PyCatKin
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Contents:
Installation
Code overview
Examples
User interface (API)
How to cite
Additional reading
Glossary
PyCatKin
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Index
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Index
A
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C
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D
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E
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F
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G
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I
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J
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L
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M
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N
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P
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R
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S
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U
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V
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W
A
activity() (pycatkin.classes.system.System method)
add_energy_landscape() (pycatkin.classes.system.System method)
add_reaction() (pycatkin.classes.system.System method)
add_reactor() (pycatkin.classes.system.System method)
add_state() (pycatkin.classes.system.System method)
C
calc_electronic_energy() (pycatkin.classes.state.ScalingState method)
(pycatkin.classes.state.State method)
calc_free_energy() (pycatkin.classes.state.ScalingState method)
(pycatkin.classes.state.State method)
calc_rate_constants() (pycatkin.classes.reaction.Reaction method)
calc_reaction_energy() (pycatkin.classes.reaction.Reaction method)
(pycatkin.classes.reaction.ReactionDerivedReaction method)
(pycatkin.classes.reaction.UserDefinedReaction method)
calc_rotational_contrib() (pycatkin.classes.state.State method)
calc_translational_contrib() (pycatkin.classes.state.State method)
calc_vibrational_contrib() (pycatkin.classes.state.State method)
calc_zpe() (pycatkin.classes.state.State method)
check_rate_constants() (pycatkin.classes.system.System method)
Cite
CO oxidation in a reactor
CO oxidation volcano plot
Code overview
construct_energy_landscape() (pycatkin.classes.energy.Energy method)
CSTReactor (class in pycatkin.classes.reactor)
D
degree_of_rate_control() (pycatkin.classes.system.System method)
Direct methane to methanol
draw_energy_landscape() (pycatkin.classes.energy.Energy method)
draw_energy_landscape_simple() (pycatkin.classes.energy.Energy method)
E
Energy (class in pycatkin.classes.energy)
evaluate_energy_span_model() (pycatkin.classes.energy.Energy method)
F
find_steady() (pycatkin.classes.system.System method)
G
get_atoms() (pycatkin.classes.state.State method)
get_correlated_state_noises() (pycatkin.classes.uncertainty.Uncertainty method)
get_dynamic_indices() (pycatkin.classes.reactor.CSTReactor method)
(pycatkin.classes.reactor.InfiniteDilutionReactor method)
(pycatkin.classes.reactor.Reactor method)
get_free_energy() (pycatkin.classes.state.State method)
get_mean_property_value() (pycatkin.classes.uncertainty.Uncertainty method)
get_noise() (pycatkin.classes.uncertainty.Uncertainty method)
get_noisy_sys_samples() (pycatkin.classes.uncertainty.Uncertainty method)
get_potential_energy() (pycatkin.classes.state.State method)
get_reaction_barriers() (pycatkin.classes.reaction.Reaction method)
get_reaction_energy() (pycatkin.classes.reaction.Reaction method)
get_vibrations() (pycatkin.classes.state.State method)
Glossary
I
InfiniteDilutionReactor (class in pycatkin.classes.reactor)
Installation
J
jacobian() (pycatkin.classes.reactor.CSTReactor method)
(pycatkin.classes.reactor.InfiniteDilutionReactor method)
(pycatkin.classes.reactor.Reactor method)
L
Literature
M
module
pycatkin.classes.energy
pycatkin.classes.reaction
pycatkin.classes.reactor
pycatkin.classes.state
pycatkin.classes.system
pycatkin.classes.uncertainty
pycatkin.constants
pycatkin.functions
N
names_to_indices() (pycatkin.classes.system.System method)
P
plot_transient() (pycatkin.classes.system.System method)
pycatkin.classes.energy
module
pycatkin.classes.reaction
module
pycatkin.classes.reactor
module
pycatkin.classes.state
module
pycatkin.classes.system
module
pycatkin.classes.uncertainty
module
pycatkin.constants
module
pycatkin.functions
module
R
Reaction (class in pycatkin.classes.reaction)
reaction_derivatives() (pycatkin.classes.system.System method)
reaction_terms() (pycatkin.classes.system.System method)
ReactionDerivedReaction (class in pycatkin.classes.reaction)
Reactor (class in pycatkin.classes.reactor)
rhs() (pycatkin.classes.reactor.CSTReactor method)
(pycatkin.classes.reactor.InfiniteDilutionReactor method)
(pycatkin.classes.reactor.Reactor method)
run_and_return_tof() (pycatkin.classes.system.System method)
S
save_energy() (pycatkin.classes.state.State method)
save_pdb() (pycatkin.classes.state.ScalingState method)
(pycatkin.classes.state.State method)
save_pickle() (pycatkin.classes.energy.Energy method)
(pycatkin.classes.reaction.Reaction method)
(pycatkin.classes.reactor.Reactor method)
(pycatkin.classes.state.ScalingState method)
(pycatkin.classes.state.State method)
(pycatkin.classes.system.System method)
save_vibrations() (pycatkin.classes.state.State method)
ScalingState (class in pycatkin.classes.state)
set_correlated_state_noises() (pycatkin.classes.uncertainty.Uncertainty method)
set_energy_modifier() (pycatkin.classes.state.State method)
set_indices() (pycatkin.classes.reactor.Reactor method)
set_parameters() (pycatkin.classes.system.System method)
set_scaling() (pycatkin.classes.reactor.Reactor method)
solve_odes() (pycatkin.classes.system.System method)
species_jacobian() (pycatkin.classes.system.System method)
species_odes() (pycatkin.classes.system.System method)
State (class in pycatkin.classes.state)
System (class in pycatkin.classes.system)
U
Uncertainty (class in pycatkin.classes.uncertainty)
UserDefinedReaction (class in pycatkin.classes.reaction)
V
view_atoms() (pycatkin.classes.state.ScalingState method)
(pycatkin.classes.state.State method)
W
write_results() (pycatkin.classes.system.System method)