Index

A

add_axis() (itcsimlib.itc_grid.ITCGrid method) add_bounds() (itcsimlib.itc_fit.ITCFit method) add_component() (itcsimlib.itc_model.ITCModel method) add_dG() (itcsimlib.model_drakon.DRAKONIsingModel method) add_dH() (itcsimlib.model_drakon.DRAKONIsingModel method) add_experiment() (itcsimlib.itc_sim.ITCSim method) (itcsimlib.manipulator.Visualizer method)

add_experiment_file() (itcsimlib.itc_sim.ITCSim method) add_experiment_synthetic() (itcsimlib.itc_sim.ITCSim method) add_parameter() (itcsimlib.itc_model.ITCModel method) (itcsimlib.model_drakon.DRAKONIsingModel method) (itcsimlib.model_ising.Ising method)

B

bound (itcsimlib.model_ising.Ising attribute)

bounds (itcsimlib.itc_fit.ITCFit attribute)

C

cal_from_J() (in module itcsimlib.thermo) calc() (itcsimlib.model_trap.TRAP_DLL_Model method) callback (itcsimlib.itc_grid.ITCGrid attribute) change_component_name() (itcsimlib.itc_experiment.ITCExperimentBase method) chisq (itcsimlib.itc_experiment.ITCExperimentBase attribute) (itcsimlib.itc_fit.ITCFit attribute) (itcsimlib.itc_sim.ITCSim attribute) (itcsimlib.mass_spec.MSExperiment attribute)

close() (itcsimlib.manipulator.Manipulator method) components (itcsimlib.itc_model.ITCModel attribute) Concentrations (itcsimlib.itc_experiment.ITCExperimentBase attribute) (itcsimlib.mass_spec.MSExperiment attribute) config_expressions (itcsimlib.model_ising.Ising attribute) configs (itcsimlib.model_ising.Ising attribute) convert_from_J() (in module itcsimlib.thermo) convert_to_J() (in module itcsimlib.thermo) count_occupied() (itcsimlib.model_drakon.DRAKONIsingModel method)

D

define_axis() (itcsimlib.itc_grid.ITCGrid method) dG_from_Kd() (in module itcsimlib.thermo) dG_vant_Hoff() (in module itcsimlib.thermo) dG_vant_Hoff_dH() (in module itcsimlib.thermo) dH_vant_Hoff() (in module itcsimlib.thermo)

dK_Gibbs_Helmholtz() (in module itcsimlib.thermo) done() (itcsimlib.itc_sim.ITCSim method) DRAKONIsingModel (class in itcsimlib.model_drakon) draw_lattices() (itcsimlib.model_ising.Ising method) dS_from_dGdH() (in module itcsimlib.thermo)

E

enthalpies (itcsimlib.model_ising.Ising attribute) entry_update() (itcsimlib.manipulator.Manipulator method) estimate() (itcsimlib.itc_fit.ITCFit method) estimate_bootstrap() (itcsimlib.itc_fit.ITCFit method)

estimate_sigma() (itcsimlib.itc_fit.ITCFit method) experiments (itcsimlib.itc_sim.ITCSim attribute) export_data() (itcsimlib.itc_sim.ITCSim method) export_to_file() (itcsimlib.itc_experiment.ITCExperimentBase method) (itcsimlib.mass_spec.MSExperiment method)

F

fit (itcsimlib.itc_grid.ITCGrid attribute)

FullAdditive (class in itcsimlib.model_ising)

