How theburkelab/msi works
This repository is a development-stage chemical-kinetics simulation and mechanism-optimization package. Its principal workflow is to parse experiment descriptions, run reactor simulations against a Cantera mechanism, compare simulated outputs with experimental observations, assemble sensitivity/target matrices, and optimize mechanism parameters; optional branches cover absorbance and master-equation treatment. The sampled runner and instrument code support the simulation and sensitivity links shown. The README documents no capabilities, and several modules were not sampled, so links to those subsystems are limited to relationships supported by the tree and sampled imports.
Main entry points: opt_runner.py Experiment runner · optimization_shell_chebyshev.py Chebyshev optimizer · shock_tube.py Shock tube · cti_processor.py Mechanism processor
Components 21
Experiment inputs
- Experiment parser
simulations/yaml_parser.py - Absorbance curves
simulations/absorbance/curve_superimpose.py
Reactor simulation
- Simulation base
simulations/simulation.py - Shock tube
simulations/instruments/shock_tube.py - Ignition delay
simulations/instruments/ignition_delay.py - JSR reactor
simulations/instruments/jsr_steadystate.py - Flow reactor
simulations/instruments/flow_reactor.py - RCM
simulations/instruments/RCM.py - Flame simulation
simulations/instruments/flames.py - Variable-pressure shock
simulations/instruments/variable_pressure_shock_tube.py - Absorbance modeling
simulations/absorbance/curve_superimpose.py
Parameter optimization
- Experiment runner
optimization/opt_runner.py - Chebyshev optimizer
optimization/optimization_shell_chebyshev.py - Sensitivity matrices
optimization/matrix_loader.py - Master equation
master_equation/master_equation.py
Mechanism processing
- Mechanism processor
cti_core/cti_processor.py - Mechanism combiner
cti_core/cti_combine.py - CTI writer
utilities/soln2cti_py3.py
Other components
- Researcher
- Kinetic mechanism
- Optimized parameters
Connections 24
- Researcher → Chebyshev optimizer: configures
- Chebyshev optimizer → Experiment runner: dispatches experiments
- Experiment runner → Experiment parser: parses inputs
- Experiment runner → Shock tube: runs reactor
- Experiment runner → Ignition delay: runs delay
- Experiment runner → JSR reactor: runs reactor
- Experiment runner → Flow reactor: runs reactor
- Experiment runner → RCM: runs reactor
- Experiment runner → Flame simulation: runs flames
- Experiment runner → Variable-pressure shock: runs reactor
- Chebyshev optimizer → Sensitivity matrices: builds matrices
- Chebyshev optimizer → Master equation: builds master matrix
- Chebyshev optimizer → Optimized parameters: produces
- Experiment runner → Absorbance curves: uses absorbance data
- Experiment runner → Absorbance modeling: superimposes curves
- Absorbance modeling → Shock tube: uses time history
- Shock tube → Simulation base: inherits
- Ignition delay → Simulation base: inherits
- Shock tube → Mechanism processor: uses mechanism
- Ignition delay → Mechanism processor: uses mechanism
- Mechanism processor → Kinetic mechanism: loads
- Mechanism processor → CTI writer: writes mechanism
- Sensitivity matrices → Master equation: uses equations
- Mechanism combiner → Kinetic mechanism: combines reactions