perturb/PerturbDerivative.h> 53 : simulationPtr_(&simulation),
64 if (className ==
"LogProgress") {
67 if (className ==
"ConfigWriter") {
70 if (className ==
"RDF") {
71 ptr =
new RDF(system());
73 if (className ==
"StructureFactorP") {
76 if (className ==
"StructureFactorPGrid") {
79 if (className ==
"StructureFactor") {
82 if (className ==
"StructureFactorGrid") {
85 if (className ==
"BoundaryAverage") {
88 if (className ==
"CompositionProfile") {
91 if (className ==
"AtomMSD") {
94 if (className ==
"VanHove") {
97 if (className ==
"ClusterHistogram") {
103 if (className ==
"IntraStructureFactor") {
106 if (className ==
"IntraStructureFactorGrid") {
109 if (className ==
"RadiusGyration") {
112 if (className ==
"BlockRadiusGyration") {
115 if (className ==
"BondLengthDist") {
118 if (className ==
"ComMSD") {
119 ptr =
new ComMSD(system());
121 if (className ==
"IntraPairAutoCorr") {
124 if (className ==
"LinearRouseAutoCorr") {
127 if (className ==
"RingRouseAutoCorr") {
135 if (className ==
"PerturbDerivative") {
138 if (className ==
"BennettsMethod") {
Periodically dump system configuration to a new file.
StructureFactorP evaluates partial structure factors in Fourier space.
SystemAnalyzerFactory(Simulation &simulation, System &system)
Constructor.
Intramolecular contribution to the structure factor S(k)
Radius of gyration of different blocks in a molecule.
Autocorrelation for vector separation of any two monomers on a molecule.
A set of interacting Molecules enclosed by a Boundary.
Identify micelle clusters in polymeric systems.
The main object in a simulation, which coordinates others.
Autocorrelation for Rouse mode coefficients of a linear molecule.
Evaluates the van Hove function S(k,t) for one or more wavevector k.
StructureFactorGrid evaluates structure factors in Fourier space.
StructureFactorPGrid evaluates structure factors in Fourier space.
Radius of gyration of a molecule.
RDF evaluates the atomic radial distribution function.
Abstract base for periodic output and/or analysis actions.
Periodically write step number to a Log file.
Utility classes for scientific computation.
Autocorrelation for vector separation of two atoms on a molecule.
Average of boundary lengths and volume of simulation cell.
virtual Analyzer * factory(const std::string &className) const
Return pointer to a new Analyzer object.
PerturbDerivative returns average value of Perturbation::derivative().
StructureFactor evaluates structure factors in Fourier space.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
Bennett's method estimates free energy difference between two states.
BondLengthDist evaluates the distribution function of the lengths of the bonds.
IntraStructureFactorGrid evaluates structure factors in Fourier space.
Molecular center of mass mean squared displacement.
CompositionProfile evaluates the distribution of monomer positions along several user-specified direc...
Autocorrelation for Rouse mode coefficients of a ring molecule.