G

get_axis_names() (itcsimlib.itc_grid.ITCGrid method) get_chisq() (itcsimlib.itc_experiment.ITCExperimentBase method) (itcsimlib.itc_experiment.ITCExperimentSynthetic method) (itcsimlib.itc_sim.ITCSim method) (itcsimlib.mass_spec.MSExperiment method) (itcsimlib.mass_spec.MSExperimentSynthetic method) get_component_names() (itcsimlib.itc_model.ITCModel method) get_experiment_by_title() (itcsimlib.itc_sim.ITCSim method) get_model_param() (itcsimlib.itc_sim.ITCSim method) get_model_params() (itcsimlib.itc_sim.ITCSim method) get_param() (itcsimlib.itc_model.ITCModel method)

get_param_bounds() (itcsimlib.itc_model.ITCModel method) get_param_description() (itcsimlib.itc_model.ITCModel method) get_param_names() (itcsimlib.itc_model.ITCModel method) get_param_type() (itcsimlib.itc_model.ITCModel method) get_params() (itcsimlib.itc_model.ITCModel method) get_partition_function() (itcsimlib.model_ising.Ising method) get_ratios() (in module itcsimlib.thermo) get_scale() (in module itcsimlib.thermo) get_sim() (itcsimlib.itc_fit.ITCFit method) get_site_occupancy() (itcsimlib.model_ising.Ising method) gibbs (itcsimlib.model_ising.Ising attribute)

H

HalfAdditive (class in itcsimlib.model_ising)

I

IK (class in itcsimlib.model_trap) IKi (class in itcsimlib.model_trap) initialize() (itcsimlib.model_drakon.DRAKONIsingModel method) initialized (itcsimlib.itc_experiment.ITCExperimentSynthetic attribute) iQ (itcsimlib.itc_calc.ITCCalc attribute) Ising (class in itcsimlib.model_ising) ITCCalc (class in itcsimlib.itc_calc) ITCExperiment (class in itcsimlib.itc_experiment) ITCExperimentBase (class in itcsimlib.itc_experiment) ITCExperimentSynthetic (class in itcsimlib.itc_experiment) ITCFit (class in itcsimlib.itc_fit) ITCGrid (class in itcsimlib.itc_grid) ITCModel (class in itcsimlib.itc_model) ITCSim (class in itcsimlib.itc_sim)

itcsimlib.itc_calc (module) itcsimlib.itc_experiment (module) itcsimlib.itc_fit (module) itcsimlib.itc_grid (module) itcsimlib.itc_model (module) itcsimlib.itc_sim (module) itcsimlib.manipulator (module) itcsimlib.mass_spec (module) itcsimlib.model_drakon (module) itcsimlib.model_independent (module) itcsimlib.model_ising (module) itcsimlib.model_trap (module) itcsimlib.thermo (module) itcsimlib.utilities (module)

J

J_from_cal() (in module itcsimlib.thermo)

K

Kd_from_dG() (in module itcsimlib.thermo)

L

Lattice (itcsimlib.mass_spec.MSExperiment attribute) lattice_name (itcsimlib.itc_model.ITCModel attribute) libpath (itcsimlib.model_trap.IK attribute) (itcsimlib.model_trap.IKi attribute) (itcsimlib.model_trap.SK attribute) (itcsimlib.model_trap.SKa attribute) (itcsimlib.model_trap.TRAP_DLL_Model attribute), [1]

Ligand (itcsimlib.mass_spec.MSExperiment attribute) ligand_name (itcsimlib.itc_model.ITCModel attribute)

M

make_figures() (itcsimlib.manipulator.Visualizer method) make_plot() (itcsimlib.itc_experiment.ITCExperimentBase method) (itcsimlib.mass_spec.MSExperiment method) make_plots() (itcsimlib.itc_sim.ITCSim method) make_population_plot() (itcsimlib.mass_spec.MSExperiment method) Manipulator (class in itcsimlib.manipulator)

model (itcsimlib.itc_calc.ITCCalc attribute) (itcsimlib.itc_fit.ITCFit attribute) (itcsimlib.itc_sim.ITCSim attribute) MSExperiment (class in itcsimlib.mass_spec) MSExperimentSynthetic (class in itcsimlib.mass_spec) MSModel (class in itcsimlib.mass_spec)

N

nconfigs (itcsimlib.model_ising.Ising attribute) NModes (class in itcsimlib.model_independent)

noise (itcsimlib.itc_experiment.ITCExperimentSynthetic attribute) NonAdditive (class in itcsimlib.model_ising) normalize() (in module itcsimlib.thermo)

O

OneMode (class in itcsimlib.model_independent) optimize() (itcsimlib.itc_fit.ITCFit method) (itcsimlib.itc_grid.ITCGrid method)

oQ (itcsimlib.itc_calc.ITCCalc attribute)

P

parameter_symbols (itcsimlib.model_ising.Ising attribute) params (itcsimlib.itc_model.ITCModel attribute) PopFits (itcsimlib.mass_spec.MSExperiment attribute)

PopIntens (itcsimlib.mass_spec.MSExperiment attribute) PopSigmas (itcsimlib.mass_spec.MSExperiment attribute) precision (itcsimlib.model_ising.Ising attribute)

Q

Q() (itcsimlib.itc_model.ITCModel method) (itcsimlib.mass_spec.MSModel method) (itcsimlib.model_independent.NModes method) (itcsimlib.model_independent.OneMode method) (itcsimlib.model_ising.Ising method) (itcsimlib.model_trap.IK method) (itcsimlib.model_trap.IKi method) (itcsimlib.model_trap.SK method) (itcsimlib.model_trap.SKa method)

R

read_itcsimlib_exp() (in module itcsimlib.utilities) read_itcsimlib_pickle() (in module itcsimlib.utilities) read_nitpic_exp() (in module itcsimlib.utilities) read_params_from_file() (in module itcsimlib.utilities)

remove_all_experiments() (itcsimlib.itc_sim.ITCSim method) remove_experiment() (itcsimlib.itc_sim.ITCSim method) run() (itcsimlib.itc_calc.ITCCalc method) (itcsimlib.itc_sim.ITCSim method)

S

savitzky_golay() (in module itcsimlib.utilities) set_energies() (itcsimlib.mass_spec.MSModel method) (itcsimlib.model_drakon.DRAKONIsingModel method) (itcsimlib.model_ising.FullAdditive method) (itcsimlib.model_ising.HalfAdditive method) (itcsimlib.model_ising.Ising method) (itcsimlib.model_ising.NonAdditive method) set_model() (itcsimlib.itc_sim.ITCSim method) set_model_param() (itcsimlib.itc_sim.ITCSim method) set_model_params() (itcsimlib.itc_sim.ITCSim method) set_param() (itcsimlib.itc_model.ITCModel method) (itcsimlib.model_drakon.DRAKONIsingModel method) set_params() (itcsimlib.itc_model.ITCModel method)

set_probabilities() (itcsimlib.model_ising.Ising method) set_sim() (itcsimlib.itc_fit.ITCFit method) set_units() (itcsimlib.itc_model.ITCModel method) setup() (itcsimlib.model_drakon.DRAKONIsingModel method) sim (itcsimlib.itc_grid.ITCGrid attribute) SK (class in itcsimlib.model_trap) SKa (class in itcsimlib.model_trap) slide_rescale() (itcsimlib.manipulator.Manipulator method) slide_update() (itcsimlib.manipulator.Manipulator method) spline (itcsimlib.itc_experiment.ITCExperiment attribute) start() (itcsimlib.itc_model.ITCModel method) (itcsimlib.model_trap.TRAP_DLL_Model method) stop() (itcsimlib.itc_model.ITCModel method) (itcsimlib.model_trap.TRAP_DLL_Model method)

T

T (itcsimlib.itc_experiment.ITCExperimentBase attribute) (itcsimlib.mass_spec.MSExperiment attribute)

T0 (itcsimlib.itc_calc.ITCCalc attribute) TRAP_DLL_Model (class in itcsimlib.model_trap)

U

units (itcsimlib.itc_model.ITCModel attribute)

update_figures() (itcsimlib.manipulator.Visualizer method)

V

verbose (itcsimlib.itc_grid.ITCGrid attribute)

Visualizer (class in itcsimlib.manipulator)

W

weights (itcsimlib.model_ising.Ising attribute) write_data_to_file() (in module itcsimlib.utilities)

write_itcsimlib_pickle() (in module itcsimlib.utilities) write_params_to_file() (in module itcsimlib.utilities)